# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_TTN1
_database_code_depnum_ccdc_archive 'CCDC 1492704'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTN1
;
_chemical_name_common            TTN1
_chemical_melting_point          522
_chemical_formula_moiety         'C14 H8 S4'
_chemical_formula_sum            'C14 H8 S4'
_chemical_formula_weight         304.44

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   7.4504(9)
_cell_length_b                   8.4459(9)
_cell_length_c                   10.8382(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.345(12)
_cell_angle_gamma                90.00
_cell_volume                     654.43(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    608
_cell_measurement_theta_min      3.739
_cell_measurement_theta_max      25.532

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
the single crystal was obtained by recrystallization from
dichloromethane
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2580
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         28.58
_reflns_number_total             1484
_reflns_number_gt                959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1484
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65170(13) 0.27605(11) 0.01795(10) 0.0549(3) Uani 1 1 d . . .
S2 S 0.44203(13) 0.43175(11) 0.18011(9) 0.0532(3) Uani 1 1 d . . .
C6 C 0.4742(5) 0.9098(5) 0.1942(5) 0.0661(12) Uani 1 1 d . . .
H6 H 0.4505 0.9945 0.1370 0.079 Uiso 1 1 calc R . .
C4 C 0.5781(6) 0.8116(7) 0.4101(5) 0.0787(14) Uani 1 1 d . . .
H4 H 0.6203 0.8312 0.4980 0.094 Uiso 1 1 calc R . .
C7 C 0.4446(5) 0.7558(4) 0.1496(4) 0.0503(9) Uani 1 1 d . . .
C3 C 0.5549(5) 0.6582(6) 0.3666(4) 0.0648(12) Uani 1 1 d . . .
H3 H 0.5866 0.5742 0.4241 0.078 Uiso 1 1 calc R . .
C5 C 0.5402(6) 0.9357(6) 0.3262(5) 0.0823(16) Uani 1 1 d . . .
H5 H 0.5587 1.0387 0.3575 0.099 Uiso 1 1 calc R . .
C1 C 0.5195(4) 0.4395(3) 0.0414(3) 0.0422(8) Uani 1 1 d . . .
C2 C 0.4830(4) 0.6301(4) 0.2347(4) 0.0472(9) Uani 1 1 d . . .


_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 C1 1.756(3) . ?
S1 C7 1.775(4) 3_665 ?
S2 C1 1.757(3) . ?
S2 C2 1.774(4) . ?
C6 C7 1.384(5) . ?
C6 C5 1.393(6) . ?
C6 H6 0.9300 . ?
C4 C5 1.364(7) . ?
C4 C3 1.372(6) . ?
C4 H4 0.9300 . ?
C7 C2 1.383(5) . ?
C7 S1 1.775(4) 3_665 ?
C3 C2 1.398(5) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C1 C1 1.337(6) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 100.69(17) . 3_665 ?
C1 S2 C2 100.56(15) . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 S1 121.0(3) . 3_665 ?
C6 C7 S1 118.6(4) . 3_665 ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C1 S1 121.9(3) 3_665 . ?
C1 C1 S2 122.8(3) 3_665 . ?
S1 C1 S2 115.30(18) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 S2 121.2(3) . . ?
C3 C2 S2 118.8(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
C5 C6 C7 C2 -1.1(5) . . . . ?
C5 C6 C7 S1 176.6(3) . . . 3_665 ?
C5 C4 C3 C2 -3.0(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C7 C6 C5 C4 1.1(6) . . . . ?
C7 S1 C1 C1 -42.2(4) 3_665 . . 3_665 ?
C7 S1 C1 S2 137.5(2) 3_665 . . . ?
C2 S2 C1 C1 -42.2(4) . . . 3_665 ?
C2 S2 C1 S1 138.1(2) . . . . ?
C6 C7 C2 C3 -1.0(5) . . . . ?
S1 C7 C2 C3 -178.6(3) 3_665 . . . ?
C6 C7 C2 S2 178.8(3) . . . . ?
S1 C7 C2 S2 1.2(4) 3_665 . . . ?
C4 C3 C2 C7 3.0(5) . . . . ?
C4 C3 C2 S2 -176.8(3) . . . . ?
C1 S2 C2 C7 40.6(3) . . . . ?
C1 S2 C2 C3 -139.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.889
_diffrn_reflns_theta_full        28.58
_diffrn_measured_fraction_theta_full 0.889
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TTN2
_database_code_depnum_ccdc_archive 'CCDC 1492705'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTN2
;
_chemical_name_common            TTN2
_chemical_melting_point          582.7
_chemical_formula_moiety         'C18 H16 O4 S4'
_chemical_formula_sum            'C18 H16 O4 S4'
_chemical_formula_weight         424.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.6110(5)
_cell_length_b                   10.1047(5)
_cell_length_c                   7.3307(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.481(4)
_cell_angle_gamma                90.00
_cell_volume                     928.18(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1783
_cell_measurement_theta_min      3.939
_cell_measurement_theta_max      28.157

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73049
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystal was obtained by recrystallization from
dichloromethane
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3732
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         28.35
_reflns_number_total             2093
_reflns_number_gt                1652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.1369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2093
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.65977(4) 0.55887(6) 0.44307(8) 0.04715(19) Uani 1 1 d . . .
S1 S 0.50042(4) 0.68047(6) 0.66562(7) 0.04621(19) Uani 1 1 d . . .
O2 O 0.05788(11) 0.79657(18) 0.3496(2) 0.0601(5) Uani 1 1 d . . .
O1 O 0.18646(13) 0.99075(18) 0.4457(2) 0.0590(4) Uani 1 1 d . . .
C9 C -0.01533(17) 0.6922(3) 0.3024(4) 0.0751(9) Uani 1 1 d . . .
H9A H 0.0106 0.6379 0.2096 0.113 Uiso 1 1 calc R . .
H9B H -0.0835 0.7285 0.2566 0.113 Uiso 1 1 calc R . .
H9C H -0.0226 0.6395 0.4093 0.113 Uiso 1 1 calc R . .
C2 C 0.36705(14) 0.7104(2) 0.5699(2) 0.0383(5) Uani 1 1 d . . .
C6 C 0.19385(15) 0.6328(2) 0.4436(3) 0.0433(5) Uani 1 1 d . . .
H6 H 0.1483 0.5632 0.4065 0.052 Uiso 1 1 calc R . .
C5 C 0.15878(15) 0.7612(3) 0.4215(3) 0.0452(5) Uani 1 1 d . . .
C1 C 0.53336(14) 0.5507(2) 0.5228(3) 0.0396(5) Uani 1 1 d . . .
C3 C 0.33256(15) 0.8411(2) 0.5435(3) 0.0414(5) Uani 1 1 d . . .
H3 H 0.3797 0.9106 0.5734 0.050 Uiso 1 1 calc R . .
C7 C 0.70177(15) 0.3931(2) 0.4780(2) 0.0386(5) Uani 1 1 d . . .
C8 C 0.2510(2) 1.0985(3) 0.5168(3) 0.0613(7) Uani 1 1 d . . .
H8A H 0.3148 1.1018 0.4569 0.092 Uiso 1 1 calc R . .
H8B H 0.2696 1.0866 0.6464 0.092 Uiso 1 1 calc R . .
H8C H 0.2121 1.1797 0.4952 0.092 Uiso 1 1 calc R . .
C4 C 0.22829(16) 0.8670(2) 0.4727(3) 0.0442(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C1 1.761(2) . ?
S2 C7 1.767(2) . ?
S1 C1 1.757(2) . ?
S1 C2 1.7737(18) . ?
O2 C5 1.369(2) . ?
O2 C9 1.419(3) . ?
O1 C4 1.363(3) . ?
O1 C8 1.422(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 C7 1.379(3) 3_666 ?
C2 C3 1.397(3) . ?
C6 C5 1.374(3) . ?
C6 C7 1.400(3) 3_666 ?
C6 H6 0.9300 . ?
C5 C4 1.407(3) . ?
C1 C1 1.344(4) 3_666 ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C7 C2 1.379(3) 3_666 ?
C7 C6 1.400(3) 3_666 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C1 S2 C7 100.09(10) . . ?
C1 S1 C2 99.73(9) . . ?
C5 O2 C9 116.8(2) . . ?
C4 O1 C8 116.94(17) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C2 C3 120.29(17) 3_666 . ?
C7 C2 S1 120.85(17) 3_666 . ?
C3 C2 S1 118.86(16) . . ?
C5 C6 C7 120.0(2) . 3_666 ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 3_666 . ?
O2 C5 C6 124.4(2) . . ?
O2 C5 C4 115.4(2) . . ?
C6 C5 C4 120.22(18) . . ?
C1 C1 S1 122.3(2) 3_666 . ?
C1 C1 S2 121.2(2) 3_666 . ?
S1 C1 S2 116.52(11) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C7 C6 119.9(2) 3_666 3_666 ?
C2 C7 S2 120.83(15) 3_666 . ?
C6 C7 S2 119.30(17) 3_666 . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C4 C3 124.3(2) . . ?
O1 C4 C5 116.07(18) . . ?
C3 C4 C5 119.6(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
C1 S1 C2 C7 42.87(18) . . . 3_666 ?
C1 S1 C2 C3 -137.09(16) . . . . ?
C9 O2 C5 C6 2.6(3) . . . . ?
C9 O2 C5 C4 -177.9(2) . . . . ?
C7 C6 C5 O2 -178.74(17) 3_666 . . . ?
C7 C6 C5 C4 1.7(3) 3_666 . . . ?
C2 S1 C1 C1 -44.2(3) . . . 3_666 ?
C2 S1 C1 S2 136.41(12) . . . . ?
C7 S2 C1 C1 -43.7(2) . . . 3_666 ?
C7 S2 C1 S1 135.70(11) . . . . ?
C7 C2 C3 C4 1.4(3) 3_666 . . . ?
S1 C2 C3 C4 -178.60(14) . . . . ?
C1 S2 C7 C2 43.98(18) . . . 3_666 ?
C1 S2 C7 C6 -135.60(15) . . . 3_666 ?
C8 O1 C4 C3 -8.3(3) . . . . ?
C8 O1 C4 C5 172.58(19) . . . . ?
C2 C3 C4 O1 178.49(19) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
O2 C5 C4 O1 0.4(3) . . . . ?
C6 C5 C4 O1 179.99(19) . . . . ?
O2 C5 C4 C3 -178.76(18) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.900
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.900
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_TTN3
_database_code_depnum_ccdc_archive 'CCDC 1492706'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTN3
;
_chemical_name_common            TTN3
_chemical_melting_point          567.7
_chemical_formula_moiety         'C15 H12 S8'
_chemical_formula_sum            'C7.50 H6 S4'
_chemical_formula_weight         224.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.8305(6)
_cell_length_b                   7.1569(5)
_cell_length_c                   15.0030(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.764(6)
_cell_angle_gamma                90.00
_cell_volume                     947.73(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2320
_cell_measurement_theta_min      5.9020
_cell_measurement_theta_max      70.7140

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    8.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26659
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
The single crystal was obtained by slowly evaporating the 
solvent of carbon disulfide at the room temperature
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4608
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.90
_diffrn_reflns_theta_max         70.78
_reflns_number_total             1803
_reflns_number_gt                1627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1056P)²+0.1554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1803
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.72301(7) 0.63645(9) 0.51737(4) 0.0307(3) Uani 1 1 d . . .
S2 S 0.61117(7) 0.34902(10) 0.39183(4) 0.0319(3) Uani 1 1 d . . .
S3 S 0.24911(8) 0.38763(10) 0.19893(4) 0.0352(3) Uani 1 1 d . . .
S4 S 0.10977(13) 0.87485(16) 0.45030(8) 0.0682(4) Uani 1 1 d . . .
C6 C 0.9874(3) 0.6044(5) 0.6791(2) 0.0412(7) Uani 1 1 d . . .
H6A H 1.0333 0.7222 0.6945 0.062 Uiso 1 1 calc R . .
H6B H 1.0034 0.5776 0.6174 0.062 Uiso 1 1 calc R . .
H6C H 1.0323 0.5076 0.7155 0.062 Uiso 1 1 calc R . .
C5 C 0.8202(3) 0.6136(4) 0.69473(17) 0.0297(6) Uani 1 1 d . . .
C4 C 0.7027(3) 0.6254(3) 0.63411(17) 0.0254(5) Uani 1 1 d . . .
C1 C 0.5683(3) 0.4967(3) 0.48166(15) 0.0255(5) Uani 1 1 d . . .
C2 C 0.4418(3) 0.3696(3) 0.32711(16) 0.0246(5) Uani 1 1 d . . .
C3 C 0.4363(3) 0.3779(3) 0.23640(17) 0.0276(6) Uani 1 1 d . . .
C7 C 0.5645(4) 0.3768(4) 0.17314(18) 0.0363(7) Uani 1 1 d . . .
H7A H 0.6029 0.2519 0.1678 0.054 Uiso 1 1 calc R . .
H7B H 0.6438 0.4575 0.1954 0.054 Uiso 1 1 calc R . .
H7C H 0.5289 0.4201 0.1157 0.054 Uiso 1 1 calc R . .
C8 C 0.0000 1.0000 0.5000 0.0427(10) Uani 1 2 d S . .


_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 C1 1.764(2) . ?
S1 C4 1.768(3) . ?
S2 C1 1.763(2) . ?
S2 C2 1.764(3) . ?
S3 C5 1.726(3) 3_666 ?
S3 C3 1.731(3) . ?
S4 C8 1.5305(11) . ?
C6 C5 1.503(4) . ?
C5 C4 1.361(4) . ?
C5 S3 1.726(3) 3_666 ?
C4 C2 1.419(4) 3_666 ?
C1 C1 1.341(5) 3_666 ?
C2 C3 1.362(4) . ?
C2 C4 1.419(4) 3_666 ?
C3 C7 1.499(4) . ?
C8 S4 1.5305(11) 3_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 100.04(11) . . ?
C1 S2 C2 99.92(12) . . ?
C5 S3 C3 93.56(13) 3_666 . ?
C4 C5 C6 129.1(3) . . ?
C4 C5 S3 109.4(2) . 3_666 ?
C6 C5 S3 121.4(2) . 3_666 ?
C5 C4 C2 113.8(2) . 3_666 ?
C5 C4 S1 124.5(2) . . ?
C2 C4 S1 121.7(2) 3_666 . ?
C1 C1 S2 123.5(3) 3_666 . ?
C1 C1 S1 123.6(3) 3_666 . ?
S2 C1 S1 112.92(13) . . ?
C3 C2 C4 113.8(2) . 3_666 ?
C3 C2 S2 123.9(2) . . ?
C4 C2 S2 122.29(19) 3_666 . ?
C2 C3 C7 128.9(3) . . ?
C2 C3 S3 109.3(2) . . ?
C7 C3 S3 121.8(2) . . ?
S4 C8 S4 180.000(1) . 3_576 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        70.78
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_TTN4
_database_code_depnum_ccdc_archive 'CCDC 1492707'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTN4
;
_chemical_name_common            TTN4
_chemical_melting_point          499
_chemical_formula_moiety         'C14 F8 S4'
_chemical_formula_sum            'C14 F8 S4'
_chemical_formula_weight         448.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.361(19)
_cell_length_b                   3.954(6)
_cell_length_c                   15.05(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.159(15)
_cell_angle_gamma                90.00
_cell_volume                     729.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.65

_exptl_crystal_description       platelet
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
the single crystal was obtained by recrystallization from
dichloromethane
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5080
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.65
_reflns_number_total             1373
_reflns_number_gt                973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1373
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.35250(7) 0.6838(2) 0.04943(5) 0.0481(3) Uani 1 1 d . . .
S1 S 0.45012(7) 0.6440(2) -0.13912(5) 0.0478(3) Uani 1 1 d . . .
F1 F 0.29617(17) 0.3234(6) -0.27796(12) 0.0736(7) Uani 1 1 d . . .
C2 C 0.2772(2) 0.5066(8) -0.04577(19) 0.0430(7) Uani 1 1 d . . .
C3 C 0.3198(2) 0.4909(8) -0.12760(19) 0.0419(7) Uani 1 1 d . . .
F2 F 0.09763(16) 0.0787(6) -0.26353(15) 0.0801(7) Uani 1 1 d . . .
F3 F 0.01689(16) 0.1071(6) -0.10541(15) 0.0801(7) Uani 1 1 d . . .
F4 F 0.13450(16) 0.3828(6) 0.03756(13) 0.0744(7) Uani 1 1 d . . .
C6 C 0.1147(3) 0.2354(9) -0.1129(3) 0.0554(9) Uani 1 1 d . . .
C1 C 0.4792(2) 0.5086(8) 0.03886(18) 0.0388(7) Uani 1 1 d . . .
C5 C 0.1560(3) 0.2211(9) -0.1926(2) 0.0542(9) Uani 1 1 d . . .
C4 C 0.2574(3) 0.3452(9) -0.1997(2) 0.0515(9) Uani 1 1 d . . .
C7 C 0.1757(3) 0.3749(9) -0.0402(2) 0.0513(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C1 1.738(4) . ?
S2 C2 1.754(4) . ?
S1 C3 1.749(4) . ?
S1 C1 1.754(4) 3_665 ?
F1 C4 1.328(4) . ?
C2 C7 1.371(5) . ?
C2 C3 1.400(4) . ?
C3 C4 1.377(5) . ?
F2 C5 1.336(4) . ?
F3 C6 1.329(4) . ?
F4 C7 1.334(4) . ?
C6 C5 1.363(5) . ?
C6 C7 1.366(5) . ?
C1 C1 1.337(5) 3_665 ?
C1 S1 1.754(4) 3_665 ?
C5 C4 1.363(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S2 C2 99.11(15) . . ?
C3 S1 C1 99.31(15) . 3_665 ?
C7 C2 C3 119.0(3) . . ?
C7 C2 S2 119.9(2) . . ?
C3 C2 S2 121.1(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 S1 119.9(2) . . ?
C2 C3 S1 121.6(2) . . ?
F3 C6 C5 120.2(3) . . ?
F3 C6 C7 120.2(3) . . ?
C5 C6 C7 119.5(3) . . ?
C1 C1 S2 123.4(3) 3_665 . ?
C1 C1 S1 122.0(3) 3_665 3_665 ?
S2 C1 S1 114.62(16) . 3_665 ?
F2 C5 C6 119.8(3) . . ?
F2 C5 C4 120.0(3) . . ?
C6 C5 C4 120.2(3) . . ?
F1 C4 C5 118.8(3) . . ?
F1 C4 C3 119.9(3) . . ?
C5 C4 C3 121.3(3) . . ?
F4 C7 C6 118.7(3) . . ?
F4 C7 C2 119.8(3) . . ?
C6 C7 C2 121.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.65
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_TTN6
_database_code_depnum_ccdc_archive 'CCDC 1492708'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTN6
;
_chemical_name_common            TTN6
_chemical_melting_point          523
_chemical_formula_moiety         'C14 H10 S5'
_chemical_formula_sum            'C14 H10 S5'
_chemical_formula_weight         338.52

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4061(9)
_cell_length_b                   7.7951(9)
_cell_length_c                   12.6647(11)
_cell_angle_alpha                83.801(8)
_cell_angle_beta                 83.450(9)
_cell_angle_gamma                77.253(10)
_cell_volume                     705.88(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1788
_cell_measurement_theta_min      3.125
_cell_measurement_theta_max      27.894

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_min  0.73671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
the single crystal was obtained by recrystallization from
dichloromethane
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4898
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         28.45
_reflns_number_total             3189
_reflns_number_gt                2346
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    calc
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3189
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S4 S 0.28416(11) 0.22080(11) 0.08387(6) 0.0259(2) Uani 1 1 d . . .
S1 S 0.28013(11) -0.01663(11) 0.31721(6) 0.0268(2) Uani 1 1 d . . .
S3 S -0.00517(10) 0.50033(10) 0.17727(6) 0.0263(2) Uani 1 1 d . . .
S2 S -0.01086(11) 0.26841(11) 0.40496(6) 0.0277(2) Uani 1 1 d . . .
S5 S 0.82746(11) 0.00016(11) 0.17718(7) 0.0292(2) Uani 1 1 d . . .
C6 C 0.4881(4) 0.0143(4) 0.2427(2) 0.0231(6) Uani 1 1 d . . .
C3 C 0.4909(4) 0.1141(4) 0.1413(2) 0.0225(6) Uani 1 1 d . . .
C2 C 0.1409(4) 0.2911(4) 0.1987(2) 0.0214(6) Uani 1 1 d . . .
C12 C -0.2165(4) 0.4656(4) 0.2473(2) 0.0232(7) Uani 1 1 d . . .
C7 C -0.2183(4) 0.3656(4) 0.3454(2) 0.0227(6) Uani 1 1 d . . .
C1 C 0.1384(4) 0.1957(4) 0.2937(2) 0.0223(6) Uani 1 1 d . . .
C4 C 0.6641(4) 0.1231(4) 0.0968(2) 0.0264(7) Uani 1 1 d . . .
C8 C -0.3875(4) 0.3469(4) 0.4009(2) 0.0275(7) Uani 1 1 d . . .
H8 H -0.3897 0.2758 0.4648 0.033 Uiso 1 1 calc R . .
C11 C -0.3821(4) 0.5462(4) 0.2062(2) 0.0265(7) Uani 1 1 d . . .
H11 H -0.3808 0.6093 0.1395 0.032 Uiso 1 1 calc R . .
C5 C 0.6609(4) -0.0545(4) 0.2742(2) 0.0248(7) Uani 1 1 d . . .
C13 C 0.7240(5) 0.2233(5) -0.0051(3) 0.0352(8) Uani 1 1 d . . .
H13A H 0.8493 0.2367 -0.0031 0.053 Uiso 1 1 calc R . .
H13B H 0.6430 0.3377 -0.0122 0.053 Uiso 1 1 calc R . .
H13C H 0.7177 0.1594 -0.0648 0.053 Uiso 1 1 calc R . .
C14 C 0.7161(5) -0.1575(5) 0.3771(2) 0.0354(8) Uani 1 1 d . . .
H14A H 0.8483 -0.2012 0.3718 0.053 Uiso 1 1 calc R . .
H14B H 0.6545 -0.2550 0.3908 0.053 Uiso 1 1 calc R . .
H14C H 0.6807 -0.0822 0.4344 0.053 Uiso 1 1 calc R . .
C9 C -0.5530(4) 0.4353(4) 0.3604(3) 0.0290(7) Uani 1 1 d . . .
H9 H -0.6660 0.4277 0.3989 0.035 Uiso 1 1 calc R . .
C10 C -0.5505(4) 0.5337(4) 0.2637(3) 0.0286(7) Uani 1 1 d . . .
H10 H -0.6615 0.5919 0.2368 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S4 C2 1.762(3) . ?
S4 C3 1.768(3) . ?
S1 C6 1.762(3) . ?
S1 C1 1.769(3) . ?
S3 C2 1.760(3) . ?
S3 C12 1.769(3) . ?
S2 C1 1.752(3) . ?
S2 C7 1.769(3) . ?
S5 C4 1.726(3) . ?
S5 C5 1.728(3) . ?
C6 C5 1.361(4) . ?
C6 C3 1.428(4) . ?
C3 C4 1.354(4) . ?
C2 C1 1.345(4) . ?
C12 C11 1.380(4) . ?
C12 C7 1.393(4) . ?
C7 C8 1.394(4) . ?
C4 C13 1.509(4) . ?
C8 C9 1.392(4) . ?
C11 C10 1.388(4) . ?
C5 C14 1.504(4) . ?
C9 C10 1.373(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
C2 S4 C3 100.45(13) . . ?
C6 S1 C1 100.08(14) . . ?
C2 S3 C12 101.39(14) . . ?
C1 S2 C7 101.26(13) . . ?
C4 S5 C5 93.20(15) . . ?
C5 C6 C3 113.2(3) . . ?
C5 C6 S1 124.2(2) . . ?
C3 C6 S1 122.6(2) . . ?
C4 C3 C6 113.7(3) . . ?
C4 C3 S4 124.3(2) . . ?
C6 C3 S4 122.0(2) . . ?
C1 C2 S3 122.2(2) . . ?
C1 C2 S4 124.4(2) . . ?
S3 C2 S4 113.33(16) . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 S3 119.1(2) . . ?
C7 C12 S3 121.0(2) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 S2 121.7(2) . . ?
C8 C7 S2 118.5(2) . . ?
C2 C1 S2 122.9(2) . . ?
C2 C1 S1 123.4(2) . . ?
S2 C1 S1 113.74(16) . . ?
C3 C4 C13 129.7(3) . . ?
C3 C4 S5 109.9(2) . . ?
C13 C4 S5 120.4(2) . . ?
C9 C8 C7 119.6(3) . . ?
C12 C11 C10 120.4(3) . . ?
C6 C5 C14 129.3(3) . . ?
C6 C5 S5 109.9(2) . . ?
C14 C5 S5 120.7(2) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        28.45
_diffrn_measured_fraction_theta_full 0.895
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_TTF3
_database_code_depnum_ccdc_archive 'CCDC 1492709'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTF3
;
_chemical_name_common            TTF3
_chemical_melting_point          571
_chemical_formula_moiety         'C14 H12 S6'
_chemical_formula_sum            'C14 H12 S6'
_chemical_formula_weight         372.60

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   17.1106(5)
_cell_length_b                   7.1272(2)
_cell_length_c                   13.5589(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.115(3)
_cell_angle_gamma                90.00
_cell_volume                     1603.58(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    289.9
_cell_measurement_reflns_used    1516
_cell_measurement_theta_min      6.735
_cell_measurement_theta_max      69.634

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_min  0.61809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
The single crystal was obtained by recrystallization from
chlorobenzene
;

_diffrn_ambient_temperature      289.9
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2727
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.61
_reflns_number_total             1495
_reflns_number_gt                1319
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1108P)²+0.2779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1495
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.52375(5) -0.02285(12) 0.12753(5) 0.0362(4) Uani 1 1 d . . .
S1 S 0.75145(5) 0.01353(10) 0.33877(6) 0.0349(4) Uani 1 1 d . . .
S2 S 0.61813(4) 0.01205(10) 0.44703(6) 0.0345(4) Uani 1 1 d . . .
C1 C 0.72200(18) 0.0090(3) 0.4555(2) 0.0242(6) Uani 1 1 d . . .
C5 C 0.62823(18) -0.0128(3) 0.1601(2) 0.0250(6) Uani 1 1 d . . .
C4 C 0.51504(18) -0.0144(3) 0.2518(2) 0.0273(6) Uani 1 1 d . . .
C3 C 0.59012(17) -0.0042(2) 0.3149(2) 0.0201(6) Uani 1 1 d . . .
C2 C 0.65355(16) -0.0033(2) 0.2640(2) 0.0202(6) Uani 1 1 d . . .
C7 C 0.6768(2) -0.0142(3) 0.0822(3) 0.0372(7) Uani 1 1 d . . .
H7A H 0.6642 -0.1247 0.0409 0.056 Uiso 1 1 calc R . .
H7B H 0.7331 -0.0140 0.1157 0.056 Uiso 1 1 calc R . .
H7C H 0.6642 0.0952 0.0400 0.056 Uiso 1 1 calc R . .
C6 C 0.43453(18) -0.0169(3) 0.2765(3) 0.0350(7) Uani 1 1 d . . .
H6A H 0.4059 0.0962 0.2519 0.053 Uiso 1 1 calc R . .
H6B H 0.4417 -0.0252 0.3488 0.053 Uiso 1 1 calc R . .
H6C H 0.4043 -0.1233 0.2445 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C4 1.729(3) . ?
S3 C5 1.735(3) . ?
S1 C2 1.738(3) . ?
S1 C1 1.775(3) . ?
S2 C3 1.741(3) . ?
S2 C1 1.753(3) . ?
C1 C1 1.345(5) 2_656 ?
C5 C2 1.371(4) . ?
C5 C7 1.495(4) . ?
C4 C3 1.361(4) . ?
C4 C6 1.495(4) . ?
C3 C2 1.421(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
C4 S3 C5 94.50(13) . . ?
C2 S1 C1 94.35(14) . . ?
C3 S2 C1 94.99(14) . . ?
C1 C1 S2 123.2(3) 2_656 . ?
C1 C1 S1 120.3(3) 2_656 . ?
S2 C1 S1 116.43(15) . . ?
C2 C5 C7 129.5(3) . . ?
C2 C5 S3 108.2(2) . . ?
C7 C5 S3 122.4(2) . . ?
C3 C4 C6 129.8(3) . . ?
C3 C4 S3 108.8(2) . . ?
C6 C4 S3 121.4(2) . . ?
C4 C3 C2 114.3(3) . . ?
C4 C3 S2 129.1(2) . . ?
C2 C3 S2 116.6(2) . . ?
C5 C2 C3 114.3(2) . . ?
C5 C2 S1 128.4(2) . . ?
C3 C2 S1 117.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.61
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_TTN9
_database_code_depnum_ccdc_archive 'CCDC 1492710'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
TTN9
;
_chemical_name_common            TTN9
_chemical_melting_point          '583, decomposed'
_chemical_formula_moiety         'C18 H12 O4 S4'
_chemical_formula_sum            'C18 H12 O4 S4'
_chemical_formula_weight         420.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.8871(15)
_cell_length_b                   11.518(2)
_cell_length_c                   18.586(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1688.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1510
_cell_measurement_theta_min      3.726
_cell_measurement_theta_max      27.436

_exptl_crystal_description       platelet
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
the single crystal was obtained by recrystallization from
dichloromethane
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6063
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         28.63
_reflns_number_total             3737
_reflns_number_gt                2295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3737
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.31826(13) 0.88978(9) 0.45332(5) 0.0476(3) Uani 1 1 d . . .
S1 S 0.00738(12) 0.65664(9) 0.58400(5) 0.0463(3) Uani 1 1 d . . .
S2 S 0.08243(14) 0.93072(9) 0.57605(5) 0.0510(3) Uani 1 1 d . . .
S4 S 0.24072(14) 0.61822(9) 0.46137(5) 0.0477(3) Uani 1 1 d . . .
C1 C 0.1469(4) 0.7169(3) 0.52111(18) 0.0410(9) Uani 1 1 d . . .
O2 O 0.1399(4) 0.8772(2) 0.18933(13) 0.0536(7) Uani 1 1 d . . .
O4 O 0.2236(4) 0.9179(2) 0.84318(14) 0.0560(8) Uani 1 1 d . . .
C2 C 0.1791(5) 0.8317(3) 0.51745(18) 0.0407(8) Uani 1 1 d . . .
O3 O 0.1574(3) 0.6741(2) 0.85032(13) 0.0494(7) Uani 1 1 d . . .
C16 C 0.2140(6) 0.8564(4) 0.9095(2) 0.0588(12) Uani 1 1 d . . .
H16A H 0.0990 0.8613 0.9278 0.071 Uiso 1 1 calc R . .
H16B H 0.2882 0.8934 0.9442 0.071 Uiso 1 1 calc R . .
C17 C 0.0858(5) 0.6942(4) 0.1300(2) 0.0568(11) Uani 1 1 d . . .
H17A H 0.0131 0.6565 0.0950 0.068 Uiso 1 1 calc R . .
H17B H 0.2012 0.6912 0.1120 0.068 Uiso 1 1 calc R . .
O1 O 0.0765(4) 0.6327(3) 0.19676(14) 0.0564(8) Uani 1 1 d . . .
C13 C 0.1532(5) 0.9130(4) 0.7199(2) 0.0448(9) Uani 1 1 d . . .
H13 H 0.1771 0.9920 0.7174 0.054 Uiso 1 1 calc R . .
C10 C 0.0889(4) 0.6766(3) 0.72720(18) 0.0400(8) Uani 1 1 d . . .
H10 H 0.0678 0.5973 0.7298 0.048 Uiso 1 1 calc R . .
C4 C 0.2154(5) 0.8738(3) 0.31278(18) 0.0432(9) Uani 1 1 d . . .
H4 H 0.2330 0.9536 0.3109 0.052 Uiso 1 1 calc R . .
C11 C 0.1396(4) 0.7358(3) 0.78782(19) 0.0402(9) Uani 1 1 d . . .
C14 C 0.1015(4) 0.8552(3) 0.65857(19) 0.0385(8) Uani 1 1 d . . .
C5 C 0.1606(4) 0.8152(3) 0.25185(18) 0.0392(8) Uani 1 1 d . . .
C15 C 0.2622(5) 0.7323(4) 0.9027(2) 0.0530(11) Uani 1 1 d . . .
H15A H 0.3801 0.7268 0.8883 0.064 Uiso 1 1 calc R . .
H15B H 0.2500 0.6944 0.9490 0.064 Uiso 1 1 calc R . .
C12 C 0.1699(5) 0.8558(3) 0.78475(19) 0.0405(8) Uani 1 1 d . . .
C9 C 0.0692(4) 0.7345(3) 0.6621(2) 0.0422(9) Uani 1 1 d . . .
C7 C 0.1569(4) 0.6364(3) 0.31898(19) 0.0429(9) Uani 1 1 d . . .
H7 H 0.1354 0.5572 0.3215 0.052 Uiso 1 1 calc R . .
C8 C 0.2124(4) 0.6948(3) 0.37910(19) 0.0397(8) Uani 1 1 d . . .
C6 C 0.1326(4) 0.6953(3) 0.25455(19) 0.0414(9) Uani 1 1 d . . .
C18 C 0.0331(5) 0.8180(4) 0.1378(2) 0.0573(11) Uani 1 1 d . . .
H18A H 0.0407 0.8566 0.0916 0.069 Uiso 1 1 calc R . .
H18B H -0.0840 0.8214 0.1537 0.069 Uiso 1 1 calc R . .
C3 C 0.2439(4) 0.8149(3) 0.37598(18) 0.0378(8) Uani 1 1 d . . .


_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
S3 C2 1.753(4) . ?
S3 C3 1.776(4) . ?
S1 C1 1.749(4) . ?
S1 C9 1.775(4) . ?
S2 C2 1.751(4) . ?
S2 C14 1.769(4) . ?
S4 C1 1.753(4) . ?
S4 C8 1.779(4) . ?
C1 C2 1.348(5) . ?
O2 C5 1.374(4) . ?
O2 C18 1.446(4) . ?
O4 C12 1.367(4) . ?
O4 C16 1.423(4) . ?
O3 C11 1.369(4) . ?
O3 C15 1.442(4) . ?
C16 C15 1.484(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O1 1.431(5) . ?
C17 C18 1.492(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O1 C6 1.367(4) . ?
C13 C12 1.380(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9300 . ?
C10 C11 1.376(5) . ?
C10 C9 1.390(5) . ?
C10 H10 0.9300 . ?
C4 C3 1.375(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C11 C12 1.404(5) . ?
C14 C9 1.415(5) . ?
C5 C6 1.399(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7 C8 1.376(5) . ?
C7 C6 1.390(5) . ?
C7 H7 0.9300 . ?
C8 C3 1.406(5) . ?
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 S3 C3 99.10(17) . . ?
C1 S1 C9 99.99(17) . . ?
C2 S2 C14 100.49(16) . . ?
C1 S4 C8 99.77(17) . . ?
C2 C1 S1 122.8(3) . . ?
C2 C1 S4 121.6(3) . . ?
S1 C1 S4 115.6(2) . . ?
C5 O2 C18 112.5(3) . . ?
C12 O4 C16 114.3(3) . . ?
C1 C2 S2 121.7(3) . . ?
C1 C2 S3 121.8(3) . . ?
S2 C2 S3 116.6(2) . . ?
C11 O3 C15 113.0(3) . . ?
O4 C16 C15 113.0(3) . . ?
O4 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
O4 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O1 C17 C18 112.0(3) . . ?
O1 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
O1 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C6 O1 C17 113.8(3) . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O3 C11 C10 117.9(3) . . ?
O3 C11 C12 121.9(3) . . ?
C10 C11 C12 120.3(3) . . ?
C13 C14 C9 119.2(3) . . ?
C13 C14 S2 120.2(3) . . ?
C9 C14 S2 120.5(3) . . ?
O2 C5 C4 118.3(3) . . ?
O2 C5 C6 121.7(3) . . ?
C4 C5 C6 120.0(3) . . ?
O3 C15 C16 111.0(3) . . ?
O3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
O3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O4 C12 C13 118.3(3) . . ?
O4 C12 C11 122.3(3) . . ?
C13 C12 C11 119.3(3) . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 S1 120.0(3) . . ?
C14 C9 S1 120.5(3) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 S4 119.7(3) . . ?
C3 C8 S4 120.1(3) . . ?
O1 C6 C7 117.6(3) . . ?
O1 C6 C5 122.9(3) . . ?
C7 C6 C5 119.4(3) . . ?
O2 C18 C17 110.7(3) . . ?
O2 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C4 C3 C8 119.5(3) . . ?
C4 C3 S3 120.3(3) . . ?
C8 C3 S3 120.2(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
C9 S1 C1 C2 -43.6(3) . . . . ?
C9 S1 C1 S4 137.5(2) . . . . ?
C8 S4 C1 C2 -44.8(3) . . . . ?
C8 S4 C1 S1 134.1(2) . . . . ?
S1 C1 C2 S2 0.0(5) . . . . ?
S4 C1 C2 S2 178.82(18) . . . . ?
S1 C1 C2 S3 -179.47(18) . . . . ?
S4 C1 C2 S3 -0.6(5) . . . . ?
C14 S2 C2 C1 43.6(3) . . . . ?
C14 S2 C2 S3 -136.9(2) . . . . ?
C3 S3 C2 C1 46.2(3) . . . . ?
C3 S3 C2 S2 -133.3(2) . . . . ?
C12 O4 C16 C15 38.9(5) . . . . ?
C18 C17 O1 C6 -40.9(5) . . . . ?
C15 O3 C11 C10 160.4(3) . . . . ?
C15 O3 C11 C12 -20.1(5) . . . . ?
C9 C10 C11 O3 -179.8(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C12 C13 C14 C9 -1.5(6) . . . . ?
C12 C13 C14 S2 -179.6(3) . . . . ?
C2 S2 C14 C13 135.6(3) . . . . ?
C2 S2 C14 C9 -42.5(3) . . . . ?
C18 O2 C5 C4 -161.1(3) . . . . ?
C18 O2 C5 C6 20.8(5) . . . . ?
C3 C4 C5 O2 -177.6(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C11 O3 C15 C16 46.3(4) . . . . ?
O4 C16 C15 O3 -57.4(5) . . . . ?
C16 O4 C12 C13 171.4(3) . . . . ?
C16 O4 C12 C11 -11.7(5) . . . . ?
C14 C13 C12 O4 179.2(3) . . . . ?
C14 C13 C12 C11 2.2(6) . . . . ?
O3 C11 C12 O4 1.9(6) . . . . ?
C10 C11 C12 O4 -178.7(3) . . . . ?
O3 C11 C12 C13 178.7(3) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C11 C10 C9 C14 0.0(5) . . . . ?
C11 C10 C9 S1 178.9(3) . . . . ?
C13 C14 C9 C10 0.4(5) . . . . ?
S2 C14 C9 C10 178.5(3) . . . . ?
C13 C14 C9 S1 -178.5(3) . . . . ?
S2 C14 C9 S1 -0.5(4) . . . . ?
C1 S1 C9 C10 -136.1(3) . . . . ?
C1 S1 C9 C14 42.8(3) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
C6 C7 C8 S4 179.4(3) . . . . ?
C1 S4 C8 C7 -135.7(3) . . . . ?
C1 S4 C8 C3 43.2(3) . . . . ?
C17 O1 C6 C7 -168.7(3) . . . . ?
C17 O1 C6 C5 13.4(5) . . . . ?
C8 C7 C6 O1 -179.7(3) . . . . ?
C8 C7 C6 C5 -1.8(5) . . . . ?
O2 C5 C6 O1 -2.8(6) . . . . ?
C4 C5 C6 O1 179.1(3) . . . . ?
O2 C5 C6 C7 179.4(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C5 O2 C18 C17 -47.6(4) . . . . ?
O1 C17 C18 O2 59.3(4) . . . . ?
C5 C4 C3 C8 -1.8(5) . . . . ?
C5 C4 C3 S3 178.7(3) . . . . ?
C7 C8 C3 C4 1.3(5) . . . . ?
S4 C8 C3 C4 -177.6(3) . . . . ?
C7 C8 C3 S3 -179.2(3) . . . . ?
S4 C8 C3 S3 1.9(4) . . . . ?
C2 S3 C3 C4 133.5(3) . . . . ?
C2 S3 C3 C8 -46.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        28.63
_diffrn_measured_fraction_theta_full 0.857
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_TTN3_C60_CS2
_database_code_depnum_ccdc_archive 'CCDC 1492711'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(TTN3)(C60)(CS2)
;
_chemical_name_common            (TTN3)(C60)(CS2)
_chemical_melting_point          534,decomposed
_chemical_formula_moiety         'C75 H12 S8'
_chemical_formula_sum            'C75 H12 S8'
_chemical_formula_weight         1169.32

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.9766(4)
_cell_length_b                   10.6457(6)
_cell_length_c                   10.9297(6)
_cell_angle_alpha                77.433(5)
_cell_angle_beta                 81.220(4)
_cell_angle_gamma                80.005(4)
_cell_volume                     1107.82(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3403
_cell_measurement_theta_min      3.6260
_cell_measurement_theta_max      28.4010

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      'not meausred'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53524
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
The single crystal was obtained by evaporation of the mixed solution
of TTN3 and C60 in carbon disulfide
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8344
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         28.60
_reflns_number_total             4986
_reflns_number_gt                4307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3



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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+2.1829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4986
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1106(3) 0.5933(3) 0.3908(3) 0.0232(6) Uani 1 1 d . . .
C2A C 0.1313(3) 0.7403(3) 0.5375(3) 0.0237(6) Uani 1 1 d . . .
C3A C 0.2340(3) 0.6369(3) 0.5393(3) 0.0217(6) Uani 1 1 d . . .
C4A C 0.5056(3) 0.5385(3) 0.5393(3) 0.0213(6) Uani 1 1 d . . .
C5A C 0.7778(3) 0.4470(3) 0.5434(3) 0.0208(6) Uani 1 1 d . . .
C6A C 0.0666(3) 0.5354(3) 0.2934(3) 0.0282(7) Uani 1 1 d . . .
H6A1 H 0.1385 0.4700 0.2686 0.042 Uiso 1 1 calc R . .
H6A2 H 0.0475 0.6022 0.2211 0.042 Uiso 1 1 calc R . .
H6A3 H -0.0145 0.4967 0.3278 0.042 Uiso 1 1 calc R . .
C7A C 0.1100(3) 0.8501(3) 0.6073(3) 0.0276(7) Uani 1 1 d . . .
H7A1 H 0.0895 0.8172 0.6960 0.041 Uiso 1 1 calc R . .
H7A2 H 0.0351 0.9135 0.5779 0.041 Uiso 1 1 calc R . .
H7A3 H 0.1918 0.8898 0.5927 0.041 Uiso 1 1 calc R . .
S1B S 0.01685(8) 0.73195(8) 0.43623(7) 0.02528(18) Uani 1 1 d . . .
S2B S 0.36518(8) 0.60414(8) 0.63767(7) 0.02362(18) Uani 1 1 d . . .
S3B S 0.66017(8) 0.58808(7) 0.55726(7) 0.02392(18) Uani 1 1 d . . .
C1B C 0.5507(4) 0.7271(3) 0.8525(3) 0.0303(7) Uani 1 1 d . . .
C2B C 0.4110(3) 0.7252(3) 0.9155(3) 0.0288(7) Uani 1 1 d . . .
C3B C 0.3239(3) 0.8312(3) 0.8458(3) 0.0290(7) Uani 1 1 d . . .
C4B C 0.4082(4) 0.8993(3) 0.7400(3) 0.0312(7) Uani 1 1 d . . .
C5B C 0.5492(4) 0.8346(3) 0.7447(3) 0.0319(7) Uani 1 1 d . . .
C6B C 0.6588(3) 0.6973(3) 0.9248(4) 0.0314(7) Uani 1 1 d . . .
C7B C 0.6335(4) 0.6655(3) 1.0607(4) 0.0339(8) Uani 1 1 d . . .
C8B C 0.7305(4) 0.7231(3) 1.1130(4) 0.0360(8) Uani 1 1 d . . .
C9B C 0.8144(3) 0.7886(4) 1.0084(4) 0.0362(8) Uani 1 1 d . . .
C10B C 0.7712(3) 0.7750(3) 0.8909(4) 0.0357(8) Uani 1 1 d . . .
C11B C 0.3874(3) 0.6938(3) 1.0460(3) 0.0280(7) Uani 1 1 d . . .
C12B C 0.2750(3) 0.7662(3) 1.1133(3) 0.0308(7) Uani 1 1 d . . .
C13B C 0.3192(4) 0.7815(3) 1.2290(3) 0.0312(7) Uani 1 1 d . . .
C14B C 0.4591(4) 0.7172(3) 1.2329(3) 0.0341(8) Uani 1 1 d . . .
C15B C 0.5018(4) 0.6632(3) 1.1197(3) 0.0313(7) Uani 1 1 d . . .
C16B C 0.6898(4) 0.7727(3) 1.2209(4) 0.0354(8) Uani 1 1 d . . .
C17B C 0.5512(4) 0.7709(3) 1.2829(3) 0.0351(8) Uani 1 1 d . . .
C18B C 0.5060(4) 0.8907(4) 1.3310(3) 0.0342(8) Uani 1 1 d . . .
C19B C 0.6183(4) 0.9670(4) 1.2967(3) 0.0343(8) Uani 1 1 d . . .
C20B C 0.7318(4) 0.8949(4) 1.2293(3) 0.0347(8) Uani 1 1 d . . .
C21B C 0.6561(4) 0.9071(4) 0.7130(3) 0.0342(8) Uani 1 1 d . . .
C22B C 0.7696(3) 0.8764(4) 0.7882(4) 0.0347(8) Uani 1 1 d . . .
C23B C 0.8110(3) 0.9991(4) 0.7957(4) 0.0366(8) Uani 1 1 d . . .
C24B C 0.7243(4) 1.1040(4) 0.7267(3) 0.0328(7) Uani 1 1 d . . .
C25B C 0.6275(4) 1.0487(4) 0.6746(3) 0.0339(8) Uani 1 1 d . . .
C26B C 0.8555(3) 0.9045(3) 1.0155(4) 0.0332(8) Uani 1 1 d . . .
C27B C 0.8530(3) 1.0125(4) 0.9070(4) 0.0337(8) Uani 1 1 d . . .
C28B C 0.8132(3) 0.9587(3) 1.1283(4) 0.0319(8) Uani 1 1 d . . .
C29B C 0.7848(3) 1.0988(3) 1.0900(3) 0.0306(7) Uani 1 1 d . . .
C30B C 0.1907(3) 0.8679(3) 1.0461(3) 0.0304(7) Uani 1 1 d . . .
C1C C 1.0000 0.5000 1.0000 0.0266(9) Uani 1 2 d S . .
S1C S 0.89324(9) 0.41378(8) 1.07528(9) 0.0333(2) Uani 1 1 d . . .


_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
C1A C5A 1.373(4) 2_666 ?
C1A C6A 1.493(4) . ?
C1A S1B 1.731(3) . ?
C2A C3A 1.367(4) . ?
C2A C7A 1.499(4) . ?
C2A S1B 1.732(3) . ?
C3A C5A 1.431(4) 2_666 ?
C3A S2B 1.760(3) . ?
C4A C4A 1.337(6) 2_666 ?
C4A S3B 1.766(3) . ?
C4A S2B 1.770(3) . ?
C5A C1A 1.373(4) 2_666 ?
C5A C3A 1.431(4) 2_666 ?
C5A S3B 1.757(3) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C1B C6B 1.386(5) . ?
C1B C5B 1.453(5) . ?
C1B C2B 1.458(5) . ?
C2B C11B 1.386(5) . ?
C2B C3B 1.448(5) . ?
C3B C29B 1.391(5) 2_677 ?
C3B C4B 1.456(5) . ?
C4B C19B 1.382(5) 2_677 ?
C4B C5B 1.458(5) . ?
C5B C21B 1.382(5) . ?
C6B C7B 1.442(5) . ?
C6B C10B 1.464(5) . ?
C7B C15B 1.375(5) . ?
C7B C8B 1.473(5) . ?
C8B C16B 1.373(5) . ?
C8B C9B 1.435(6) . ?
C9B C26B 1.387(5) . ?
C9B C10B 1.458(5) . ?
C10B C22B 1.378(6) . ?
C11B C12B 1.444(5) . ?
C11B C15B 1.447(5) . ?
C12B C30B 1.395(5) . ?
C12B C13B 1.451(5) . ?
C13B C24B 1.384(5) 2_677 ?
C13B C14B 1.446(5) . ?
C14B C17B 1.393(5) . ?
C14B C15B 1.452(5) . ?
C16B C17B 1.445(5) . ?
C16B C20B 1.459(5) . ?
C17B C18B 1.458(5) . ?
C18B C25B 1.379(5) 2_677 ?
C18B C19B 1.453(5) . ?
C19B C4B 1.382(5) 2_677 ?
C19B C20B 1.450(5) . ?
C20B C28B 1.389(5) . ?
C21B C22B 1.451(5) . ?
C21B C25B 1.464(5) . ?
C22B C23B 1.457(5) . ?
C23B C27B 1.389(5) . ?
C23B C24B 1.435(5) . ?
C24B C13B 1.384(5) 2_677 ?
C24B C25B 1.455(5) . ?
C25B C18B 1.379(5) 2_677 ?
C26B C28B 1.448(5) . ?
C26B C27B 1.461(5) . ?
C27B C30B 1.448(5) 2_677 ?
C28B C29B 1.448(5) . ?
C29B C3B 1.391(5) 2_677 ?
C29B C30B 1.445(5) 2_677 ?
C30B C29B 1.445(5) 2_677 ?
C30B C27B 1.448(5) 2_677 ?
C1C S1C 1.5483(9) 2_767 ?
C1C S1C 1.5483(9) . ?

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
C5A C1A C6A 129.5(3) 2_666 . ?
C5A C1A S1B 109.6(2) 2_666 . ?
C6A C1A S1B 120.9(2) . . ?
C3A C2A C7A 129.4(3) . . ?
C3A C2A S1B 109.8(2) . . ?
C7A C2A S1B 120.8(2) . . ?
C2A C3A C5A 113.5(3) . 2_666 ?
C2A C3A S2B 124.0(2) . . ?
C5A C3A S2B 122.4(2) 2_666 . ?
C4A C4A S3B 124.6(3) 2_666 . ?
C4A C4A S2B 123.7(3) 2_666 . ?
S3B C4A S2B 111.71(16) . . ?
C1A C5A C3A 113.5(3) 2_666 2_666 ?
C1A C5A S3B 123.9(2) 2_666 . ?
C3A C5A S3B 122.6(2) 2_666 . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1A S1B C2A 93.51(15) . . ?
C3A S2B C4A 101.28(14) . . ?
C5A S3B C4A 101.33(14) . . ?
C6B C1B C5B 120.3(3) . . ?
C6B C1B C2B 119.2(3) . . ?
C5B C1B C2B 108.3(3) . . ?
C11B C2B C3B 120.2(3) . . ?
C11B C2B C1B 120.1(3) . . ?
C3B C2B C1B 107.6(3) . . ?
C29B C3B C2B 119.9(3) 2_677 . ?
C29B C3B C4B 119.8(3) 2_677 . ?
C2B C3B C4B 108.6(3) . . ?
C19B C4B C3B 120.5(3) 2_677 . ?
C19B C4B C5B 120.0(3) 2_677 . ?
C3B C4B C5B 107.6(3) . . ?
C21B C5B C1B 120.2(3) . . ?
C21B C5B C4B 120.0(3) . . ?
C1B C5B C4B 107.9(3) . . ?
C1B C6B C7B 120.4(3) . . ?
C1B C6B C10B 119.2(3) . . ?
C7B C6B C10B 108.0(3) . . ?
C15B C7B C6B 120.2(3) . . ?
C15B C7B C8B 119.6(3) . . ?
C6B C7B C8B 108.3(3) . . ?
C16B C8B C9B 121.3(3) . . ?
C16B C8B C7B 120.1(3) . . ?
C9B C8B C7B 107.3(3) . . ?
C26B C9B C8B 119.7(4) . . ?
C26B C9B C10B 119.3(4) . . ?
C8B C9B C10B 109.1(3) . . ?
C22B C10B C9B 120.6(3) . . ?
C22B C10B C6B 120.4(3) . . ?
C9B C10B C6B 107.2(3) . . ?
C2B C11B C12B 120.1(3) . . ?
C2B C11B C15B 119.7(3) . . ?
C12B C11B C15B 108.1(3) . . ?
C30B C12B C11B 119.6(3) . . ?
C30B C12B C13B 119.7(3) . . ?
C11B C12B C13B 108.3(3) . . ?
C24B C13B C14B 121.1(3) 2_677 . ?
C24B C13B C12B 119.9(3) 2_677 . ?
C14B C13B C12B 107.5(3) . . ?
C17B C14B C13B 119.4(3) . . ?
C17B C14B C15B 120.4(3) . . ?
C13B C14B C15B 108.4(3) . . ?
C7B C15B C11B 120.3(3) . . ?
C7B C15B C14B 120.0(3) . . ?
C11B C15B C14B 107.7(3) . . ?
C8B C16B C17B 120.5(3) . . ?
C8B C16B C20B 119.5(4) . . ?
C17B C16B C20B 107.7(3) . . ?
C14B C17B C16B 119.5(3) . . ?
C14B C17B C18B 119.9(3) . . ?
C16B C17B C18B 108.8(3) . . ?
C25B C18B C19B 120.1(3) 2_677 . ?
C25B C18B C17B 119.9(3) 2_677 . ?
C19B C18B C17B 107.0(3) . . ?
C4B C19B C20B 119.3(3) 2_677 . ?
C4B C19B C18B 120.1(3) 2_677 . ?
C20B C19B C18B 108.7(3) . . ?
C28B C20B C19B 120.8(3) . . ?
C28B C20B C16B 119.5(3) . . ?
C19B C20B C16B 107.8(3) . . ?
C5B C21B C22B 119.9(3) . . ?
C5B C21B C25B 119.9(3) . . ?
C22B C21B C25B 108.0(3) . . ?
C10B C22B C21B 120.1(3) . . ?
C10B C22B C23B 120.4(3) . . ?
C21B C22B C23B 107.5(3) . . ?
C27B C23B C24B 120.0(3) . . ?
C27B C23B C22B 119.4(4) . . ?
C24B C23B C22B 108.8(3) . . ?
C13B C24B C23B 120.5(3) 2_677 . ?
C13B C24B C25B 119.1(3) 2_677 . ?
C23B C24B C25B 108.2(3) . . ?
C18B C25B C24B 120.6(3) 2_677 . ?
C18B C25B C21B 119.9(3) 2_677 . ?
C24B C25B C21B 107.6(3) . . ?
C9B C26B C28B 119.9(4) . . ?
C9B C26B C27B 120.2(3) . . ?
C28B C26B C27B 107.7(3) . . ?
C23B C27B C30B 120.1(3) . 2_677 ?
C23B C27B C26B 120.1(3) . . ?
C30B C27B C26B 107.9(3) 2_677 . ?
C20B C28B C26B 120.2(3) . . ?
C20B C28B C29B 119.7(3) . . ?
C26B C28B C29B 108.0(3) . . ?
C3B C29B C30B 119.7(3) 2_677 2_677 ?
C3B C29B C28B 119.9(3) 2_677 . ?
C30B C29B C28B 108.4(3) 2_677 . ?
C12B C30B C29B 120.4(3) . 2_677 ?
C12B C30B C27B 119.7(3) . 2_677 ?
C29B C30B C27B 108.0(3) 2_677 2_677 ?
S1C C1C S1C 180.00(5) 2_767 . ?

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
C7A C2A C3A C5A -178.2(3) . . . 2_666 ?
S1B C2A C3A C5A 1.5(3) . . . 2_666 ?
C7A C2A C3A S2B 4.3(5) . . . . ?
S1B C2A C3A S2B -175.94(17) . . . . ?
C5A C1A S1B C2A 2.7(2) 2_666 . . . ?
C6A C1A S1B C2A -177.2(3) . . . . ?
C3A C2A S1B C1A -2.4(3) . . . . ?
C7A C2A S1B C1A 177.4(3) . . . . ?
C2A C3A S2B C4A -145.4(3) . . . . ?
C5A C3A S2B C4A 37.4(3) 2_666 . . . ?
C4A C4A S2B C3A -37.0(4) 2_666 . . . ?
S3B C4A S2B C3A 142.56(16) . . . . ?
C1A C5A S3B C4A -145.2(3) 2_666 . . . ?
C3A C5A S3B C4A 35.2(3) 2_666 . . . ?
C4A C4A S3B C5A -37.2(4) 2_666 . . . ?
S2B C4A S3B C5A 143.31(16) . . . . ?
C6B C1B C2B C11B 0.0(5) . . . . ?
C5B C1B C2B C11B -142.4(3) . . . . ?
C6B C1B C2B C3B 142.6(3) . . . . ?
C5B C1B C2B C3B 0.2(3) . . . . ?
C11B C2B C3B C29B -0.6(4) . . . 2_677 ?
C1B C2B C3B C29B -143.1(3) . . . 2_677 ?
C11B C2B C3B C4B 142.5(3) . . . . ?
C1B C2B C3B C4B -0.1(3) . . . . ?
C29B C3B C4B C19B 0.3(5) 2_677 . . 2_677 ?
C2B C3B C4B C19B -142.7(3) . . . 2_677 ?
C29B C3B C4B C5B 143.0(3) 2_677 . . . ?
C2B C3B C4B C5B -0.1(3) . . . . ?
C6B C1B C5B C21B 0.5(5) . . . . ?
C2B C1B C5B C21B 142.4(3) . . . . ?
C6B C1B C5B C4B -142.2(3) . . . . ?
C2B C1B C5B C4B -0.3(3) . . . . ?
C19B C4B C5B C21B 0.4(5) 2_677 . . . ?
C3B C4B C5B C21B -142.5(3) . . . . ?
C19B C4B C5B C1B 143.1(3) 2_677 . . . ?
C3B C4B C5B C1B 0.2(3) . . . . ?
C5B C1B C6B C7B 137.4(3) . . . . ?
C2B C1B C6B C7B -0.4(5) . . . . ?
C5B C1B C6B C10B -0.2(5) . . . . ?
C2B C1B C6B C10B -138.0(3) . . . . ?
C1B C6B C7B C15B 0.7(5) . . . . ?
C10B C6B C7B C15B 142.5(3) . . . . ?
C1B C6B C7B C8B -141.9(3) . . . . ?
C10B C6B C7B C8B -0.1(4) . . . . ?
C15B C7B C8B C16B 0.7(5) . . . . ?
C6B C7B C8B C16B 143.6(3) . . . . ?
C15B C7B C8B C9B -143.3(3) . . . . ?
C6B C7B C8B C9B -0.4(4) . . . . ?
C16B C8B C9B C26B -0.1(5) . . . . ?
C7B C8B C9B C26B 143.4(3) . . . . ?
C16B C8B C9B C10B -142.8(3) . . . . ?
C7B C8B C9B C10B 0.7(4) . . . . ?
C26B C9B C10B C22B -0.7(5) . . . . ?
C8B C9B C10B C22B 142.1(3) . . . . ?
C26B C9B C10B C6B -143.6(3) . . . . ?
C8B C9B C10B C6B -0.8(4) . . . . ?
C1B C6B C10B C22B -0.1(5) . . . . ?
C7B C6B C10B C22B -142.4(3) . . . . ?
C1B C6B C10B C9B 142.9(3) . . . . ?
C7B C6B C10B C9B 0.6(4) . . . . ?
C3B C2B C11B C12B 0.4(4) . . . . ?
C1B C2B C11B C12B 138.4(3) . . . . ?
C3B C2B C11B C15B -137.8(3) . . . . ?
C1B C2B C11B C15B 0.1(5) . . . . ?
C2B C11B C12B C30B -0.1(5) . . . . ?
C15B C11B C12B C30B 142.4(3) . . . . ?
C2B C11B C12B C13B -142.2(3) . . . . ?
C15B C11B C12B C13B 0.3(4) . . . . ?
C30B C12B C13B C24B 1.1(5) . . . 2_677 ?
C11B C12B C13B C24B 143.2(3) . . . 2_677 ?
C30B C12B C13B C14B -142.5(3) . . . . ?
C11B C12B C13B C14B -0.5(4) . . . . ?
C24B C13B C14B C17B 0.5(5) 2_677 . . . ?
C12B C13B C14B C17B 143.6(3) . . . . ?
C24B C13B C14B C15B -142.7(3) 2_677 . . . ?
C12B C13B C14B C15B 0.5(4) . . . . ?
C6B C7B C15B C11B -0.6(5) . . . . ?
C8B C7B C15B C11B 137.9(3) . . . . ?
C6B C7B C15B C14B -138.6(3) . . . . ?
C8B C7B C15B C14B -0.1(5) . . . . ?
C2B C11B C15B C7B 0.2(5) . . . . ?
C12B C11B C15B C7B -142.5(3) . . . . ?
C2B C11B C15B C14B 142.7(3) . . . . ?
C12B C11B C15B C14B 0.0(4) . . . . ?
C17B C14B C15B C7B -0.4(5) . . . . ?
C13B C14B C15B C7B 142.3(3) . . . . ?
C17B C14B C15B C11B -143.0(3) . . . . ?
C13B C14B C15B C11B -0.3(4) . . . . ?
C9B C8B C16B C17B 138.0(3) . . . . ?
C7B C8B C16B C17B -1.0(5) . . . . ?
C9B C8B C16B C20B 0.4(5) . . . . ?
C7B C8B C16B C20B -138.5(3) . . . . ?
C13B C14B C17B C16B -138.5(3) . . . . ?
C15B C14B C17B C16B 0.1(5) . . . . ?
C13B C14B C17B C18B 0.2(5) . . . . ?
C15B C14B C17B C18B 138.9(3) . . . . ?
C8B C16B C17B C14B 0.5(5) . . . . ?
C20B C16B C17B C14B 142.5(3) . . . . ?
C8B C16B C17B C18B -142.3(3) . . . . ?
C20B C16B C17B C18B -0.4(4) . . . . ?
C14B C17B C18B C25B -0.8(5) . . . 2_677 ?
C16B C17B C18B C25B 141.9(3) . . . 2_677 ?
C14B C17B C18B C19B -142.1(3) . . . . ?
C16B C17B C18B C19B 0.5(4) . . . . ?
C25B C18B C19B C4B 0.9(5) 2_677 . . 2_677 ?
C17B C18B C19B C4B 142.1(3) . . . 2_677 ?
C25B C18B C19B C20B -141.7(3) 2_677 . . . ?
C17B C18B C19B C20B -0.5(4) . . . . ?
C4B C19B C20B C28B -0.3(5) 2_677 . . . ?
C18B C19B C20B C28B 142.7(3) . . . . ?
C4B C19B C20B C16B -142.7(3) 2_677 . . . ?
C18B C19B C20B C16B 0.2(4) . . . . ?
C8B C16B C20B C28B -0.5(5) . . . . ?
C17B C16B C20B C28B -142.9(3) . . . . ?
C8B C16B C20B C19B 142.5(3) . . . . ?
C17B C16B C20B C19B 0.1(4) . . . . ?
C1B C5B C21B C22B -0.5(5) . . . . ?
C4B C5B C21B C22B 137.7(3) . . . . ?
C1B C5B C21B C25B -138.4(3) . . . . ?
C4B C5B C21B C25B -0.2(5) . . . . ?
C9B C10B C22B C21B -138.1(3) . . . . ?
C6B C10B C22B C21B 0.1(5) . . . . ?
C9B C10B C22B C23B -0.1(5) . . . . ?
C6B C10B C22B C23B 138.1(3) . . . . ?
C5B C21B C22B C10B 0.2(5) . . . . ?
C25B C21B C22B C10B 142.5(3) . . . . ?
C5B C21B C22B C23B -142.5(3) . . . . ?
C25B C21B C22B C23B -0.2(4) . . . . ?
C10B C22B C23B C27B 0.5(5) . . . . ?
C21B C22B C23B C27B 143.1(3) . . . . ?
C10B C22B C23B C24B -142.4(3) . . . . ?
C21B C22B C23B C24B 0.2(4) . . . . ?
C27B C23B C24B C13B -0.7(5) . . . 2_677 ?
C22B C23B C24B C13B 141.8(3) . . . 2_677 ?
C27B C23B C24B C25B -142.8(3) . . . . ?
C22B C23B C24B C25B -0.2(4) . . . . ?
C13B C24B C25B C18B 0.1(5) 2_677 . . 2_677 ?
C23B C24B C25B C18B 142.8(3) . . . 2_677 ?
C13B C24B C25B C21B -142.6(3) 2_677 . . . ?
C23B C24B C25B C21B 0.1(4) . . . . ?
C5B C21B C25B C18B -0.6(5) . . . 2_677 ?
C22B C21B C25B C18B -142.9(3) . . . 2_677 ?
C5B C21B C25B C24B 142.4(3) . . . . ?
C22B C21B C25B C24B 0.1(4) . . . . ?
C8B C9B C26B C28B -0.1(5) . . . . ?
C10B C9B C26B C28B 138.8(3) . . . . ?
C8B C9B C26B C27B -137.8(3) . . . . ?
C10B C9B C26B C27B 1.1(5) . . . . ?
C24B C23B C27B C30B 0.2(5) . . . 2_677 ?
C22B C23B C27B C30B -138.5(3) . . . 2_677 ?
C24B C23B C27B C26B 138.6(3) . . . . ?
C22B C23B C27B C26B -0.1(5) . . . . ?
C9B C26B C27B C23B -0.7(5) . . . . ?
C28B C26B C27B C23B -142.9(3) . . . . ?
C9B C26B C27B C30B 142.2(3) . . . 2_677 ?
C28B C26B C27B C30B 0.0(3) . . . 2_677 ?
C19B C20B C28B C26B -137.9(3) . . . . ?
C16B C20B C28B C26B 0.3(5) . . . . ?
C19B C20B C28B C29B 0.1(5) . . . . ?
C16B C20B C28B C29B 138.3(3) . . . . ?
C9B C26B C28B C20B 0.0(5) . . . . ?
C27B C26B C28B C20B 142.4(3) . . . . ?
C9B C26B C28B C29B -142.3(3) . . . . ?
C27B C26B C28B C29B 0.1(3) . . . . ?
C20B C28B C29B C3B -0.1(5) . . . 2_677 ?
C26B C28B C29B C3B 142.4(3) . . . 2_677 ?
C20B C28B C29B C30B -142.6(3) . . . 2_677 ?
C26B C28B C29B C30B -0.1(3) . . . 2_677 ?
C11B C12B C30B C29B -0.1(5) . . . 2_677 ?
C13B C12B C30B C29B 137.8(3) . . . 2_677 ?
C11B C12B C30B C27B -138.4(3) . . . 2_677 ?
C13B C12B C30B C27B -0.6(5) . . . 2_677 ?

_diffrn_measured_fraction_theta_max 0.876
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_TTN3_C60
_database_code_depnum_ccdc_archive 'CCDC 1492712'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(TTN3)(C60)
;
_chemical_name_common            (TTN3)(C60)
_chemical_melting_point          '529, decomposed'
_chemical_formula_moiety         'C74 H12 S6'
_chemical_formula_sum            'C74 H12 S6'
_chemical_formula_weight         1093.20

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   17.5533(19)
_cell_length_b                   24.604(3)
_cell_length_c                   9.7837(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4225.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1960
_cell_measurement_theta_min      3.430
_cell_measurement_theta_max      27.168

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystal was obtained by evaporation of the mixed solution
of TTN3 and C60 in chlorobenzene
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12837
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.46
_reflns_number_total             4835
_reflns_number_gt                3293
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.2909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4835
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.15479(18) 0.48362(12) 0.6842(3) 0.0186(7) Uani 1 1 d . . .
C2A C 0.02887(18) 0.44576(12) 0.6038(3) 0.0184(7) Uani 1 1 d . . .
C3A C 0.02377(18) 0.47607(12) 0.7206(3) 0.0177(7) Uani 1 1 d . . .
C4A C 0.09455(18) 0.49766(12) 0.7659(3) 0.0173(7) Uani 1 1 d . . .
C5A C 0.03313(17) 0.51012(13) 1.0215(3) 0.0196(7) Uani 1 1 d . . .
C6A C -0.03179(19) 0.41513(14) 0.5289(3) 0.0244(7) Uani 1 1 d . . .
H6A1 H -0.0773 0.4142 0.5832 0.037 Uiso 1 1 calc R . .
H6A2 H -0.0148 0.3787 0.5120 0.037 Uiso 1 1 calc R . .
H6A3 H -0.0422 0.4328 0.4435 0.037 Uiso 1 1 calc R . .
C7A C 0.23787(18) 0.49559(13) 0.7020(3) 0.0237(8) Uani 1 1 d . . .
H7A1 H 0.2450 0.5178 0.7817 0.036 Uiso 1 1 calc R . .
H7A2 H 0.2565 0.5146 0.6230 0.036 Uiso 1 1 calc R . .
H7A3 H 0.2654 0.4621 0.7126 0.036 Uiso 1 1 calc R . .
S1A S 0.12273(5) 0.44582(3) 0.54664(8) 0.0220(2) Uani 1 1 d . . .
S2A S -0.06310(5) 0.48878(3) 0.80552(8) 0.0217(2) Uani 1 1 d . . .
S3A S 0.10217(5) 0.53991(3) 0.91175(8) 0.0214(2) Uani 1 1 d . . .
C1B C 0.31334(19) 0.60903(12) 0.4610(3) 0.0215(7) Uani 1 1 d . . .
C2B C 0.23467(19) 0.62704(13) 0.4779(3) 0.0217(7) Uani 1 1 d . . .
C3B C 0.21296(18) 0.65671(13) 0.3548(3) 0.0210(7) Uani 1 1 d . . .
C4B C 0.27768(19) 0.65655(13) 0.2628(3) 0.0207(7) Uani 1 1 d . . .
C5B C 0.33945(19) 0.62699(12) 0.3279(3) 0.0212(7) Uani 1 1 d . . .
C6B C 0.3625(2) 0.60905(12) 0.5717(3) 0.0230(8) Uani 1 1 d . . .
C7B C 0.3365(2) 0.62710(13) 0.7047(3) 0.0228(8) Uani 1 1 d . . .
C8B C 0.3983(2) 0.65627(13) 0.7696(3) 0.0242(8) Uani 1 1 d . . .
C9B C 0.46267(19) 0.65628(13) 0.6779(3) 0.0235(7) Uani 1 1 d . . .
C10B C 0.44096(19) 0.62732(12) 0.5548(3) 0.0214(7) Uani 1 1 d . . .
C11B C 0.20938(18) 0.64448(13) 0.6049(3) 0.0218(7) Uani 1 1 d . . .
C12B C 0.16138(18) 0.69204(13) 0.6160(3) 0.0211(7) Uani 1 1 d . . .
C13B C 0.18326(18) 0.72173(13) 0.7371(3) 0.0242(8) Uani 1 1 d . . .
C14B C 0.2448(2) 0.69187(13) 0.8025(3) 0.0233(8) Uani 1 1 d . . .
C15B C 0.2610(2) 0.64411(13) 0.7208(3) 0.0220(7) Uani 1 1 d . . .
C16B C 0.41460(19) 0.64429(13) 0.3121(3) 0.0215(7) Uani 1 1 d . . .
C17B C 0.43124(18) 0.69220(14) 0.2300(3) 0.0209(7) Uani 1 1 d . . .
C18B C 0.49298(18) 0.72166(13) 0.2942(3) 0.0205(7) Uani 1 1 d . . .
C19B C 0.51467(18) 0.69221(13) 0.4164(3) 0.0214(7) Uani 1 1 d . . .
C20B C 0.46660(19) 0.64485(13) 0.4276(3) 0.0219(7) Uani 1 1 d . . .
C21B C 0.29417(19) 0.70242(13) 0.1844(3) 0.0208(7) Uani 1 1 d . . .
C22B C 0.2452(3) 0.7500 0.1946(4) 0.0212(10) Uani 1 2 d S . .
C23B C 0.1832(3) 0.7500 0.2829(4) 0.0219(10) Uani 1 2 d S . .
C24B C 0.16686(18) 0.70236(13) 0.3652(3) 0.0217(7) Uani 1 1 d . . .
C25B C 0.13997(17) 0.72040(12) 0.4978(3) 0.0190(7) Uani 1 1 d . . .
C26B C 0.37191(19) 0.72047(12) 0.1678(3) 0.0200(7) Uani 1 1 d . . .
C27B C 0.53619(17) 0.72041(12) 0.5336(3) 0.0212(7) Uani 1 1 d . . .
C28B C 0.50880(18) 0.70203(13) 0.6673(3) 0.0218(7) Uani 1 1 d . . .
C29B C 0.4932(3) 0.7500 0.7492(5) 0.0244(11) Uani 1 2 d S . .
C30B C 0.4309(3) 0.7500 0.8377(4) 0.0221(10) Uani 1 2 d S . .
C31B C 0.3824(2) 0.70251(14) 0.8484(3) 0.0255(8) Uani 1 1 d . . .
C32B C 0.3044(2) 0.72029(13) 0.8648(3) 0.0254(8) Uani 1 1 d . . .


_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
C1A C4A 1.370(4) . ?
C1A C7A 1.498(4) . ?
C1A S1A 1.730(3) . ?
C2A C3A 1.367(4) . ?
C2A C6A 1.496(4) . ?
C2A S1A 1.740(3) . ?
C3A C4A 1.422(4) . ?
C3A S2A 1.765(3) . ?
C4A S3A 1.771(3) . ?
C5A C5A 1.334(6) 5_567 ?
C5A S2A 1.772(3) 5_567 ?
C5A S3A 1.778(3) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
S2A C5A 1.772(3) 5_567 ?
C1B C6B 1.385(4) . ?
C1B C5B 1.450(4) . ?
C1B C2B 1.460(5) . ?
C2B C11B 1.387(4) . ?
C2B C3B 1.459(4) . ?
C3B C24B 1.388(4) . ?
C3B C4B 1.450(4) . ?
C4B C21B 1.395(4) . ?
C4B C5B 1.453(5) . ?
C5B C16B 1.395(4) . ?
C6B C7B 1.449(4) . ?
C6B C10B 1.458(4) . ?
C7B C15B 1.398(5) . ?
C7B C8B 1.447(5) . ?
C8B C31B 1.402(5) . ?
C8B C9B 1.443(5) . ?
C9B C28B 1.390(4) . ?
C9B C10B 1.450(4) . ?
C10B C20B 1.392(4) . ?
C11B C12B 1.446(4) . ?
C11B C15B 1.452(5) . ?
C12B C25B 1.402(4) . ?
C12B C13B 1.445(4) . ?
C13B C13B 1.391(6) 7_575 ?
C13B C14B 1.455(4) . ?
C14B C32B 1.399(5) . ?
C14B C15B 1.450(5) . ?
C16B C20B 1.453(4) . ?
C16B C17B 1.456(5) . ?
C17B C26B 1.392(4) . ?
C17B C18B 1.447(4) . ?
C18B C18B 1.394(6) 7_575 ?
C18B C19B 1.449(4) . ?
C19B C27B 1.393(4) . ?
C19B C20B 1.443(4) . ?
C21B C26B 1.444(4) . ?
C21B C22B 1.455(4) . ?
C22B C23B 1.389(6) . ?
C22B C21B 1.455(4) 7_575 ?
C23B C24B 1.451(4) 7_575 ?
C23B C24B 1.451(4) . ?
C24B C25B 1.450(4) . ?
C25B C25B 1.457(6) 7_575 ?
C26B C26B 1.453(6) 7_575 ?
C27B C27B 1.456(6) 7_575 ?
C27B C28B 1.465(4) . ?
C28B C29B 1.453(4) . ?
C29B C30B 1.394(6) . ?
C29B C28B 1.452(4) 7_575 ?
C30B C31B 1.450(4) . ?
C30B C31B 1.450(4) 7_575 ?
C31B C32B 1.446(5) . ?
C32B C32B 1.462(6) 7_575 ?

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
C4A C1A C7A 129.4(3) . . ?
C4A C1A S1A 109.8(2) . . ?
C7A C1A S1A 120.8(2) . . ?
C3A C2A C6A 129.6(3) . . ?
C3A C2A S1A 109.3(2) . . ?
C6A C2A S1A 121.1(2) . . ?
C2A C3A C4A 114.0(3) . . ?
C2A C3A S2A 123.1(2) . . ?
C4A C3A S2A 122.8(2) . . ?
C1A C4A C3A 113.5(3) . . ?
C1A C4A S3A 124.0(2) . . ?
C3A C4A S3A 122.5(2) . . ?
C5A C5A S2A 124.5(3) 5_567 5_567 ?
C5A C5A S3A 123.9(3) 5_567 . ?
S2A C5A S3A 111.61(17) 5_567 . ?
C2A C6A H6A1 109.5 . . ?
C2A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C2A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1A S1A C2A 93.35(15) . . ?
C3A S2A C5A 101.30(15) . 5_567 ?
C4A S3A C5A 101.15(14) . . ?
C6B C1B C5B 120.4(3) . . ?
C6B C1B C2B 120.1(3) . . ?
C5B C1B C2B 107.9(3) . . ?
C11B C2B C3B 120.1(3) . . ?
C11B C2B C1B 119.8(3) . . ?
C3B C2B C1B 107.8(3) . . ?
C24B C3B C4B 120.3(3) . . ?
C24B C3B C2B 119.8(3) . . ?
C4B C3B C2B 107.8(3) . . ?
C21B C4B C3B 120.1(3) . . ?
C21B C4B C5B 119.4(3) . . ?
C3B C4B C5B 108.3(3) . . ?
C16B C5B C1B 119.4(3) . . ?
C16B C5B C4B 120.3(3) . . ?
C1B C5B C4B 108.1(3) . . ?
C1B C6B C7B 120.4(3) . . ?
C1B C6B C10B 120.0(3) . . ?
C7B C6B C10B 107.8(3) . . ?
C15B C7B C8B 120.8(3) . . ?
C15B C7B C6B 119.4(3) . . ?
C8B C7B C6B 108.1(3) . . ?
C31B C8B C9B 119.8(3) . . ?
C31B C8B C7B 119.7(3) . . ?
C9B C8B C7B 108.3(3) . . ?
C28B C9B C8B 120.2(3) . . ?
C28B C9B C10B 119.3(3) . . ?
C8B C9B C10B 108.1(3) . . ?
C20B C10B C9B 120.3(3) . . ?
C20B C10B C6B 120.2(3) . . ?
C9B C10B C6B 107.8(3) . . ?
C2B C11B C12B 120.3(3) . . ?
C2B C11B C15B 119.9(3) . . ?
C12B C11B C15B 108.1(3) . . ?
C25B C12B C13B 119.8(3) . . ?
C25B C12B C11B 119.8(3) . . ?
C13B C12B C11B 108.4(3) . . ?
C13B C13B C12B 120.37(18) 7_575 . ?
C13B C13B C14B 120.34(18) 7_575 . ?
C12B C13B C14B 107.6(3) . . ?
C32B C14B C15B 119.9(3) . . ?
C32B C14B C13B 119.7(3) . . ?
C15B C14B C13B 108.2(3) . . ?
C7B C15B C14B 119.4(3) . . ?
C7B C15B C11B 120.4(3) . . ?
C14B C15B C11B 107.6(3) . . ?
C5B C16B C20B 120.7(3) . . ?
C5B C16B C17B 119.9(3) . . ?
C20B C16B C17B 107.2(3) . . ?
C26B C17B C18B 120.0(3) . . ?
C26B C17B C16B 119.7(3) . . ?
C18B C17B C16B 108.4(3) . . ?
C18B C18B C17B 120.06(18) 7_575 . ?
C18B C18B C19B 120.01(17) 7_575 . ?
C17B C18B C19B 107.7(3) . . ?
C27B C19B C20B 119.9(3) . . ?
C27B C19B C18B 120.1(3) . . ?
C20B C19B C18B 108.2(3) . . ?
C10B C20B C19B 120.5(3) . . ?
C10B C20B C16B 119.3(3) . . ?
C19B C20B C16B 108.4(3) . . ?
C4B C21B C26B 120.4(3) . . ?
C4B C21B C22B 119.4(3) . . ?
C26B C21B C22B 108.5(3) . . ?
C23B C22B C21B 120.3(2) . 7_575 ?
C23B C22B C21B 120.3(2) . . ?
C21B C22B C21B 107.1(4) 7_575 . ?
C22B C23B C24B 120.0(2) . 7_575 ?
C22B C23B C24B 120.0(2) . . ?
C24B C23B C24B 107.7(4) 7_575 . ?
C3B C24B C25B 120.2(3) . . ?
C3B C24B C23B 119.8(3) . . ?
C25B C24B C23B 108.3(3) . . ?
C12B C25B C24B 119.9(3) . . ?
C12B C25B C25B 119.85(18) . 7_575 ?
C24B C25B C25B 107.83(18) . 7_575 ?
C17B C26B C21B 120.3(3) . . ?
C17B C26B C26B 119.98(18) . 7_575 ?
C21B C26B C26B 107.91(18) . 7_575 ?
C19B C27B C27B 119.87(18) . 7_575 ?
C19B C27B C28B 119.5(3) . . ?
C27B C27B C28B 107.98(17) 7_575 . ?
C9B C28B C29B 120.5(3) . . ?
C9B C28B C27B 120.5(3) . . ?
C29B C28B C27B 107.7(3) . . ?
C30B C29B C28B 119.4(3) . . ?
C30B C29B C28B 119.4(3) . 7_575 ?
C28B C29B C28B 108.7(4) . 7_575 ?
C29B C30B C31B 120.4(2) . . ?
C29B C30B C31B 120.4(2) . 7_575 ?
C31B C30B C31B 107.4(4) . 7_575 ?
C8B C31B C32B 119.6(3) . . ?
C8B C31B C30B 119.8(3) . . ?
C32B C31B C30B 108.7(3) . . ?
C14B C32B C31B 120.6(3) . . ?
C14B C32B C32B 120.00(19) . 7_575 ?
C31B C32B C32B 107.61(19) . 7_575 ?

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
C6A C2A C3A C4A 177.4(3) . . . . ?
S1A C2A C3A C4A -1.8(3) . . . . ?
C6A C2A C3A S2A -4.0(5) . . . . ?
S1A C2A C3A S2A 176.71(17) . . . . ?
C7A C1A C4A C3A -176.2(3) . . . . ?
S1A C1A C4A C3A 2.5(3) . . . . ?
C7A C1A C4A S3A 5.3(5) . . . . ?
S1A C1A C4A S3A -175.99(17) . . . . ?
C2A C3A C4A C1A -0.4(4) . . . . ?
S2A C3A C4A C1A -179.0(2) . . . . ?
C2A C3A C4A S3A 178.1(2) . . . . ?
S2A C3A C4A S3A -0.5(4) . . . . ?
C4A C1A S1A C2A -3.0(2) . . . . ?
C7A C1A S1A C2A 175.8(3) . . . . ?
C3A C2A S1A C1A 2.8(2) . . . . ?
C6A C2A S1A C1A -176.6(3) . . . . ?
C2A C3A S2A C5A 145.8(3) . . . 5_567 ?
C4A C3A S2A C5A -35.7(3) . . . 5_567 ?
C1A C4A S3A C5A -145.1(3) . . . . ?
C3A C4A S3A C5A 36.6(3) . . . . ?
C5A C5A S3A C4A -37.3(4) 5_567 . . . ?
S2A C5A S3A C4A 143.13(17) 5_567 . . . ?
C6B C1B C2B C11B 0.4(5) . . . . ?
C5B C1B C2B C11B -142.9(3) . . . . ?
C6B C1B C2B C3B 142.7(3) . . . . ?
C5B C1B C2B C3B -0.6(3) . . . . ?
C11B C2B C3B C24B -0.1(5) . . . . ?
C1B C2B C3B C24B -142.3(3) . . . . ?
C11B C2B C3B C4B 142.6(3) . . . . ?
C1B C2B C3B C4B 0.4(3) . . . . ?
C24B C3B C4B C21B 0.2(5) . . . . ?
C2B C3B C4B C21B -142.2(3) . . . . ?
C24B C3B C4B C5B 142.4(3) . . . . ?
C2B C3B C4B C5B 0.0(3) . . . . ?
C6B C1B C5B C16B 0.0(5) . . . . ?
C2B C1B C5B C16B 143.2(3) . . . . ?
C6B C1B C5B C4B -142.5(3) . . . . ?
C2B C1B C5B C4B 0.6(3) . . . . ?
C21B C4B C5B C16B 0.0(4) . . . . ?
C3B C4B C5B C16B -142.6(3) . . . . ?
C21B C4B C5B C1B 142.1(3) . . . . ?
C3B C4B C5B C1B -0.4(3) . . . . ?
C5B C1B C6B C7B 138.5(3) . . . . ?
C2B C1B C6B C7B -0.3(5) . . . . ?
C5B C1B C6B C10B 0.1(5) . . . . ?
C2B C1B C6B C10B -138.6(3) . . . . ?
C1B C6B C7B C15B 0.6(5) . . . . ?
C10B C6B C7B C15B 143.4(3) . . . . ?
C1B C6B C7B C8B -142.8(3) . . . . ?
C10B C6B C7B C8B 0.0(3) . . . . ?
C15B C7B C8B C31B -0.6(4) . . . . ?
C6B C7B C8B C31B 142.1(3) . . . . ?
C15B C7B C8B C9B -143.0(3) . . . . ?
C6B C7B C8B C9B -0.2(3) . . . . ?
C31B C8B C9B C28B -0.2(5) . . . . ?
C7B C8B C9B C28B 142.1(3) . . . . ?
C31B C8B C9B C10B -141.9(3) . . . . ?
C7B C8B C9B C10B 0.4(3) . . . . ?
C28B C9B C10B C20B 0.6(5) . . . . ?
C8B C9B C10B C20B 142.7(3) . . . . ?
C28B C9B C10B C6B -142.5(3) . . . . ?
C8B C9B C10B C6B -0.4(3) . . . . ?
C1B C6B C10B C20B 0.1(5) . . . . ?
C7B C6B C10B C20B -142.9(3) . . . . ?
C1B C6B C10B C9B 143.2(3) . . . . ?
C7B C6B C10B C9B 0.2(3) . . . . ?
C3B C2B C11B C12B 0.1(5) . . . . ?
C1B C2B C11B C12B 137.8(3) . . . . ?
C3B C2B C11B C15B -138.4(3) . . . . ?
C1B C2B C11B C15B -0.7(4) . . . . ?
C2B C11B C12B C25B 0.4(5) . . . . ?
C15B C11B C12B C25B 143.2(3) . . . . ?
C2B C11B C12B C13B -142.2(3) . . . . ?
C15B C11B C12B C13B 0.7(3) . . . . ?
C25B C12B C13B C13B -0.1(4) . . . 7_575 ?
C11B C12B C13B C13B 142.51(18) . . . 7_575 ?
C25B C12B C13B C14B -143.3(3) . . . . ?
C11B C12B C13B C14B -0.7(3) . . . . ?
C13B C13B C14B C32B -0.5(3) 7_575 . . . ?
C12B C13B C14B C32B 142.7(3) . . . . ?
C13B C13B C14B C15B -142.75(19) 7_575 . . . ?
C12B C13B C14B C15B 0.5(3) . . . . ?
C8B C7B C15B C14B 0.5(4) . . . . ?
C6B C7B C15B C14B -138.1(3) . . . . ?
C8B C7B C15B C11B 137.7(3) . . . . ?
C6B C7B C15B C11B -0.9(5) . . . . ?
C32B C14B C15B C7B -0.2(4) . . . . ?
C13B C14B C15B C7B 142.0(3) . . . . ?
C32B C14B C15B C11B -142.2(3) . . . . ?
C13B C14B C15B C11B -0.1(3) . . . . ?
C2B C11B C15B C7B 1.0(5) . . . . ?
C12B C11B C15B C7B -142.0(3) . . . . ?
C2B C11B C15B C14B 142.6(3) . . . . ?
C12B C11B C15B C14B -0.4(4) . . . . ?
C1B C5B C16B C20B -0.5(5) . . . . ?
C4B C5B C16B C20B 137.5(3) . . . . ?
C1B C5B C16B C17B -138.0(3) . . . . ?
C4B C5B C16B C17B 0.0(4) . . . . ?
C5B C16B C17B C26B 0.0(4) . . . . ?
C20B C16B C17B C26B -142.5(3) . . . . ?
C5B C16B C17B C18B 142.8(3) . . . . ?
C20B C16B C17B C18B 0.2(3) . . . . ?
C26B C17B C18B C18B 0.2(3) . . . 7_575 ?
C16B C17B C18B C18B -142.48(19) . . . 7_575 ?
C26B C17B C18B C19B 142.5(3) . . . . ?
C16B C17B C18B C19B -0.1(3) . . . . ?
C18B C18B C19B C27B -0.6(4) 7_575 . . . ?
C17B C18B C19B C27B -142.9(3) . . . . ?
C18B C18B C19B C20B 142.35(18) 7_575 . . . ?
C17B C18B C19B C20B 0.0(3) . . . . ?
C9B C10B C20B C19B -0.4(5) . . . . ?
C6B C10B C20B C19B 138.1(3) . . . . ?
C9B C10B C20B C16B -139.1(3) . . . . ?
C6B C10B C20B C16B -0.5(4) . . . . ?
C27B C19B C20B C10B 0.5(5) . . . . ?
C18B C19B C20B C10B -142.5(3) . . . . ?
C27B C19B C20B C16B 143.2(3) . . . . ?
C18B C19B C20B C16B 0.2(3) . . . . ?
C5B C16B C20B C10B 0.7(5) . . . . ?
C17B C16B C20B C10B 142.9(3) . . . . ?
C5B C16B C20B C19B -142.4(3) . . . . ?
C17B C16B C20B C19B -0.2(4) . . . . ?
C3B C4B C21B C26B 138.1(3) . . . . ?
C5B C4B C21B C26B 0.0(4) . . . . ?
C3B C4B C21B C22B -0.8(5) . . . . ?
C5B C4B C21B C22B -138.9(3) . . . . ?
C4B C21B C22B C23B 0.8(5) . . . . ?
C26B C21B C22B C23B -142.5(3) . . . . ?
C4B C21B C22B C21B 143.2(3) . . . 7_575 ?
C26B C21B C22B C21B -0.1(4) . . . 7_575 ?
C21B C22B C23B C24B 0.1(6) 7_575 . . 7_575 ?
C21B C22B C23B C24B 137.6(3) . . . 7_575 ?
C21B C22B C23B C24B -137.6(3) 7_575 . . . ?
C21B C22B C23B C24B -0.1(6) . . . . ?
C4B C3B C24B C25B -138.4(3) . . . . ?
C2B C3B C24B C25B -0.3(4) . . . . ?
C4B C3B C24B C23B 0.5(5) . . . . ?
C2B C3B C24B C23B 138.5(3) . . . . ?
C22B C23B C24B C3B -0.5(5) . . . . ?
C24B C23B C24B C3B -142.8(3) 7_575 . . . ?
C22B C23B C24B C25B 142.7(3) . . . . ?
C24B C23B C24B C25B 0.4(5) 7_575 . . . ?
C13B C12B C25B C24B 137.5(3) . . . . ?
C11B C12B C25B C24B -0.8(4) . . . . ?
C13B C12B C25B C25B 0.1(4) . . . 7_575 ?
C11B C12B C25B C25B -138.3(2) . . . 7_575 ?
C3B C24B C25B C12B 0.8(4) . . . . ?
C23B C24B C25B C12B -142.2(3) . . . . ?
C3B C24B C25B C25B 142.8(2) . . . 7_575 ?
C23B C24B C25B C25B -0.2(3) . . . 7_575 ?
C18B C17B C26B C21B -138.6(3) . . . . ?
C16B C17B C26B C21B -0.1(4) . . . . ?
C18B C17B C26B C26B -0.2(3) . . . 7_575 ?
C16B C17B C26B C26B 138.3(2) . . . 7_575 ?
C4B C21B C26B C17B 0.1(4) . . . . ?
C22B C21B C26B C17B 142.9(3) . . . . ?
C4B C21B C26B C26B -142.8(2) . . . 7_575 ?
C22B C21B C26B C26B 0.1(3) . . . 7_575 ?
C20B C19B C27B C27B -138.1(2) . . . 7_575 ?
C18B C19B C27B C27B 0.6(4) . . . 7_575 ?
C20B C19B C27B C28B -0.9(4) . . . . ?
C18B C19B C27B C28B 137.8(3) . . . . ?
C8B C9B C28B C29B 0.6(5) . . . . ?
C10B C9B C28B C29B 138.1(3) . . . . ?
C8B C9B C28B C27B -138.4(3) . . . . ?
C10B C9B C28B C27B -0.9(5) . . . . ?
C19B C27B C28B C9B 1.1(5) . . . . ?
C27B C27B C28B C9B 142.8(2) 7_575 . . . ?
C19B C27B C28B C29B -142.5(3) . . . . ?
C27B C27B C28B C29B -0.8(3) 7_575 . . . ?
C9B C28B C29B C30B -0.6(5) . . . . ?
C27B C28B C29B C30B 143.0(3) . . . . ?
C9B C28B C29B C28B -142.3(3) . . . 7_575 ?
C27B C28B C29B C28B 1.3(5) . . . 7_575 ?
C28B C29B C30B C31B 0.3(6) . . . . ?
C28B C29B C30B C31B 137.9(3) 7_575 . . . ?
C28B C29B C30B C31B -137.9(3) . . . 7_575 ?
C28B C29B C30B C31B -0.3(6) 7_575 . . 7_575 ?
C9B C8B C31B C32B 138.5(3) . . . . ?
C7B C8B C31B C32B 0.4(4) . . . . ?
C9B C8B C31B C30B -0.2(5) . . . . ?
C7B C8B C31B C30B -138.2(3) . . . . ?
C29B C30B C31B C8B 0.1(5) . . . . ?
C31B C30B C31B C8B 143.0(3) 7_575 . . . ?
C29B C30B C31B C32B -142.5(4) . . . . ?
C31B C30B C31B C32B 0.4(4) 7_575 . . . ?
C15B C14B C32B C31B 0.0(4) . . . . ?
C13B C14B C32B C31B -137.9(3) . . . . ?
C15B C14B C32B C32B 138.4(2) . . . 7_575 ?
C13B C14B C32B C32B 0.5(3) . . . 7_575 ?
C8B C31B C32B C14B -0.1(5) . . . . ?
C30B C31B C32B C14B 142.7(3) . . . . ?
C8B C31B C32B C32B -143.0(2) . . . 7_575 ?
C30B C31B C32B C32B -0.2(3) . . . 7_575 ?

_diffrn_measured_fraction_theta_max 0.886
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_TTN3_C70_CS2
_database_code_depnum_ccdc_archive 'CCDC 1492713'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(TTN3)(C70)(CS2)
;
_chemical_name_common            (TTN3)(C70)(CS2)
_chemical_melting_point          '546, decomposed'
_chemical_formula_moiety         'C85 H12 S8'
_chemical_formula_sum            'C85 H12 S8'
_chemical_formula_weight         1289.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0905(3)
_cell_length_b                   13.6277(3)
_cell_length_c                   18.3146(6)
_cell_angle_alpha                86.280(2)
_cell_angle_beta                 77.027(3)
_cell_angle_gamma                87.191(2)
_cell_volume                     2447.46(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15002
_cell_measurement_theta_min      3.9780
_cell_measurement_theta_max      70.6900

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_min  0.51657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
The single crystal was obtained by evaporation of the mixed solution
of TTN3 and C70 in carbon disulfide
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24835
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         70.76
_reflns_number_total             9358
_reflns_number_gt                8879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+1.6229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9358
_refine_ls_number_parameters     845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1315(2) 0.35425(14) 0.36792(11) 0.0139(4) Uani 1 1 d . . .
C2A C 0.2368(2) 0.30404(14) 0.32374(11) 0.0122(4) Uani 1 1 d . . .
C3A C 0.2299(2) 0.30744(14) 0.24660(11) 0.0126(4) Uani 1 1 d . . .
C4A C 0.1200(2) 0.36086(14) 0.23196(12) 0.0148(4) Uani 1 1 d . . .
C5A C 0.50832(19) 0.25447(13) 0.28184(11) 0.0112(4) Uani 1 1 d . . .
C6A C 0.5005(2) 0.25718(13) 0.20927(11) 0.0116(4) Uani 1 1 d . . .
C7A C 0.8938(2) 0.15729(14) 0.25881(12) 0.0150(4) Uani 1 1 d . . .
C8A C 0.7809(2) 0.20801(14) 0.24463(11) 0.0124(4) Uani 1 1 d . . .
C9A C 0.7731(2) 0.21032(14) 0.16751(11) 0.0124(4) Uani 1 1 d . . .
C10A C 0.8794(2) 0.16132(14) 0.12308(12) 0.0149(4) Uani 1 1 d . . .
C11A C 0.1034(2) 0.36900(16) 0.45078(12) 0.0195(4) Uani 1 1 d . . .
H11A H 0.0678 0.3100 0.4781 0.029 Uiso 1 1 calc R . .
H11B H 0.0381 0.4225 0.4626 0.029 Uiso 1 1 calc R . .
H11C H 0.1863 0.3839 0.4645 0.029 Uiso 1 1 calc R . .
C12A C 0.0792(2) 0.38289(16) 0.15851(13) 0.0214(5) Uani 1 1 d . . .
H12A H 0.1556 0.3701 0.1180 0.032 Uiso 1 1 calc R . .
H12B H 0.0500 0.4508 0.1548 0.032 Uiso 1 1 calc R . .
H12C H 0.0060 0.3419 0.1557 0.032 Uiso 1 1 calc R . .
C13A C 0.9354(2) 0.13603(16) 0.33210(13) 0.0210(4) Uani 1 1 d . . .
H13A H 1.0047 0.1802 0.3358 0.032 Uiso 1 1 calc R . .
H13B H 0.9703 0.0694 0.3346 0.032 Uiso 1 1 calc R . .
H13C H 0.8579 0.1450 0.3727 0.032 Uiso 1 1 calc R . .
C14A C 0.9027(2) 0.14450(17) 0.04089(12) 0.0208(4) Uani 1 1 d . . .
H14A H 0.8180 0.1302 0.0289 0.031 Uiso 1 1 calc R . .
H14B H 0.9662 0.0900 0.0290 0.031 Uiso 1 1 calc R . .
H14C H 0.9387 0.2025 0.0122 0.031 Uiso 1 1 calc R . .
S1A S 0.02148(5) 0.40404(4) 0.31423(3) 0.01610(13) Uani 1 1 d . . .
S2A S 0.36667(5) 0.23726(3) 0.35766(3) 0.01316(13) Uani 1 1 d . . .
S3A S 0.34904(5) 0.24442(3) 0.17846(3) 0.01365(13) Uani 1 1 d . . .
S4A S 0.65895(5) 0.26715(3) 0.31359(3) 0.01455(13) Uani 1 1 d . . .
S5A S 0.64101(5) 0.27338(3) 0.13294(3) 0.01388(13) Uani 1 1 d . . .
S6A S 0.99251(5) 0.11520(4) 0.17606(3) 0.01716(13) Uani 1 1 d . . .
C1B C 0.4842(3) 0.1558(2) 0.96697(12) 0.0359(6) Uani 1 1 d . . .
C2B C 0.6235(3) 0.1858(2) 0.94216(13) 0.0347(6) Uani 1 1 d . . .
C3B C 0.6239(3) 0.2922(2) 0.93692(14) 0.0360(6) Uani 1 1 d . . .
C4B C 0.4831(3) 0.3286(2) 0.95829(14) 0.0385(7) Uani 1 1 d . . .
C5B C 0.3976(3) 0.2442(3) 0.97696(13) 0.0390(7) Uani 1 1 d . . .
C6B C 0.4422(3) 0.0748(2) 0.93734(13) 0.0335(6) Uani 1 1 d . . .
C7B C 0.5362(3) 0.01992(18) 0.88172(14) 0.0288(5) Uani 1 1 d . . .
C8B C 0.4649(3) -0.01087(16) 0.82746(14) 0.0265(5) Uani 1 1 d . . .
C9B C 0.3272(2) 0.02490(17) 0.84824(14) 0.0268(5) Uani 1 1 d . . .
C10B C 0.3121(3) 0.0781(2) 0.91570(13) 0.0318(6) Uani 1 1 d . . .
C11B C 0.7143(3) 0.1323(2) 0.88937(13) 0.0291(5) Uani 1 1 d . . .
C12B C 0.8073(2) 0.1832(2) 0.82925(13) 0.0255(5) Uani 1 1 d . . .
C13B C 0.8208(2) 0.12943(17) 0.76213(13) 0.0210(5) Uani 1 1 d . . .
C14B C 0.7364(2) 0.04662(16) 0.77990(13) 0.0222(5) Uani 1 1 d . . .
C15B C 0.6695(2) 0.04807(18) 0.85860(13) 0.0265(5) Uani 1 1 d . . .
C16B C 0.7133(3) 0.3408(2) 0.87876(15) 0.0339(6) Uani 1 1 d . . .
C17B C 0.8073(2) 0.2848(2) 0.82377(15) 0.0288(5) Uani 1 1 d . . .
C18B C 0.8199(2) 0.33693(19) 0.75159(16) 0.0285(5) Uani 1 1 d . . .
C19B C 0.7347(2) 0.42417(18) 0.76085(17) 0.0322(6) Uani 1 1 d . . .
C20B C 0.6687(3) 0.42726(19) 0.83886(17) 0.0356(6) Uani 1 1 d . . .
C21B C 0.4407(3) 0.4119(2) 0.92008(16) 0.0387(7) Uani 1 1 d . . .
C22B C 0.5346(3) 0.46170(19) 0.85951(18) 0.0370(7) Uani 1 1 d . . .
C23B C 0.4623(3) 0.49472(17) 0.80138(19) 0.0373(7) Uani 1 1 d . . .
C24B C 0.3247(3) 0.46537(18) 0.82644(17) 0.0336(6) Uani 1 1 d . . .
C25B C 0.3104(3) 0.4134(2) 0.89859(16) 0.0359(7) Uani 1 1 d . . .
C26B C 0.2725(3) 0.2463(2) 0.95673(12) 0.0348(6) Uani 1 1 d . . .
C27B C 0.2293(3) 0.3327(2) 0.91655(14) 0.0330(6) Uani 1 1 d . . .
C28B C 0.1575(2) 0.30115(19) 0.86241(13) 0.0252(5) Uani 1 1 d . . .
C29B C 0.1580(2) 0.19634(19) 0.86767(13) 0.0246(5) Uani 1 1 d . . .
C30B C 0.2299(2) 0.1622(2) 0.92525(12) 0.0310(6) Uani 1 1 d . . .
C31B C 0.5615(3) 0.2904(2) 0.51339(12) 0.0333(6) Uani 1 1 d . . .
C32B C 0.4218(3) 0.3272(2) 0.53489(12) 0.0300(6) Uani 1 1 d . . .
C33B C 0.3359(2) 0.24303(19) 0.55352(12) 0.0262(5) Uani 1 1 d . . .
C34B C 0.4226(2) 0.1548(2) 0.54369(12) 0.0267(5) Uani 1 1 d . . .
C35B C 0.5620(3) 0.1844(2) 0.51885(12) 0.0303(6) Uani 1 1 d . . .
C36B C 0.6634(3) 0.3399(2) 0.53471(13) 0.0343(6) Uani 1 1 d . . .
C37B C 0.6306(3) 0.4251(2) 0.57807(16) 0.0365(7) Uani 1 1 d . . .
C38B C 0.7167(3) 0.42369(18) 0.63198(16) 0.0328(6) Uani 1 1 d . . .
C39B C 0.8021(2) 0.3364(2) 0.62217(15) 0.0307(6) Uani 1 1 d . . .
C40B C 0.7695(2) 0.2844(2) 0.56307(13) 0.0314(6) Uani 1 1 d . . .
C41B C 0.3904(3) 0.41011(19) 0.57600(14) 0.0315(6) Uani 1 1 d . . .
C42B C 0.2726(2) 0.41315(17) 0.63838(15) 0.0275(5) Uani 1 1 d . . .
C43B C 0.3057(3) 0.46488(16) 0.69776(16) 0.0293(6) Uani 1 1 d . . .
C44B C 0.4441(3) 0.49417(16) 0.67274(18) 0.0340(6) Uani 1 1 d . . .
C45B C 0.4962(3) 0.46046(18) 0.59885(16) 0.0349(6) Uani 1 1 d . . .
C46B C 0.2227(2) 0.24650(17) 0.61275(12) 0.0218(5) Uani 1 1 d . . .
C47B C 0.1921(2) 0.16219(17) 0.66464(13) 0.0205(4) Uani 1 1 d . . .
C48B C 0.14032(19) 0.19686(16) 0.73871(13) 0.0190(4) Uani 1 1 d . . .
C49B C 0.13980(19) 0.30146(17) 0.73367(13) 0.0198(4) Uani 1 1 d . . .
C50B C 0.1909(2) 0.33280(17) 0.65589(13) 0.0225(5) Uani 1 1 d . . .
C51B C 0.3919(2) 0.07389(18) 0.59354(13) 0.0250(5) Uani 1 1 d . . .
C52B C 0.2745(2) 0.07780(16) 0.65542(13) 0.0220(5) Uani 1 1 d . . .
C53B C 0.3082(2) 0.02514(15) 0.71994(14) 0.0224(5) Uani 1 1 d . . .
C54B C 0.4466(2) -0.01083(15) 0.69894(14) 0.0235(5) Uani 1 1 d . . .
C55B C 0.4987(3) 0.01968(17) 0.62134(14) 0.0256(5) Uani 1 1 d . . .
C56B C 0.6645(2) 0.1317(2) 0.54589(12) 0.0292(6) Uani 1 1 d . . .
C57B C 0.6313(2) 0.04814(18) 0.59818(13) 0.0251(5) Uani 1 1 d . . .
C58B C 0.7176(2) 0.04665(17) 0.65155(13) 0.0227(5) Uani 1 1 d . . .
C59B C 0.8018(2) 0.12977(18) 0.63345(12) 0.0233(5) Uani 1 1 d . . .
C60B C 0.7689(2) 0.1831(2) 0.56855(13) 0.0285(6) Uani 1 1 d . . .
C61B C 0.6705(3) 0.46269(17) 0.70304(18) 0.0346(6) Uani 1 1 d . . .
C62B C 0.5286(3) 0.49957(16) 0.72443(18) 0.0348(6) Uani 1 1 d . . .
C63B C 0.8436(2) 0.28627(18) 0.68440(14) 0.0256(5) Uani 1 1 d . . .
C64B C 0.8438(2) 0.17860(18) 0.69009(13) 0.0217(5) Uani 1 1 d . . .
C65B C 0.6720(2) 0.01042(15) 0.72642(13) 0.0223(5) Uani 1 1 d . . .
C66B C 0.5310(2) -0.01942(14) 0.75100(14) 0.0234(5) Uani 1 1 d . . .
C67B C 0.2516(2) 0.05305(15) 0.79360(13) 0.0218(5) Uani 1 1 d . . .
C68B C 0.1637(2) 0.14230(17) 0.80354(13) 0.0203(4) Uani 1 1 d . . .
C69B C 0.1623(2) 0.35529(17) 0.79314(14) 0.0227(5) Uani 1 1 d . . .
C70B C 0.2490(2) 0.44062(16) 0.77403(16) 0.0278(5) Uani 1 1 d . . .
C1C C 1.0000 0.0000 0.5000 0.0199(6) Uani 1 2 d S . .
C2C C 1.0000 0.5000 0.0000 0.0186(6) Uani 1 2 d S . .
S1C S 1.09979(6) 0.08340(4) 0.49769(3) 0.02716(15) Uani 1 1 d . . .
S2C S 0.89884(6) 0.41797(4) 0.00116(3) 0.02527(15) Uani 1 1 d . . .


_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
C1A C2A 1.366(3) . ?
C1A C11A 1.505(3) . ?
C1A S1A 1.729(2) . ?
C2A C3A 1.428(3) . ?
C2A S2A 1.763(2) . ?
C3A C4A 1.365(3) . ?
C3A S3A 1.762(2) . ?
C4A C12A 1.501(3) . ?
C4A S1A 1.729(2) . ?
C5A C6A 1.347(3) . ?
C5A S4A 1.765(2) . ?
C5A S2A 1.7679(19) . ?
C6A S3A 1.764(2) . ?
C6A S5A 1.764(2) . ?
C7A C8A 1.370(3) . ?
C7A C13A 1.501(3) . ?
C7A S6A 1.731(2) . ?
C8A C9A 1.430(3) . ?
C8A S4A 1.759(2) . ?
C9A C10A 1.366(3) . ?
C9A S5A 1.764(2) . ?
C10A C14A 1.501(3) . ?
C10A S6A 1.728(2) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C1B C6B 1.384(4) . ?
C1B C2B 1.448(4) . ?
C1B C5B 1.450(4) . ?
C2B C11B 1.391(4) . ?
C2B C3B 1.446(4) . ?
C3B C16B 1.387(4) . ?
C3B C4B 1.458(4) . ?
C4B C21B 1.395(4) . ?
C4B C5B 1.449(5) . ?
C5B C26B 1.392(4) . ?
C6B C7B 1.447(4) . ?
C6B C10B 1.452(4) . ?
C7B C15B 1.381(4) . ?
C7B C8B 1.445(4) . ?
C8B C66B 1.419(4) . ?
C8B C9B 1.425(3) . ?
C9B C67B 1.413(3) . ?
C9B C10B 1.448(4) . ?
C10B C30B 1.379(4) . ?
C11B C12B 1.440(4) . ?
C11B C15B 1.445(4) . ?
C12B C17B 1.382(4) . ?
C12B C13B 1.449(3) . ?
C13B C64B 1.417(3) . ?
C13B C14B 1.424(3) . ?
C14B C65B 1.416(3) . ?
C14B C15B 1.449(3) . ?
C16B C17B 1.448(3) . ?
C16B C20B 1.452(4) . ?
C17B C18B 1.442(4) . ?
C18B C63B 1.418(4) . ?
C18B C19B 1.429(4) . ?
C19B C61B 1.421(4) . ?
C19B C20B 1.437(4) . ?
C20B C22B 1.388(4) . ?
C21B C22B 1.443(5) . ?
C21B C25B 1.454(4) . ?
C22B C23B 1.457(4) . ?
C23B C62B 1.417(4) . ?
C23B C24B 1.429(4) . ?
C24B C70B 1.419(4) . ?
C24B C25B 1.439(4) . ?
C25B C27B 1.381(4) . ?
C26B C30B 1.441(4) . ?
C26B C27B 1.448(4) . ?
C27B C28B 1.449(3) . ?
C28B C69B 1.418(4) . ?
C28B C29B 1.425(4) . ?
C29B C68B 1.415(3) . ?
C29B C30B 1.449(3) . ?
C31B C36B 1.395(4) . ?
C31B C35B 1.440(4) . ?
C31B C32B 1.450(4) . ?
C32B C41B 1.383(4) . ?
C32B C33B 1.448(4) . ?
C33B C46B 1.389(3) . ?
C33B C34B 1.448(3) . ?
C34B C51B 1.386(4) . ?
C34B C35B 1.446(4) . ?
C35B C56B 1.394(3) . ?
C36B C37B 1.433(4) . ?
C36B C40B 1.451(4) . ?
C37B C45B 1.394(4) . ?
C37B C38B 1.453(4) . ?
C38B C61B 1.410(4) . ?
C38B C39B 1.430(4) . ?
C39B C63B 1.424(4) . ?
C39B C40B 1.436(4) . ?
C40B C60B 1.378(4) . ?
C41B C45B 1.448(4) . ?
C41B C42B 1.453(4) . ?
C42B C50B 1.381(4) . ?
C42B C43B 1.441(4) . ?
C43B C70B 1.410(4) . ?
C43B C44B 1.437(4) . ?
C44B C62B 1.416(4) . ?
C44B C45B 1.434(4) . ?
C46B C47B 1.442(3) . ?
C46B C50B 1.442(3) . ?
C47B C52B 1.382(3) . ?
C47B C48B 1.441(3) . ?
C48B C68B 1.419(3) . ?
C48B C49B 1.422(3) . ?
C49B C69B 1.416(3) . ?
C49B C50B 1.446(3) . ?
C51B C55B 1.444(3) . ?
C51B C52B 1.445(3) . ?
C52B C53B 1.440(3) . ?
C53B C67B 1.411(3) . ?
C53B C54B 1.433(3) . ?
C54B C66B 1.410(3) . ?
C54B C55B 1.442(4) . ?
C55B C57B 1.377(4) . ?
C56B C60B 1.441(4) . ?
C56B C57B 1.442(4) . ?
C57B C58B 1.446(3) . ?
C58B C65B 1.410(3) . ?
C58B C59B 1.427(4) . ?
C59B C64B 1.419(3) . ?
C59B C60B 1.447(3) . ?
C61B C62B 1.469(4) . ?
C63B C64B 1.464(3) . ?
C65B C66B 1.462(3) . ?
C67B C68B 1.466(3) . ?
C69B C70B 1.466(3) . ?
C1C S1C 1.5473(6) . ?
C1C S1C 1.5473(6) 2_756 ?
C2C S2C 1.5463(6) 2_765 ?
C2C S2C 1.5463(6) . ?

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
C2A C1A C11A 129.65(19) . . ?
C2A C1A S1A 109.80(15) . . ?
C11A C1A S1A 120.55(15) . . ?
C1A C2A C3A 113.54(18) . . ?
C1A C2A S2A 124.13(16) . . ?
C3A C2A S2A 122.29(15) . . ?
C4A C3A C2A 113.37(18) . . ?
C4A C3A S3A 123.88(16) . . ?
C2A C3A S3A 122.70(15) . . ?
C3A C4A C12A 129.2(2) . . ?
C3A C4A S1A 109.94(16) . . ?
C12A C4A S1A 120.81(16) . . ?
C6A C5A S4A 124.93(17) . . ?
C6A C5A S2A 123.61(17) . . ?
S4A C5A S2A 111.46(10) . . ?
C5A C6A S3A 124.37(17) . . ?
C5A C6A S5A 124.21(17) . . ?
S3A C6A S5A 111.43(10) . . ?
C8A C7A C13A 129.2(2) . . ?
C8A C7A S6A 109.73(16) . . ?
C13A C7A S6A 121.04(16) . . ?
C7A C8A C9A 113.32(18) . . ?
C7A C8A S4A 123.66(16) . . ?
C9A C8A S4A 123.01(15) . . ?
C10A C9A C8A 113.60(18) . . ?
C10A C9A S5A 123.39(16) . . ?
C8A C9A S5A 122.99(15) . . ?
C9A C10A C14A 128.69(19) . . ?
C9A C10A S6A 109.81(16) . . ?
C14A C10A S6A 121.50(15) . . ?
C1A C11A H11A 109.5 . . ?
C1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C4A C12A H12A 109.5 . . ?
C4A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C4A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7A C13A H13A 109.5 . . ?
C7A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C7A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C4A S1A C1A 93.29(10) . . ?
C2A S2A C5A 101.68(9) . . ?
C3A S3A C6A 101.29(9) . . ?
C8A S4A C5A 101.73(9) . . ?
C9A S5A C6A 101.85(9) . . ?
C10A S6A C7A 93.49(10) . . ?
C6B C1B C2B 119.8(2) . . ?
C6B C1B C5B 120.0(2) . . ?
C2B C1B C5B 107.6(3) . . ?
C11B C2B C3B 119.9(3) . . ?
C11B C2B C1B 119.6(3) . . ?
C3B C2B C1B 108.6(2) . . ?
C16B C3B C2B 120.1(2) . . ?
C16B C3B C4B 119.4(3) . . ?
C2B C3B C4B 107.6(3) . . ?
C21B C4B C5B 120.3(2) . . ?
C21B C4B C3B 119.4(3) . . ?
C5B C4B C3B 107.8(3) . . ?
C26B C5B C4B 119.8(3) . . ?
C26B C5B C1B 119.3(3) . . ?
C4B C5B C1B 108.3(2) . . ?
C1B C6B C7B 120.7(2) . . ?
C1B C6B C10B 120.4(3) . . ?
C7B C6B C10B 106.4(2) . . ?
C15B C7B C8B 119.9(2) . . ?
C15B C7B C6B 119.6(3) . . ?
C8B C7B C6B 109.0(2) . . ?
C66B C8B C9B 121.2(2) . . ?
C66B C8B C7B 121.6(2) . . ?
C9B C8B C7B 108.0(2) . . ?
C67B C9B C8B 121.3(2) . . ?
C67B C9B C10B 121.4(2) . . ?
C8B C9B C10B 108.1(2) . . ?
C30B C10B C9B 120.0(2) . . ?
C30B C10B C6B 119.6(3) . . ?
C9B C10B C6B 108.6(2) . . ?
C2B C11B C12B 119.7(3) . . ?
C2B C11B C15B 120.2(2) . . ?
C12B C11B C15B 107.3(2) . . ?
C17B C12B C11B 120.5(2) . . ?
C17B C12B C13B 119.7(2) . . ?
C11B C12B C13B 108.1(2) . . ?
C64B C13B C14B 121.2(2) . . ?
C64B C13B C12B 121.2(2) . . ?
C14B C13B C12B 108.5(2) . . ?
C65B C14B C13B 121.4(2) . . ?
C65B C14B C15B 121.6(2) . . ?
C13B C14B C15B 107.7(2) . . ?
C7B C15B C11B 120.2(2) . . ?
C7B C15B C14B 119.6(2) . . ?
C11B C15B C14B 108.4(2) . . ?
C3B C16B C17B 119.8(3) . . ?
C3B C16B C20B 121.0(2) . . ?
C17B C16B C20B 106.9(2) . . ?
C12B C17B C18B 120.1(2) . . ?
C12B C17B C16B 119.9(2) . . ?
C18B C17B C16B 108.1(2) . . ?
C63B C18B C19B 121.1(2) . . ?
C63B C18B C17B 121.5(2) . . ?
C19B C18B C17B 108.5(2) . . ?
C61B C19B C18B 121.0(3) . . ?
C61B C19B C20B 122.0(2) . . ?
C18B C19B C20B 108.0(2) . . ?
C22B C20B C19B 120.0(3) . . ?
C22B C20B C16B 119.3(3) . . ?
C19B C20B C16B 108.5(2) . . ?
C4B C21B C22B 120.6(2) . . ?
C4B C21B C25B 119.6(3) . . ?
C22B C21B C25B 107.0(3) . . ?
C20B C22B C21B 120.2(3) . . ?
C20B C22B C23B 119.3(3) . . ?
C21B C22B C23B 108.5(2) . . ?
C62B C23B C24B 122.0(3) . . ?
C62B C23B C22B 121.5(3) . . ?
C24B C23B C22B 107.5(3) . . ?
C70B C24B C23B 120.4(3) . . ?
C70B C24B C25B 121.6(3) . . ?
C23B C24B C25B 108.7(2) . . ?
C27B C25B C24B 120.4(2) . . ?
C27B C25B C21B 119.8(3) . . ?
C24B C25B C21B 108.3(3) . . ?
C5B C26B C30B 120.5(3) . . ?
C5B C26B C27B 119.7(3) . . ?
C30B C26B C27B 106.7(2) . . ?
C25B C27B C26B 120.8(3) . . ?
C25B C27B C28B 119.5(3) . . ?
C26B C27B C28B 108.6(2) . . ?
C69B C28B C29B 121.5(2) . . ?
C69B C28B C27B 121.1(2) . . ?
C29B C28B C27B 108.0(2) . . ?
C68B C29B C28B 121.0(2) . . ?
C68B C29B C30B 121.6(2) . . ?
C28B C29B C30B 107.9(2) . . ?
C10B C30B C26B 120.3(2) . . ?
C10B C30B C29B 119.6(2) . . ?
C26B C30B C29B 108.8(2) . . ?
C36B C31B C35B 120.2(2) . . ?
C36B C31B C32B 119.0(3) . . ?
C35B C31B C32B 108.3(2) . . ?
C41B C32B C33B 119.8(2) . . ?
C41B C32B C31B 120.3(3) . . ?
C33B C32B C31B 107.6(2) . . ?
C46B C33B C32B 119.5(2) . . ?
C46B C33B C34B 120.1(2) . . ?
C32B C33B C34B 108.0(2) . . ?
C51B C34B C35B 120.0(2) . . ?
C51B C34B C33B 119.7(2) . . ?
C35B C34B C33B 108.0(2) . . ?
C56B C35B C31B 119.6(3) . . ?
C56B C35B C34B 119.6(2) . . ?
C31B C35B C34B 108.0(2) . . ?
C31B C36B C37B 120.6(2) . . ?
C31B C36B C40B 119.9(3) . . ?
C37B C36B C40B 106.6(2) . . ?
C45B C37B C36B 120.4(3) . . ?
C45B C37B C38B 119.1(3) . . ?
C36B C37B C38B 109.0(2) . . ?
C61B C38B C39B 121.5(2) . . ?
C61B C38B C37B 121.6(3) . . ?
C39B C38B C37B 107.4(3) . . ?
C63B C39B C38B 120.7(3) . . ?
C63B C39B C40B 121.9(2) . . ?
C38B C39B C40B 108.1(2) . . ?
C60B C40B C39B 119.7(2) . . ?
C60B C40B C36B 119.6(3) . . ?
C39B C40B C36B 108.8(2) . . ?
C32B C41B C45B 120.5(2) . . ?
C32B C41B C42B 120.5(2) . . ?
C45B C41B C42B 106.2(2) . . ?
C50B C42B C43B 119.7(2) . . ?
C50B C42B C41B 119.4(2) . . ?
C43B C42B C41B 109.1(2) . . ?
C70B C43B C44B 121.6(2) . . ?
C70B C43B C42B 122.0(2) . . ?
C44B C43B C42B 107.4(2) . . ?
C62B C44B C45B 121.6(3) . . ?
C62B C44B C43B 120.7(3) . . ?
C45B C44B C43B 108.4(2) . . ?
C37B C45B C44B 120.1(3) . . ?
C37B C45B C41B 119.2(3) . . ?
C44B C45B C41B 108.9(2) . . ?
C33B C46B C47B 119.8(2) . . ?
C33B C46B C50B 120.5(2) . . ?
C47B C46B C50B 107.08(19) . . ?
C52B C47B C48B 119.8(2) . . ?
C52B C47B C46B 120.3(2) . . ?
C48B C47B C46B 108.29(19) . . ?
C68B C48B C49B 121.2(2) . . ?
C68B C48B C47B 121.4(2) . . ?
C49B C48B C47B 108.4(2) . . ?
C69B C49B C48B 121.4(2) . . ?
C69B C49B C50B 121.9(2) . . ?
C48B C49B C50B 107.85(19) . . ?
C42B C50B C46B 120.2(2) . . ?
C42B C50B C49B 119.5(2) . . ?
C46B C50B C49B 108.4(2) . . ?
C34B C51B C55B 120.1(2) . . ?
C34B C51B C52B 120.2(2) . . ?
C55B C51B C52B 106.9(2) . . ?
C47B C52B C53B 119.7(2) . . ?
C47B C52B C51B 119.9(2) . . ?
C53B C52B C51B 108.6(2) . . ?
C67B C53B C54B 121.1(2) . . ?
C67B C53B C52B 121.8(2) . . ?
C54B C53B C52B 108.0(2) . . ?
C66B C54B C53B 121.3(2) . . ?
C66B C54B C55B 121.6(2) . . ?
C53B C54B C55B 107.9(2) . . ?
C57B C55B C54B 119.6(2) . . ?
C57B C55B C51B 120.0(2) . . ?
C54B C55B C51B 108.6(2) . . ?
C35B C56B C60B 120.1(3) . . ?
C35B C56B C57B 120.0(2) . . ?
C60B C56B C57B 107.2(2) . . ?
C55B C57B C56B 120.3(2) . . ?
C55B C57B C58B 119.9(2) . . ?
C56B C57B C58B 108.4(2) . . ?
C65B C58B C59B 121.3(2) . . ?
C65B C58B C57B 121.4(2) . . ?
C59B C58B C57B 107.9(2) . . ?
C64B C59B C58B 121.2(2) . . ?
C64B C59B C60B 121.7(2) . . ?
C58B C59B C60B 108.1(2) . . ?
C40B C60B C56B 120.6(2) . . ?
C40B C60B C59B 119.9(2) . . ?
C56B C60B C59B 108.3(2) . . ?
C38B C61B C19B 116.6(2) . . ?
C38B C61B C62B 118.7(3) . . ?
C19B C61B C62B 118.2(3) . . ?
C44B C62B C23B 116.1(3) . . ?
C44B C62B C61B 118.5(3) . . ?
C23B C62B C61B 118.6(3) . . ?
C18B C63B C39B 116.6(2) . . ?
C18B C63B C64B 118.3(2) . . ?
C39B C63B C64B 118.3(2) . . ?
C13B C64B C59B 116.2(2) . . ?
C13B C64B C63B 118.9(2) . . ?
C59B C64B C63B 118.2(2) . . ?
C58B C65B C14B 116.3(2) . . ?
C58B C65B C66B 118.4(2) . . ?
C14B C65B C66B 118.6(2) . . ?
C54B C66B C8B 116.2(2) . . ?
C54B C66B C65B 118.7(2) . . ?
C8B C66B C65B 118.5(2) . . ?
C53B C67B C9B 116.4(2) . . ?
C53B C67B C68B 118.4(2) . . ?
C9B C67B C68B 118.6(2) . . ?
C29B C68B C48B 116.3(2) . . ?
C29B C68B C67B 118.5(2) . . ?
C48B C68B C67B 118.5(2) . . ?
C49B C69B C28B 116.0(2) . . ?
C49B C69B C70B 118.0(2) . . ?
C28B C69B C70B 119.1(2) . . ?
C43B C70B C24B 116.6(2) . . ?
C43B C70B C69B 118.5(2) . . ?
C24B C70B C69B 118.0(2) . . ?
S1C C1C S1C 180.00(3) . 2_756 ?
S2C C2C S2C 180.00(4) 2_765 . ?

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
C11A C1A C2A C3A -179.17(19) . . . . ?
S1A C1A C2A C3A 1.2(2) . . . . ?
C11A C1A C2A S2A 2.9(3) . . . . ?
S1A C1A C2A S2A -176.73(11) . . . . ?
C1A C2A C3A C4A 0.4(3) . . . . ?
S2A C2A C3A C4A 178.39(14) . . . . ?
C1A C2A C3A S3A -177.23(14) . . . . ?
S2A C2A C3A S3A 0.7(2) . . . . ?
C2A C3A C4A C12A 178.8(2) . . . . ?
S3A C3A C4A C12A -3.6(3) . . . . ?
C2A C3A C4A S1A -1.9(2) . . . . ?
S3A C3A C4A S1A 175.80(11) . . . . ?
S4A C5A C6A S3A -179.97(9) . . . . ?
S2A C5A C6A S3A 0.2(3) . . . . ?
S4A C5A C6A S5A 0.3(3) . . . . ?
S2A C5A C6A S5A -179.52(9) . . . . ?
C13A C7A C8A C9A -177.91(19) . . . . ?
S6A C7A C8A C9A 1.5(2) . . . . ?
C13A C7A C8A S4A 3.5(3) . . . . ?
S6A C7A C8A S4A -177.06(11) . . . . ?
C7A C8A C9A C10A 0.2(3) . . . . ?
S4A C8A C9A C10A 178.80(14) . . . . ?
C7A C8A C9A S5A -178.18(14) . . . . ?
S4A C8A C9A S5A 0.4(2) . . . . ?
C8A C9A C10A C14A 177.19(19) . . . . ?
S5A C9A C10A C14A -4.4(3) . . . . ?
C8A C9A C10A S6A -1.8(2) . . . . ?
S5A C9A C10A S6A 176.54(11) . . . . ?
C3A C4A S1A C1A 2.15(16) . . . . ?
C12A C4A S1A C1A -178.42(17) . . . . ?
C2A C1A S1A C4A -1.90(16) . . . . ?
C11A C1A S1A C4A 178.41(17) . . . . ?
C1A C2A S2A C5A -146.35(17) . . . . ?
C3A C2A S2A C5A 35.92(18) . . . . ?
C6A C5A S2A C2A -37.1(2) . . . . ?
S4A C5A S2A C2A 143.02(10) . . . . ?
C4A C3A S3A C6A 145.86(17) . . . . ?
C2A C3A S3A C6A -36.70(18) . . . . ?
C5A C6A S3A C3A 37.0(2) . . . . ?
S5A C6A S3A C3A -143.31(10) . . . . ?
C7A C8A S4A C5A -147.62(17) . . . . ?
C9A C8A S4A C5A 33.92(18) . . . . ?
C6A C5A S4A C8A -35.1(2) . . . . ?
S2A C5A S4A C8A 144.73(10) . . . . ?
C10A C9A S5A C6A 147.23(17) . . . . ?
C8A C9A S5A C6A -34.55(18) . . . . ?
C5A C6A S5A C9A 34.8(2) . . . . ?
S3A C6A S5A C9A -144.94(10) . . . . ?
C9A C10A S6A C7A 2.30(16) . . . . ?
C14A C10A S6A C7A -176.80(17) . . . . ?
C8A C7A S6A C10A -2.20(15) . . . . ?
C13A C7A S6A C10A 177.31(17) . . . . ?
C6B C1B C2B C11B -0.8(4) . . . . ?
C5B C1B C2B C11B -142.6(2) . . . . ?
C6B C1B C2B C3B 141.9(2) . . . . ?
C5B C1B C2B C3B 0.2(2) . . . . ?
C11B C2B C3B C16B 1.0(3) . . . . ?
C1B C2B C3B C16B -141.6(2) . . . . ?
C11B C2B C3B C4B 142.2(2) . . . . ?
C1B C2B C3B C4B -0.4(3) . . . . ?
C16B C3B C4B C21B -0.2(3) . . . . ?
C2B C3B C4B C21B -141.8(2) . . . . ?
C16B C3B C4B C5B 142.0(2) . . . . ?
C2B C3B C4B C5B 0.4(3) . . . . ?
C21B C4B C5B C26B -0.1(3) . . . . ?
C3B C4B C5B C26B -141.9(2) . . . . ?
C21B C4B C5B C1B 141.5(2) . . . . ?
C3B C4B C5B C1B -0.3(3) . . . . ?
C6B C1B C5B C26B 0.2(4) . . . . ?
C2B C1B C5B C26B 141.9(2) . . . . ?
C6B C1B C5B C4B -141.6(2) . . . . ?
C2B C1B C5B C4B 0.1(3) . . . . ?
C2B C1B C6B C7B 0.0(3) . . . . ?
C5B C1B C6B C7B 137.1(2) . . . . ?
C2B C1B C6B C10B -136.7(2) . . . . ?
C5B C1B C6B C10B 0.4(3) . . . . ?
C1B C6B C7B C15B 0.7(3) . . . . ?
C10B C6B C7B C15B 142.6(2) . . . . ?
C1B C6B C7B C8B -142.5(2) . . . . ?
C10B C6B C7B C8B -0.6(3) . . . . ?
C15B C7B C8B C66B 4.3(3) . . . . ?
C6B C7B C8B C66B 147.3(2) . . . . ?
C15B C7B C8B C9B -142.6(2) . . . . ?
C6B C7B C8B C9B 0.4(2) . . . . ?
C66B C8B C9B C67B 0.1(3) . . . . ?
C7B C8B C9B C67B 147.1(2) . . . . ?
C66B C8B C9B C10B -147.1(2) . . . . ?
C7B C8B C9B C10B -0.1(2) . . . . ?
C67B C9B C10B C30B -4.7(3) . . . . ?
C8B C9B C10B C30B 142.5(2) . . . . ?
C67B C9B C10B C6B -147.4(2) . . . . ?
C8B C9B C10B C6B -0.3(2) . . . . ?
C1B C6B C10B C30B -0.4(3) . . . . ?
C7B C6B C10B C30B -142.4(2) . . . . ?
C1B C6B C10B C9B 142.6(2) . . . . ?
C7B C6B C10B C9B 0.5(3) . . . . ?
C3B C2B C11B C12B -0.8(3) . . . . ?
C1B C2B C11B C12B 137.8(2) . . . . ?
C3B C2B C11B C15B -137.6(2) . . . . ?
C1B C2B C11B C15B 1.0(3) . . . . ?
C2B C11B C12B C17B 0.3(3) . . . . ?
C15B C11B C12B C17B 142.0(2) . . . . ?
C2B C11B C12B C13B -142.6(2) . . . . ?
C15B C11B C12B C13B -0.9(2) . . . . ?
C17B C12B C13B C64B 4.5(3) . . . . ?
C11B C12B C13B C64B 147.8(2) . . . . ?
C17B C12B C13B C14B -142.7(2) . . . . ?
C11B C12B C13B C14B 0.6(2) . . . . ?
C64B C13B C14B C65B -0.2(3) . . . . ?
C12B C13B C14B C65B 147.0(2) . . . . ?
C64B C13B C14B C15B -147.29(19) . . . . ?
C12B C13B C14B C15B -0.1(2) . . . . ?
C8B C7B C15B C11B 138.7(2) . . . . ?
C6B C7B C15B C11B -0.5(3) . . . . ?
C8B C7B C15B C14B 0.1(3) . . . . ?
C6B C7B C15B C14B -139.0(2) . . . . ?
C2B C11B C15B C7B -0.3(3) . . . . ?
C12B C11B C15B C7B -141.8(2) . . . . ?
C2B C11B C15B C14B 142.3(2) . . . . ?
C12B C11B C15B C14B 0.8(2) . . . . ?
C65B C14B C15B C7B -4.5(3) . . . . ?
C13B C14B C15B C7B 142.5(2) . . . . ?
C65B C14B C15B C11B -147.5(2) . . . . ?
C13B C14B C15B C11B -0.5(2) . . . . ?
C2B C3B C16B C17B -0.7(3) . . . . ?
C4B C3B C16B C17B -137.5(2) . . . . ?
C2B C3B C16B C20B 136.7(2) . . . . ?
C4B C3B C16B C20B -0.1(3) . . . . ?
C11B C12B C17B C18B -138.3(2) . . . . ?
C13B C12B C17B C18B 0.4(3) . . . . ?
C11B C12B C17B C16B 0.0(3) . . . . ?
C13B C12B C17B C16B 138.7(2) . . . . ?
C3B C16B C17B C12B 0.2(3) . . . . ?
C20B C16B C17B C12B -142.5(2) . . . . ?
C3B C16B C17B C18B 143.0(2) . . . . ?
C20B C16B C17B C18B 0.3(3) . . . . ?
C12B C17B C18B C63B -5.2(3) . . . . ?
C16B C17B C18B C63B -147.9(2) . . . . ?
C12B C17B C18B C19B 142.4(2) . . . . ?
C16B C17B C18B C19B -0.3(3) . . . . ?
C63B C18B C19B C61B 0.3(3) . . . . ?
C17B C18B C19B C61B -147.4(2) . . . . ?
C63B C18B C19B C20B 147.9(2) . . . . ?
C17B C18B C19B C20B 0.2(2) . . . . ?
C61B C19B C20B C22B 5.0(4) . . . . ?
C18B C19B C20B C22B -142.2(2) . . . . ?
C61B C19B C20B C16B 147.2(2) . . . . ?
C18B C19B C20B C16B 0.0(3) . . . . ?
C3B C16B C20B C22B 0.1(3) . . . . ?
C17B C16B C20B C22B 142.3(2) . . . . ?
C3B C16B C20B C19B -142.3(2) . . . . ?
C17B C16B C20B C19B -0.2(3) . . . . ?
C5B C4B C21B C22B -137.0(2) . . . . ?
C3B C4B C21B C22B 0.4(3) . . . . ?
C5B C4B C21B C25B -0.4(4) . . . . ?
C3B C4B C21B C25B 137.0(3) . . . . ?
C19B C20B C22B C21B 138.2(3) . . . . ?
C16B C20B C22B C21B 0.0(3) . . . . ?
C19B C20B C22B C23B -0.2(4) . . . . ?
C16B C20B C22B C23B -138.3(3) . . . . ?
C4B C21B C22B C20B -0.3(3) . . . . ?
C25B C21B C22B C20B -141.7(2) . . . . ?
C4B C21B C22B C23B 142.0(2) . . . . ?
C25B C21B C22B C23B 0.7(3) . . . . ?
C20B C22B C23B C62B -4.9(4) . . . . ?
C21B C22B C23B C62B -147.6(2) . . . . ?
C20B C22B C23B C24B 142.8(2) . . . . ?
C21B C22B C23B C24B 0.1(3) . . . . ?
C62B C23B C24B C70B -0.5(4) . . . . ?
C22B C23B C24B C70B -148.0(2) . . . . ?
C62B C23B C24B C25B 146.7(2) . . . . ?
C22B C23B C24B C25B -0.8(3) . . . . ?
C70B C24B C25B C27B 4.8(3) . . . . ?
C23B C24B C25B C27B -141.9(2) . . . . ?
C70B C24B C25B C21B 148.0(2) . . . . ?
C23B C24B C25B C21B 1.3(3) . . . . ?
C4B C21B C25B C27B 0.4(4) . . . . ?
C22B C21B C25B C27B 142.2(2) . . . . ?
C4B C21B C25B C24B -143.0(2) . . . . ?
C22B C21B C25B C24B -1.2(3) . . . . ?
C4B C5B C26B C30B 136.6(3) . . . . ?
C1B C5B C26B C30B -0.8(4) . . . . ?
C4B C5B C26B C27B 0.5(3) . . . . ?
C1B C5B C26B C27B -136.9(3) . . . . ?
C24B C25B C27B C26B 139.1(2) . . . . ?
C21B C25B C27B C26B 0.1(3) . . . . ?
C24B C25B C27B C28B -0.6(3) . . . . ?
C21B C25B C27B C28B -139.6(2) . . . . ?
C5B C26B C27B C25B -0.5(3) . . . . ?
C30B C26B C27B C25B -141.9(2) . . . . ?
C5B C26B C27B C28B 143.0(2) . . . . ?
C30B C26B C27B C28B 1.6(2) . . . . ?
C25B C27B C28B C69B -4.0(3) . . . . ?
C26B C27B C28B C69B -148.1(2) . . . . ?
C25B C27B C28B C29B 143.0(2) . . . . ?
C26B C27B C28B C29B -1.1(2) . . . . ?
C69B C28B C29B C68B 0.2(3) . . . . ?
C27B C28B C29B C68B -146.6(2) . . . . ?
C69B C28B C29B C30B 146.9(2) . . . . ?
C27B C28B C29B C30B 0.1(2) . . . . ?
C9B C10B C30B C26B -139.0(2) . . . . ?
C6B C10B C30B C26B -0.2(3) . . . . ?
C9B C10B C30B C29B 0.5(3) . . . . ?
C6B C10B C30B C29B 139.3(2) . . . . ?
C5B C26B C30B C10B 0.8(3) . . . . ?
C27B C26B C30B C10B 141.8(2) . . . . ?
C5B C26B C30B C29B -142.5(2) . . . . ?
C27B C26B C30B C29B -1.5(2) . . . . ?
C68B C29B C30B C10B 3.8(3) . . . . ?
C28B C29B C30B C10B -142.8(2) . . . . ?
C68B C29B C30B C26B 147.4(2) . . . . ?
C28B C29B C30B C26B 0.9(2) . . . . ?
C36B C31B C32B C41B -0.1(3) . . . . ?
C35B C31B C32B C41B 142.1(2) . . . . ?
C36B C31B C32B C33B -142.3(2) . . . . ?
C35B C31B C32B C33B -0.1(3) . . . . ?
C41B C32B C33B C46B -0.1(3) . . . . ?
C31B C32B C33B C46B 142.3(2) . . . . ?
C41B C32B C33B C34B -142.3(2) . . . . ?
C31B C32B C33B C34B 0.2(2) . . . . ?
C46B C33B C34B C51B 0.2(3) . . . . ?
C32B C33B C34B C51B 142.1(2) . . . . ?
C46B C33B C34B C35B -142.0(2) . . . . ?
C32B C33B C34B C35B -0.1(2) . . . . ?
C36B C31B C35B C56B 0.3(3) . . . . ?
C32B C31B C35B C56B -141.4(2) . . . . ?
C36B C31B C35B C34B 141.7(2) . . . . ?
C32B C31B C35B C34B 0.1(2) . . . . ?
C51B C34B C35B C56B -0.6(3) . . . . ?
C33B C34B C35B C56B 141.4(2) . . . . ?
C51B C34B C35B C31B -142.0(2) . . . . ?
C33B C34B C35B C31B 0.0(2) . . . . ?
C35B C31B C36B C37B -136.8(2) . . . . ?
C32B C31B C36B C37B 0.8(3) . . . . ?
C35B C31B C36B C40B -0.6(3) . . . . ?
C32B C31B C36B C40B 137.1(2) . . . . ?
C31B C36B C37B C45B -0.8(3) . . . . ?
C40B C36B C37B C45B -142.0(2) . . . . ?
C31B C36B C37B C38B 142.3(2) . . . . ?
C40B C36B C37B C38B 1.0(3) . . . . ?
C45B C37B C38B C61B -3.9(3) . . . . ?
C36B C37B C38B C61B -147.5(2) . . . . ?
C45B C37B C38B C39B 142.9(2) . . . . ?
C36B C37B C38B C39B -0.6(3) . . . . ?
C61B C38B C39B C63B -0.3(3) . . . . ?
C37B C38B C39B C63B -147.2(2) . . . . ?
C61B C38B C39B C40B 146.9(2) . . . . ?
C37B C38B C39B C40B 0.0(2) . . . . ?
C63B C39B C40B C60B 4.5(3) . . . . ?
C38B C39B C40B C60B -142.2(2) . . . . ?
C63B C39B C40B C36B 147.3(2) . . . . ?
C38B C39B C40B C36B 0.6(3) . . . . ?
C31B C36B C40B C60B 0.2(3) . . . . ?
C37B C36B C40B C60B 141.8(2) . . . . ?
C31B C36B C40B C39B -142.6(2) . . . . ?
C37B C36B C40B C39B -0.9(3) . . . . ?
C33B C32B C41B C45B 137.0(2) . . . . ?
C31B C32B C41B C45B -0.7(3) . . . . ?
C33B C32B C41B C42B 0.7(3) . . . . ?
C31B C32B C41B C42B -137.0(2) . . . . ?
C32B C41B C42B C50B -0.7(3) . . . . ?
C45B C41B C42B C50B -142.4(2) . . . . ?
C32B C41B C42B C43B 142.1(2) . . . . ?
C45B C41B C42B C43B 0.4(2) . . . . ?
C50B C42B C43B C70B -4.8(3) . . . . ?
C41B C42B C43B C70B -147.5(2) . . . . ?
C50B C42B C43B C44B 142.7(2) . . . . ?
C41B C42B C43B C44B -0.1(2) . . . . ?
C70B C43B C44B C62B 0.0(3) . . . . ?
C42B C43B C44B C62B -147.5(2) . . . . ?
C70B C43B C44B C45B 147.3(2) . . . . ?
C42B C43B C44B C45B -0.3(2) . . . . ?
C36B C37B C45B C44B 138.9(2) . . . . ?
C38B C37B C45B C44B -0.5(3) . . . . ?
C36B C37B C45B C41B -0.1(3) . . . . ?
C38B C37B C45B C41B -139.4(2) . . . . ?
C62B C44B C45B C37B 4.8(3) . . . . ?
C43B C44B C45B C37B -142.1(2) . . . . ?
C62B C44B C45B C41B 147.4(2) . . . . ?
C43B C44B C45B C41B 0.6(3) . . . . ?
C32B C41B C45B C37B 0.8(3) . . . . ?
C42B C41B C45B C37B 142.5(2) . . . . ?
C32B C41B C45B C44B -142.3(2) . . . . ?
C42B C41B C45B C44B -0.6(2) . . . . ?
C32B C33B C46B C47B -137.3(2) . . . . ?
C34B C33B C46B C47B 0.3(3) . . . . ?
C32B C33B C46B C50B -0.4(3) . . . . ?
C34B C33B C46B C50B 137.2(2) . . . . ?
C33B C46B C47B C52B -0.4(3) . . . . ?
C50B C46B C47B C52B -142.4(2) . . . . ?
C33B C46B C47B C48B 142.8(2) . . . . ?
C50B C46B C47B C48B 0.8(2) . . . . ?
C52B C47B C48B C68B -4.7(3) . . . . ?
C46B C47B C48B C68B -148.06(19) . . . . ?
C52B C47B C48B C49B 142.7(2) . . . . ?
C46B C47B C48B C49B -0.7(2) . . . . ?
C68B C48B C49B C69B -0.2(3) . . . . ?
C47B C48B C49B C69B -147.57(19) . . . . ?
C68B C48B C49B C50B 147.73(19) . . . . ?
C47B C48B C49B C50B 0.3(2) . . . . ?
C43B C42B C50B C46B -138.7(2) . . . . ?
C41B C42B C50B C46B 0.2(3) . . . . ?
C43B C42B C50B C49B -0.2(3) . . . . ?
C41B C42B C50B C49B 138.8(2) . . . . ?
C33B C46B C50B C42B 0.3(3) . . . . ?
C47B C46B C50B C42B 142.0(2) . . . . ?
C33B C46B C50B C49B -142.3(2) . . . . ?
C47B C46B C50B C49B -0.6(2) . . . . ?
C69B C49B C50B C42B 5.0(3) . . . . ?
C48B C49B C50B C42B -142.7(2) . . . . ?
C69B C49B C50B C46B 147.88(19) . . . . ?
C48B C49B C50B C46B 0.2(2) . . . . ?
C35B C34B C51B C55B 0.6(3) . . . . ?
C33B C34B C51B C55B -137.0(2) . . . . ?
C35B C34B C51B C52B 137.1(2) . . . . ?
C33B C34B C51B C52B -0.5(3) . . . . ?
C48B C47B C52B C53B -0.1(3) . . . . ?
C46B C47B C52B C53B 138.9(2) . . . . ?
C48B C47B C52B C51B -139.0(2) . . . . ?
C46B C47B C52B C51B 0.0(3) . . . . ?
C34B C51B C52B C47B 0.4(3) . . . . ?
C55B C51B C52B C47B 142.0(2) . . . . ?
C34B C51B C52B C53B -142.5(2) . . . . ?
C55B C51B C52B C53B -1.0(2) . . . . ?
C47B C52B C53B C67B 4.7(3) . . . . ?
C51B C52B C53B C67B 147.7(2) . . . . ?
C47B C52B C53B C54B -142.4(2) . . . . ?
C51B C52B C53B C54B 0.6(2) . . . . ?
C67B C53B C54B C66B -0.1(3) . . . . ?
C52B C53B C54B C66B 147.3(2) . . . . ?
C67B C53B C54B C55B -147.3(2) . . . . ?
C52B C53B C54B C55B 0.1(2) . . . . ?
C66B C54B C55B C57B -4.8(3) . . . . ?
C53B C54B C55B C57B 142.3(2) . . . . ?
C66B C54B C55B C51B -147.8(2) . . . . ?
C53B C54B C55B C51B -0.7(2) . . . . ?
C34B C51B C55B C57B -0.2(3) . . . . ?
C52B C51B C55B C57B -141.7(2) . . . . ?
C34B C51B C55B C54B 142.6(2) . . . . ?
C52B C51B C55B C54B 1.0(2) . . . . ?
C31B C35B C56B C60B 0.3(3) . . . . ?
C34B C35B C56B C60B -136.7(2) . . . . ?
C31B C35B C56B C57B 137.1(2) . . . . ?
C34B C35B C56B C57B 0.1(3) . . . . ?
C54B C55B C57B C56B -139.0(2) . . . . ?
C51B C55B C57B C56B -0.3(3) . . . . ?
C54B C55B C57B C58B 0.4(3) . . . . ?
C51B C55B C57B C58B 139.1(2) . . . . ?
C35B C56B C57B C55B 0.3(3) . . . . ?
C60B C56B C57B C55B 142.0(2) . . . . ?
C35B C56B C57B C58B -143.2(2) . . . . ?
C60B C56B C57B C58B -1.5(2) . . . . ?
C55B C57B C58B C65B 4.2(3) . . . . ?
C56B C57B C58B C65B 147.9(2) . . . . ?
C55B C57B C58B C59B -142.6(2) . . . . ?
C56B C57B C58B C59B 1.1(2) . . . . ?
C65B C58B C59B C64B 0.5(3) . . . . ?
C57B C58B C59B C64B 147.4(2) . . . . ?
C65B C58B C59B C60B -147.2(2) . . . . ?
C57B C58B C59B C60B -0.3(2) . . . . ?
C39B C40B C60B C56B 139.2(2) . . . . ?
C36B C40B C60B C56B 0.4(3) . . . . ?
C39B C40B C60B C59B -0.4(3) . . . . ?
C36B C40B C60B C59B -139.1(2) . . . . ?
C35B C56B C60B C40B -0.7(3) . . . . ?
C57B C56B C60B C40B -142.3(2) . . . . ?
C35B C56B C60B C59B 143.0(2) . . . . ?
C57B C56B C60B C59B 1.4(2) . . . . ?
C64B C59B C60B C40B -4.2(3) . . . . ?
C58B C59B C60B C40B 143.3(2) . . . . ?
C64B C59B C60B C56B -148.2(2) . . . . ?
C58B C59B C60B C56B -0.7(2) . . . . ?
C39B C38B C61B C19B 12.9(3) . . . . ?
C37B C38B C61B C19B 155.1(2) . . . . ?
C39B C38B C61B C62B -138.2(2) . . . . ?
C37B C38B C61B C62B 4.1(3) . . . . ?
C18B C19B C61B C38B -12.9(3) . . . . ?
C20B C19B C61B C38B -156.0(2) . . . . ?
C18B C19B C61B C62B 138.3(2) . . . . ?
C20B C19B C61B C62B -4.8(3) . . . . ?
C45B C44B C62B C23B -155.5(2) . . . . ?
C43B C44B C62B C23B -12.5(3) . . . . ?
C45B C44B C62B C61B -4.5(3) . . . . ?
C43B C44B C62B C61B 138.4(2) . . . . ?
C24B C23B C62B C44B 12.9(3) . . . . ?
C22B C23B C62B C44B 155.9(2) . . . . ?
C24B C23B C62B C61B -138.0(2) . . . . ?
C22B C23B C62B C61B 5.0(3) . . . . ?
C38B C61B C62B C44B 0.1(3) . . . . ?
C19B C61B C62B C44B -150.5(2) . . . . ?
C38B C61B C62B C23B 150.3(2) . . . . ?
C19B C61B C62B C23B -0.3(3) . . . . ?
C19B C18B C63B C39B 12.3(3) . . . . ?
C17B C18B C63B C39B 155.9(2) . . . . ?
C19B C18B C63B C64B -138.5(2) . . . . ?
C17B C18B C63B C64B 5.0(3) . . . . ?
C38B C39B C63B C18B -12.3(3) . . . . ?
C40B C39B C63B C18B -155.0(2) . . . . ?
C38B C39B C63B C64B 138.6(2) . . . . ?
C40B C39B C63B C64B -4.1(3) . . . . ?
C14B C13B C64B C59B -12.2(3) . . . . ?
C12B C13B C64B C59B -155.32(19) . . . . ?
C14B C13B C64B C63B 138.5(2) . . . . ?
C12B C13B C64B C63B -4.6(3) . . . . ?
C58B C59B C64B C13B 12.1(3) . . . . ?
C60B C59B C64B C13B 155.4(2) . . . . ?
C58B C59B C64B C63B -138.8(2) . . . . ?
C60B C59B C64B C63B 4.5(3) . . . . ?
C18B C63B C64B C13B -0.1(3) . . . . ?
C39B C63B C64B C13B -150.5(2) . . . . ?
C18B C63B C64B C59B 150.0(2) . . . . ?
C39B C63B C64B C59B -0.4(3) . . . . ?
C59B C58B C65B C14B -12.9(3) . . . . ?
C57B C58B C65B C14B -155.42(19) . . . . ?
C59B C58B C65B C66B 138.1(2) . . . . ?
C57B C58B C65B C66B -4.4(3) . . . . ?
C13B C14B C65B C58B 12.8(3) . . . . ?
C15B C14B C65B C58B 155.40(19) . . . . ?
C13B C14B C65B C66B -138.2(2) . . . . ?
C15B C14B C65B C66B 4.4(3) . . . . ?
C53B C54B C66B C8B 12.9(3) . . . . ?
C55B C54B C66B C8B 155.7(2) . . . . ?
C53B C54B C66B C65B -138.2(2) . . . . ?
C55B C54B C66B C65B 4.6(3) . . . . ?
C9B C8B C66B C54B -12.9(3) . . . . ?
C7B C8B C66B C54B -155.5(2) . . . . ?
C9B C8B C66B C65B 138.3(2) . . . . ?
C7B C8B C66B C65B -4.3(3) . . . . ?
C58B C65B C66B C54B 0.0(3) . . . . ?
C14B C65B C66B C54B 150.4(2) . . . . ?
C58B C65B C66B C8B -150.4(2) . . . . ?
C14B C65B C66B C8B 0.0(3) . . . . ?
C54B C53B C67B C9B -12.7(3) . . . . ?
C52B C53B C67B C9B -155.6(2) . . . . ?
C54B C53B C67B C68B 138.5(2) . . . . ?
C52B C53B C67B C68B -4.4(3) . . . . ?
C8B C9B C67B C53B 12.8(3) . . . . ?
C10B C9B C67B C53B 155.6(2) . . . . ?
C8B C9B C67B C68B -138.4(2) . . . . ?
C10B C9B C67B C68B 4.5(3) . . . . ?
C28B C29B C68B C48B -12.7(3) . . . . ?
C30B C29B C68B C48B -155.0(2) . . . . ?
C28B C29B C68B C67B 138.4(2) . . . . ?
C30B C29B C68B C67B -3.9(3) . . . . ?
C49B C48B C68B C29B 12.7(3) . . . . ?
C47B C48B C68B C29B 155.96(19) . . . . ?
C49B C48B C68B C67B -138.4(2) . . . . ?
C47B C48B C68B C67B 4.9(3) . . . . ?
C53B C67B C68B C29B -150.9(2) . . . . ?
C9B C67B C68B C29B -0.2(3) . . . . ?
C53B C67B C68B C48B -0.4(3) . . . . ?
C9B C67B C68B C48B 150.24(19) . . . . ?
C48B C49B C69B C28B -12.3(3) . . . . ?
C50B C49B C69B C28B -155.74(19) . . . . ?
C48B C49B C69B C70B 138.6(2) . . . . ?
C50B C49B C69B C70B -4.8(3) . . . . ?
C29B C28B C69B C49B 12.3(3) . . . . ?
C27B C28B C69B C49B 154.9(2) . . . . ?
C29B C28B C69B C70B -138.3(2) . . . . ?
C27B C28B C69B C70B 4.3(3) . . . . ?
C44B C43B C70B C24B 12.4(3) . . . . ?
C42B C43B C70B C24B 155.3(2) . . . . ?
C44B C43B C70B C69B -138.1(2) . . . . ?
C42B C43B C70B C69B 4.8(3) . . . . ?
C23B C24B C70B C43B -12.1(3) . . . . ?
C25B C24B C70B C43B -155.1(2) . . . . ?
C23B C24B C70B C69B 138.6(2) . . . . ?
C25B C24B C70B C69B -4.4(3) . . . . ?
C49B C69B C70B C43B 0.0(3) . . . . ?
C28B C69B C70B C43B 150.0(2) . . . . ?
C49B C69B C70B C24B -150.1(2) . . . . ?
C28B C69B C70B C24B -0.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        70.76
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_TTN3_C70
_database_code_depnum_ccdc_archive 'CCDC 1492714'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(TTN3)(C70)
;
_chemical_name_common            (TTN3)(C70)
_chemical_melting_point          568,decomposed
_chemical_formula_moiety         'C84 H12 S6'
_chemical_formula_sum            'C84 H12 S6'
_chemical_formula_weight         1213.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1350 0.1380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.1580(9)
_cell_length_b                   12.6980(9)
_cell_length_c                   19.1600(13)
_cell_angle_alpha                93.18
_cell_angle_beta                 99.488(12)
_cell_angle_gamma                104.98
_cell_volume                     2342.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    77(1)
_cell_measurement_reflns_used    10169
_cell_measurement_theta_min      1.14
_cell_measurement_theta_max      29.80

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystal was obtained by evaporation of the mixed solution
of TTN3 and C70 in chlorobenzene
;

_diffrn_ambient_temperature      77(1)
_diffrn_radiation_wavelength     0.95382
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '3W1A station in IHEP,Beijing, China'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10169
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         29.80
_reflns_number_total             10169
_reflns_number_gt                9662
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1605P)²+1.8884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10169
_refine_ls_number_parameters     816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.2102
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7982(2) 0.56373(19) 0.18298(13) 0.0182(5) Uani 1 1 d . . .
C2A C 0.8735(2) 0.45047(19) 0.09223(13) 0.0171(5) Uani 1 1 d . . .
C3A C 0.7262(3) 0.55871(19) 0.11484(14) 0.0187(5) Uani 1 1 d . . .
C4A C 0.7680(3) 0.49426(19) 0.06369(13) 0.0185(5) Uani 1 1 d . . .
C5A C 0.4800(3) 0.5305(2) 0.02390(13) 0.0191(5) Uani 1 1 d . . .
C6A C 0.7770(3) 0.61927(19) 0.25001(14) 0.0197(5) Uani 1 1 d . . .
H6A1 H 0.8135 0.6971 0.2510 0.030 Uiso 1 1 calc R . .
H6A2 H 0.8243 0.5940 0.2906 0.030 Uiso 1 1 calc R . .
H6A3 H 0.6797 0.6021 0.2512 0.030 Uiso 1 1 calc R . .
C7A C 0.9395(3) 0.3776(2) 0.05507(14) 0.0227(5) Uani 1 1 d . . .
H7A1 H 0.9083 0.3043 0.0676 0.034 Uiso 1 1 calc R . .
H7A2 H 1.0384 0.4035 0.0691 0.034 Uiso 1 1 calc R . .
H7A3 H 0.9141 0.3779 0.0046 0.034 Uiso 1 1 calc R . .
S1A S 0.92251(6) 0.49249(5) 0.18276(3) 0.01866(18) Uani 1 1 d . . .
S2A S 0.59691(7) 0.62678(5) 0.09143(3) 0.02101(18) Uani 1 1 d . . .
S3A S 0.69381(6) 0.47500(5) -0.02764(3) 0.02004(18) Uani 1 1 d . . .
C1B C 0.8732(3) 0.71724(19) 0.48380(13) 0.0176(5) Uani 1 1 d . . .
C2B C 0.9277(2) 0.57473(19) 0.56194(13) 0.0176(5) Uani 1 1 d . . .
C3B C 0.7618(2) 0.62736(18) 0.48086(12) 0.0154(5) Uani 1 1 d . . .
C4B C 0.4849(2) 0.53826(18) 0.47880(12) 0.0162(5) Uani 1 1 d . . .
C5B C 0.2066(2) 0.45363(18) 0.47464(12) 0.0158(5) Uani 1 1 d . . .
C6B C 0.8773(3) 0.8198(2) 0.44731(14) 0.0223(5) Uani 1 1 d . . .
H6B1 H 0.8755 0.8041 0.3975 0.033 Uiso 1 1 calc R . .
H6B2 H 0.9608 0.8754 0.4678 0.033 Uiso 1 1 calc R . .
H6B3 H 0.7983 0.8452 0.4534 0.033 Uiso 1 1 calc R . .
C7B C 0.9961(3) 0.5133(2) 0.61487(14) 0.0224(5) Uani 1 1 d . . .
H7B1 H 0.9268 0.4549 0.6282 0.034 Uiso 1 1 calc R . .
H7B2 H 1.0453 0.5623 0.6563 0.034 Uiso 1 1 calc R . .
H7B3 H 1.0600 0.4834 0.5940 0.034 Uiso 1 1 calc R . .
S1B S 1.01730(6) 0.70057(5) 0.53963(3) 0.01887(18) Uani 1 1 d . . .
S2B S 0.59865(6) 0.61074(5) 0.42618(3) 0.01715(17) Uani 1 1 d . . .
S3B S 0.32982(6) 0.57875(4) 0.46891(3) 0.01741(17) Uani 1 1 d . . .
C1C C 0.5448(3) 0.9678(2) 0.10791(15) 0.0245(5) Uani 1 1 d . . .
C2C C 0.4780(3) 0.8556(2) 0.11896(15) 0.0252(6) Uani 1 1 d . . .
C3C C 0.5458(3) 0.8317(2) 0.18656(15) 0.0253(6) Uani 1 1 d . . .
C4C C 0.6544(3) 0.9293(2) 0.21685(16) 0.0242(6) Uani 1 1 d . . .
C5C C 0.6544(3) 1.0131(2) 0.16825(15) 0.0234(5) Uani 1 1 d . . .
C6C C 0.3354(3) 0.8140(2) 0.09732(14) 0.0243(6) Uani 1 1 d . . .
C7C C 0.2540(3) 0.8826(2) 0.06397(13) 0.0240(6) Uani 1 1 d . . .
C8C C 0.1238(3) 0.8592(2) 0.08832(13) 0.0222(5) Uani 1 1 d . . .
C9C C 0.1239(3) 0.7749(2) 0.13737(15) 0.0237(6) Uani 1 1 d . . .
C10C C 0.2544(3) 0.7463(2) 0.14220(15) 0.0239(6) Uani 1 1 d . . .
C11C C 0.4690(3) 0.7661(2) 0.22942(16) 0.0255(6) Uani 1 1 d . . .
C12C C 0.3192(3) 0.72227(19) 0.20723(16) 0.0251(6) Uani 1 1 d . . .
C13C C 0.2571(3) 0.72614(19) 0.26956(15) 0.0259(6) Uani 1 1 d . . .
C14C C 0.3672(3) 0.7726(2) 0.33074(15) 0.0258(6) Uani 1 1 d . . .
C15C C 0.4978(3) 0.7969(2) 0.30612(15) 0.0246(6) Uani 1 1 d . . .
C16C C 0.6819(3) 0.9587(2) 0.28954(15) 0.0225(5) Uani 1 1 d . . .
C17C C 0.6022(3) 0.8915(2) 0.33534(15) 0.0245(6) Uani 1 1 d . . .
C18C C 0.5801(3) 0.9652(2) 0.38978(14) 0.0235(6) Uani 1 1 d . . .
C19C C 0.6487(3) 1.0772(2) 0.37850(14) 0.0227(6) Uani 1 1 d . . .
C20C C 0.7104(2) 1.0732(2) 0.31712(15) 0.0229(6) Uani 1 1 d . . .
C21C C 0.1312(3) 0.7545(2) 0.26420(15) 0.0240(6) Uani 1 1 d . . .
C22C C 0.0651(3) 0.7795(2) 0.19658(15) 0.0228(6) Uani 1 1 d . . .
C23C C 0.0019(2) 0.8670(2) 0.21016(14) 0.0213(5) Uani 1 1 d . . .
C24C C 0.0304(2) 0.8975(2) 0.28576(14) 0.0218(5) Uani 1 1 d . . .
C25C C 0.1111(3) 0.8287(2) 0.31884(15) 0.0231(6) Uani 1 1 d . . .
C26C C 0.3459(3) 0.8437(2) 0.38339(14) 0.0244(6) Uani 1 1 d . . .
C27C C 0.2162(3) 0.8722(2) 0.37766(14) 0.0240(6) Uani 1 1 d . . .
C28C C 0.2439(3) 0.9861(2) 0.40450(13) 0.0223(5) Uani 1 1 d . . .
C29C C 0.3913(3) 1.0292(2) 0.42611(13) 0.0224(5) Uani 1 1 d . . .
C30C C 0.4555(3) 0.9417(2) 0.41295(13) 0.0242(6) Uani 1 1 d . . .
C31C C 0.2967(3) 1.1826(2) 0.05544(14) 0.0246(6) Uani 1 1 d . . .
C32C C 0.2352(3) 1.0648(2) 0.04341(13) 0.0227(5) Uani 1 1 d . . .
C33C C 0.1070(3) 1.0408(2) 0.06810(13) 0.0219(5) Uani 1 1 d . . .
C34C C 0.0868(3) 1.1436(2) 0.09565(14) 0.0237(6) Uani 1 1 d . . .
C35C C 0.2042(3) 1.2323(2) 0.08707(14) 0.0254(6) Uani 1 1 d . . .
C36C C 0.4167(3) 1.3106(2) 0.37150(15) 0.0247(6) Uani 1 1 d . . .
C37C C 0.3729(3) 1.2115(2) 0.40585(13) 0.0227(5) Uani 1 1 d . . .
C38C C 0.2254(3) 1.1689(2) 0.38368(14) 0.0224(5) Uani 1 1 d . . .
C39C C 0.1770(3) 1.2412(2) 0.33561(15) 0.0241(5) Uani 1 1 d . . .
C40C C 0.2955(3) 1.3302(2) 0.32808(16) 0.0245(6) Uani 1 1 d . . .
C41C C 0.1938(3) 1.3254(2) 0.20158(16) 0.0250(6) Uani 1 1 d . . .
C42C C 0.3042(3) 1.3719(2) 0.26287(17) 0.0271(6) Uani 1 1 d . . .
C43C C 0.4353(3) 1.3958(2) 0.23816(17) 0.0271(6) Uani 1 1 d . . .
C44C C 0.4076(3) 1.3645(2) 0.16148(17) 0.0280(6) Uani 1 1 d . . .
C45C C 0.2572(3) 1.3212(2) 0.13950(16) 0.0254(6) Uani 1 1 d . . .
C46C C 0.0799(3) 1.2403(2) 0.20916(15) 0.0226(5) Uani 1 1 d . . .
C47C C 0.0718(3) 1.1972(2) 0.27716(15) 0.0229(5) Uani 1 1 d . . .
C48C C 0.0117(2) 1.0796(2) 0.26485(14) 0.0204(5) Uani 1 1 d . . .
C49C C -0.0172(2) 1.0488(2) 0.18940(14) 0.0204(5) Uani 1 1 d . . .
C50C C 0.0259(2) 1.1480(2) 0.15485(15) 0.0220(5) Uani 1 1 d . . .
C51C C 0.5418(3) 1.3335(2) 0.34813(15) 0.0247(6) Uani 1 1 d . . .
C52C C 0.6289(3) 1.2587(2) 0.35753(15) 0.0244(6) Uani 1 1 d . . .
C53C C 0.6908(2) 1.2546(2) 0.29615(15) 0.0230(6) Uani 1 1 d . . .
C54C C 0.6425(3) 1.3266(2) 0.24796(16) 0.0264(6) Uani 1 1 d . . .
C55C C 0.5517(3) 1.3766(2) 0.27993(17) 0.0270(6) Uani 1 1 d . . .
C56C C 0.4393(3) 1.2246(2) 0.07665(15) 0.0264(6) Uani 1 1 d . . .
C57C C 0.5262(3) 1.1489(2) 0.08667(15) 0.0242(6) Uani 1 1 d . . .
C58C C 0.6344(3) 1.1950(2) 0.14703(16) 0.0253(6) Uani 1 1 d . . .
C59C C 0.6151(3) 1.2969(2) 0.17472(16) 0.0262(6) Uani 1 1 d . . .
C60C C 0.4950(3) 1.3170(2) 0.13086(16) 0.0267(6) Uani 1 1 d . . .
C61C C -0.0078(2) 0.9459(2) 0.16107(14) 0.0214(5) Uani 1 1 d . . .
C62C C 0.0558(3) 0.9415(2) 0.09815(13) 0.0216(5) Uani 1 1 d . . .
C63C C 0.3183(3) 0.9903(2) 0.04830(13) 0.0224(5) Uani 1 1 d . . .
C64C C 0.4703(3) 1.0341(2) 0.07116(14) 0.0240(5) Uani 1 1 d . . .
C65C C 0.6905(3) 1.1263(2) 0.19315(16) 0.0240(6) Uani 1 1 d . . .
C66C C 0.7197(2) 1.1570(2) 0.27050(15) 0.0225(5) Uani 1 1 d . . .
C67C C 0.5932(3) 1.1654(2) 0.39549(13) 0.0219(5) Uani 1 1 d . . .
C68C C 0.4602(3) 1.1407(2) 0.42028(13) 0.0224(5) Uani 1 1 d . . .
C69C C 0.1606(3) 1.0540(2) 0.37584(13) 0.0214(5) Uani 1 1 d . . .
C70C C 0.0488(3) 1.0077(2) 0.31389(14) 0.0209(5) Uani 1 1 d . . .


_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
C1A C3A 1.377(3) . ?
C1A C6A 1.504(4) . ?
C1A S1A 1.733(3) . ?
C2A C4A 1.381(3) . ?
C2A C7A 1.489(4) . ?
C2A S1A 1.737(3) . ?
C3A C4A 1.428(4) . ?
C3A S2A 1.763(3) . ?
C4A S3A 1.764(2) . ?
C5A C5A 1.346(6) 2_665 ?
C5A S3A 1.762(3) 2_665 ?
C5A S2A 1.774(3) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
S3A C5A 1.762(3) 2_665 ?
C1B C3B 1.375(3) . ?
C1B C6B 1.506(3) . ?
C1B S1B 1.733(2) . ?
C2B C5B 1.373(3) 2_666 ?
C2B C7B 1.502(3) . ?
C2B S1B 1.737(2) . ?
C3B C5B 1.437(3) 2_666 ?
C3B S2B 1.764(2) . ?
C4B C4B 1.363(4) 2_666 ?
C4B S3B 1.764(3) . ?
C4B S2B 1.771(2) . ?
C5B C2B 1.373(3) 2_666 ?
C5B C3B 1.437(3) 2_666 ?
C5B S3B 1.772(2) . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C1C C64C 1.414(4) . ?
C1C C5C 1.441(4) . ?
C1C C2C 1.454(4) . ?
C2C C6C 1.389(4) . ?
C2C C3C 1.450(4) . ?
C3C C11C 1.389(4) . ?
C3C C4C 1.446(4) . ?
C4C C16C 1.385(4) . ?
C4C C5C 1.452(4) . ?
C5C C65C 1.422(4) . ?
C6C C10C 1.451(4) . ?
C6C C7C 1.453(4) . ?
C7C C63C 1.427(4) . ?
C7C C8C 1.439(4) . ?
C8C C62C 1.415(4) . ?
C8C C9C 1.463(4) . ?
C9C C22C 1.371(4) . ?
C9C C10C 1.453(4) . ?
C10C C12C 1.398(4) . ?
C11C C12C 1.459(4) . ?
C11C C15C 1.461(4) . ?
C12C C13C 1.444(4) . ?
C13C C21C 1.406(4) . ?
C13C C14C 1.457(4) . ?
C14C C26C 1.397(4) . ?
C14C C15C 1.446(4) . ?
C15C C17C 1.397(4) . ?
C16C C17C 1.454(4) . ?
C16C C20C 1.456(4) . ?
C17C C18C 1.447(4) . ?
C18C C30C 1.376(4) . ?
C18C C19C 1.457(4) . ?
C19C C67C 1.423(4) . ?
C19C C20C 1.425(4) . ?
C20C C66C 1.422(4) . ?
C21C C25C 1.444(4) . ?
C21C C22C 1.449(4) . ?
C22C C23C 1.451(4) . ?
C23C C61C 1.423(3) . ?
C23C C24C 1.440(4) . ?
C24C C70C 1.425(4) . ?
C24C C25C 1.448(4) . ?
C25C C27C 1.394(4) . ?
C26C C27C 1.444(4) . ?
C26C C30C 1.451(4) . ?
C27C C28C 1.447(4) . ?
C28C C69C 1.427(4) . ?
C28C C29C 1.435(4) . ?
C29C C68C 1.428(4) . ?
C29C C30C 1.456(4) . ?
C31C C56C 1.389(4) . ?
C31C C35C 1.450(4) . ?
C31C C32C 1.453(4) . ?
C32C C63C 1.418(4) . ?
C32C C33C 1.424(4) . ?
C33C C62C 1.426(4) . ?
C33C C34C 1.456(4) . ?
C34C C50C 1.384(4) . ?
C34C C35C 1.452(4) . ?
C35C C45C 1.398(4) . ?
C36C C51C 1.383(4) . ?
C36C C40C 1.454(4) . ?
C36C C37C 1.454(4) . ?
C37C C68C 1.425(4) . ?
C37C C38C 1.437(4) . ?
C38C C69C 1.424(4) . ?
C38C C39C 1.453(4) . ?
C39C C47C 1.392(4) . ?
C39C C40C 1.456(4) . ?
C40C C42C 1.391(4) . ?
C41C C46C 1.398(4) . ?
C41C C45C 1.448(4) . ?
C41C C42C 1.460(4) . ?
C42C C43C 1.451(4) . ?
C43C C55C 1.399(4) . ?
C43C C44C 1.462(4) . ?
C44C C60C 1.380(5) . ?
C44C C45C 1.463(4) . ?
C46C C47C 1.448(4) . ?
C46C C50C 1.449(4) . ?
C47C C48C 1.449(4) . ?
C48C C70C 1.420(4) . ?
C48C C49C 1.438(4) . ?
C49C C61C 1.419(4) . ?
C49C C50C 1.456(3) . ?
C51C C55C 1.453(4) . ?
C51C C52C 1.455(4) . ?
C52C C67C 1.423(4) . ?
C52C C53C 1.426(4) . ?
C53C C66C 1.425(4) . ?
C53C C54C 1.451(4) . ?
C54C C59C 1.395(4) . ?
C54C C55C 1.440(5) . ?
C56C C60C 1.450(4) . ?
C56C C57C 1.464(4) . ?
C57C C64C 1.415(4) . ?
C57C C58C 1.436(4) . ?
C58C C65C 1.430(4) . ?
C58C C59C 1.444(4) . ?
C59C C60C 1.451(4) . ?
C61C C62C 1.463(4) . ?
C63C C64C 1.481(4) . ?
C65C C66C 1.472(4) . ?
C67C C68C 1.469(4) . ?
C69C C70C 1.476(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3A C1A C6A 127.8(2) . . ?
C3A C1A S1A 109.7(2) . . ?
C6A C1A S1A 122.44(18) . . ?
C4A C2A C7A 128.1(2) . . ?
C4A C2A S1A 109.4(2) . . ?
C7A C2A S1A 122.56(18) . . ?
C1A C3A C4A 113.5(2) . . ?
C1A C3A S2A 124.0(2) . . ?
C4A C3A S2A 122.49(18) . . ?
C2A C4A C3A 113.7(2) . . ?
C2A C4A S3A 123.3(2) . . ?
C3A C4A S3A 122.97(18) . . ?
C5A C5A S3A 124.6(3) 2_665 2_665 ?
C5A C5A S2A 123.8(3) 2_665 . ?
S3A C5A S2A 111.55(15) 2_665 . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1A S1A C2A 93.68(12) . . ?
C3A S2A C5A 101.02(12) . . ?
C5A S3A C4A 100.94(12) 2_665 . ?
C3B C1B C6B 127.9(2) . . ?
C3B C1B S1B 110.25(17) . . ?
C6B C1B S1B 121.83(18) . . ?
C5B C2B C7B 128.7(2) 2_666 . ?
C5B C2B S1B 109.77(17) 2_666 . ?
C7B C2B S1B 121.51(17) . . ?
C1B C3B C5B 112.9(2) . 2_666 ?
C1B C3B S2B 123.72(18) . . ?
C5B C3B S2B 123.31(17) 2_666 . ?
C4B C4B S3B 125.2(3) 2_666 . ?
C4B C4B S2B 123.7(3) 2_666 . ?
S3B C4B S2B 111.05(12) . . ?
C2B C5B C3B 113.7(2) 2_666 2_666 ?
C2B C5B S3B 123.61(17) 2_666 . ?
C3B C5B S3B 122.73(17) 2_666 . ?
C1B C6B H6B1 109.5 . . ?
C1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C2B C7B H7B1 109.5 . . ?
C2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C1B S1B C2B 93.35(11) . . ?
C3B S2B C4B 101.64(11) . . ?
C4B S3B C5B 101.49(11) . . ?
C64C C1C C5C 121.3(3) . . ?
C64C C1C C2C 121.8(3) . . ?
C5C C1C C2C 107.9(2) . . ?
C6C C2C C3C 120.0(3) . . ?
C6C C2C C1C 119.7(2) . . ?
C3C C2C C1C 108.4(2) . . ?
C11C C3C C4C 121.0(3) . . ?
C11C C3C C2C 120.2(3) . . ?
C4C C3C C2C 107.2(2) . . ?
C16C C4C C3C 119.8(3) . . ?
C16C C4C C5C 119.7(3) . . ?
C3C C4C C5C 108.7(2) . . ?
C65C C5C C1C 120.9(2) . . ?
C65C C5C C4C 121.8(3) . . ?
C1C C5C C4C 107.8(2) . . ?
C2C C6C C10C 120.1(2) . . ?
C2C C6C C7C 120.0(3) . . ?
C10C C6C C7C 108.2(3) . . ?
C63C C7C C8C 120.7(3) . . ?
C63C C7C C6C 121.4(3) . . ?
C8C C7C C6C 108.5(2) . . ?
C62C C8C C7C 121.6(2) . . ?
C62C C8C C9C 121.1(3) . . ?
C7C C8C C9C 107.7(2) . . ?
C22C C9C C10C 120.1(2) . . ?
C22C C9C C8C 119.8(3) . . ?
C10C C9C C8C 108.2(2) . . ?
C12C C10C C6C 120.3(3) . . ?
C12C C10C C9C 119.8(3) . . ?
C6C C10C C9C 107.5(2) . . ?
C3C C11C C12C 120.2(2) . . ?
C3C C11C C15C 119.4(2) . . ?
C12C C11C C15C 107.7(3) . . ?
C10C C12C C13C 120.3(3) . . ?
C10C C12C C11C 119.3(3) . . ?
C13C C12C C11C 107.9(2) . . ?
C21C C13C C12C 119.3(2) . . ?
C21C C13C C14C 119.3(3) . . ?
C12C C13C C14C 108.4(3) . . ?
C26C C14C C15C 119.9(2) . . ?
C26C C14C C13C 119.8(3) . . ?
C15C C14C C13C 107.9(3) . . ?
C17C C15C C14C 119.7(3) . . ?
C17C C15C C11C 119.7(3) . . ?
C14C C15C C11C 108.1(2) . . ?
C4C C16C C17C 120.1(2) . . ?
C4C C16C C20C 120.2(2) . . ?
C17C C16C C20C 108.2(3) . . ?
C15C C17C C18C 120.4(3) . . ?
C15C C17C C16C 120.1(3) . . ?
C18C C17C C16C 107.1(2) . . ?
C30C C18C C17C 119.6(2) . . ?
C30C C18C C19C 120.5(3) . . ?
C17C C18C C19C 108.4(2) . . ?
C67C C19C C20C 121.2(2) . . ?
C67C C19C C18C 120.9(3) . . ?
C20C C19C C18C 108.1(2) . . ?
C66C C20C C19C 121.6(3) . . ?
C66C C20C C16C 120.9(3) . . ?
C19C C20C C16C 108.2(2) . . ?
C13C C21C C25C 120.3(2) . . ?
C13C C21C C22C 119.9(3) . . ?
C25C C21C C22C 107.2(2) . . ?
C9C C22C C21C 120.6(3) . . ?
C9C C22C C23C 120.1(2) . . ?
C21C C22C C23C 108.3(2) . . ?
C61C C23C C24C 121.1(2) . . ?
C61C C23C C22C 121.4(3) . . ?
C24C C23C C22C 108.1(2) . . ?
C70C C24C C23C 121.1(2) . . ?
C70C C24C C25C 122.1(2) . . ?
C23C C24C C25C 107.6(3) . . ?
C27C C25C C21C 120.3(3) . . ?
C27C C25C C24C 119.8(2) . . ?
C21C C25C C24C 108.8(2) . . ?
C14C C26C C27C 120.7(2) . . ?
C14C C26C C30C 119.6(3) . . ?
C27C C26C C30C 107.2(2) . . ?
C25C C27C C26C 119.7(3) . . ?
C25C C27C C28C 119.4(2) . . ?
C26C C27C C28C 108.9(2) . . ?
C69C C28C C29C 120.7(2) . . ?
C69C C28C C27C 122.1(2) . . ?
C29C C28C C27C 107.7(3) . . ?
C68C C29C C28C 121.8(2) . . ?
C68C C29C C30C 121.0(3) . . ?
C28C C29C C30C 108.2(2) . . ?
C18C C30C C26C 120.7(3) . . ?
C18C C30C C29C 119.8(2) . . ?
C26C C30C C29C 108.0(2) . . ?
C56C C31C C35C 119.7(3) . . ?
C56C C31C C32C 120.1(3) . . ?
C35C C31C C32C 108.6(2) . . ?
C63C C32C C33C 121.0(2) . . ?
C63C C32C C31C 121.5(2) . . ?
C33C C32C C31C 108.0(2) . . ?
C32C C33C C62C 122.0(2) . . ?
C32C C33C C34C 108.2(2) . . ?
C62C C33C C34C 120.9(3) . . ?
C50C C34C C35C 120.1(3) . . ?
C50C C34C C33C 120.4(2) . . ?
C35C C34C C33C 108.4(3) . . ?
C45C C35C C31C 120.5(3) . . ?
C45C C35C C34C 119.8(3) . . ?
C31C C35C C34C 106.8(2) . . ?
C51C C36C C40C 120.1(3) . . ?
C51C C36C C37C 119.5(3) . . ?
C40C C36C C37C 108.8(2) . . ?
C68C C37C C38C 121.4(2) . . ?
C68C C37C C36C 121.5(3) . . ?
C38C C37C C36C 107.8(2) . . ?
C69C C38C C37C 121.2(2) . . ?
C69C C38C C39C 121.6(2) . . ?
C37C C38C C39C 108.1(2) . . ?
C47C C39C C38C 119.7(2) . . ?
C47C C39C C40C 119.8(3) . . ?
C38C C39C C40C 108.6(2) . . ?
C42C C40C C36C 120.5(3) . . ?
C42C C40C C39C 120.5(2) . . ?
C36C C40C C39C 106.7(2) . . ?
C46C C41C C45C 119.9(3) . . ?
C46C C41C C42C 119.7(3) . . ?
C45C C41C C42C 107.9(3) . . ?
C40C C42C C43C 119.6(3) . . ?
C40C C42C C41C 119.6(3) . . ?
C43C C42C C41C 107.9(3) . . ?
C55C C43C C42C 119.8(3) . . ?
C55C C43C C44C 118.8(3) . . ?
C42C C43C C44C 108.5(2) . . ?
C60C C44C C43C 120.5(3) . . ?
C60C C44C C45C 119.9(3) . . ?
C43C C44C C45C 107.0(3) . . ?
C35C C45C C41C 120.0(2) . . ?
C35C C45C C44C 119.2(3) . . ?
C41C C45C C44C 108.6(3) . . ?
C41C C46C C47C 120.4(2) . . ?
C41C C46C C50C 119.9(3) . . ?
C47C C46C C50C 107.0(2) . . ?
C39C C47C C46C 120.0(2) . . ?
C39C C47C C48C 119.6(2) . . ?
C46C C47C C48C 108.7(2) . . ?
C70C C48C C49C 121.3(2) . . ?
C70C C48C C47C 121.9(2) . . ?
C49C C48C C47C 108.1(2) . . ?
C61C C49C C48C 121.2(2) . . ?
C61C C49C C50C 121.8(3) . . ?
C48C C49C C50C 107.7(2) . . ?
C34C C50C C46C 120.3(2) . . ?
C34C C50C C49C 119.2(3) . . ?
C46C C50C C49C 108.5(2) . . ?
C36C C51C C55C 119.8(2) . . ?
C36C C51C C52C 120.3(3) . . ?
C55C C51C C52C 108.0(3) . . ?
C67C C52C C53C 121.3(3) . . ?
C67C C52C C51C 121.2(3) . . ?
C53C C52C C51C 108.3(2) . . ?
C66C C53C C52C 121.4(2) . . ?
C66C C53C C54C 121.6(3) . . ?
C52C C53C C54C 107.8(3) . . ?
C59C C54C C55C 120.1(3) . . ?
C59C C54C C53C 119.6(3) . . ?
C55C C54C C53C 108.9(3) . . ?
C43C C55C C54C 120.6(3) . . ?
C43C C55C C51C 120.2(3) . . ?
C54C C55C C51C 107.0(2) . . ?
C31C C56C C60C 120.0(3) . . ?
C31C C56C C57C 119.2(3) . . ?
C60C C56C C57C 108.7(2) . . ?
C64C C57C C58C 121.3(2) . . ?
C64C C57C C56C 121.9(2) . . ?
C58C C57C C56C 107.2(3) . . ?
C65C C58C C57C 121.0(3) . . ?
C65C C58C C59C 121.1(3) . . ?
C57C C58C C59C 108.5(2) . . ?
C54C C59C C58C 120.2(2) . . ?
C54C C59C C60C 119.7(3) . . ?
C58C C59C C60C 108.9(3) . . ?
C44C C60C C56C 120.6(3) . . ?
C44C C60C C59C 120.2(3) . . ?
C56C C60C C59C 106.7(3) . . ?
C49C C61C C23C 116.4(2) . . ?
C49C C61C C62C 118.6(2) . . ?
C23C C61C C62C 118.4(3) . . ?
C8C C62C C33C 115.7(3) . . ?
C8C C62C C61C 119.0(2) . . ?
C33C C62C C61C 118.8(2) . . ?
C32C C63C C7C 116.4(3) . . ?
C32C C63C C64C 118.7(2) . . ?
C7C C63C C64C 118.4(2) . . ?
C1C C64C C57C 116.6(2) . . ?
C1C C64C C63C 118.6(2) . . ?
C57C C64C C63C 118.3(3) . . ?
C5C C65C C58C 116.2(3) . . ?
C5C C65C C66C 118.2(2) . . ?
C58C C65C C66C 118.9(3) . . ?
C20C C66C C53C 115.9(3) . . ?
C20C C66C C65C 119.1(2) . . ?
C53C C66C C65C 118.3(2) . . ?
C52C C67C C19C 116.1(3) . . ?
C52C C67C C68C 118.5(2) . . ?
C19C C67C C68C 118.7(2) . . ?
C37C C68C C29C 115.9(2) . . ?
C37C C68C C67C 118.7(2) . . ?
C29C C68C C67C 118.8(3) . . ?
C38C C69C C28C 116.6(2) . . ?
C38C C69C C70C 118.3(2) . . ?
C28C C69C C70C 118.3(2) . . ?
C48C C70C C24C 116.4(2) . . ?
C48C C70C C69C 118.4(2) . . ?
C24C C70C C69C 118.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        29.80
_diffrn_measured_fraction_theta_full 0.890
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.151
####################################################################### 
# 
# 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_TTN2_C60
_database_code_depnum_ccdc_archive 'CCDC 1492715'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(TTN2)(C60)
;
_chemical_name_common            (TTN2)(C60)
_chemical_melting_point          '569, decomposed'
_chemical_formula_moiety         'C78 H16 O4 S4'
_chemical_formula_sum            'C78 H16 O4 S4'
_chemical_formula_weight         1145.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   14.7684(5)
_cell_length_b                   13.5962(4)
_cell_length_c                   22.7333(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.105(4)
_cell_angle_gamma                90.00
_cell_volume                     4445.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5097
_cell_measurement_theta_min      3.9920
_cell_measurement_theta_max      70.4170

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystal was obtained by evaporation of the mixed solution
of TTN2 and C60 in chlorobenzene
;
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9778
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         70.69
_reflns_number_total             4201
_reflns_number_gt                3795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0803P)²+28.7871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4201
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C -0.0888(2) 0.3159(3) 0.00088(16) 0.0165(7) Uani 1 1 d . . .
C2A C -0.1317(2) 0.3769(3) 0.03475(16) 0.0146(7) Uani 1 1 d . . .
C3A C -0.1781(2) 0.3379(3) 0.07635(16) 0.0165(7) Uani 1 1 d . . .
H3A H -0.2049 0.3804 0.1010 0.020 Uiso 1 1 calc R . .
C4A C -0.1850(2) 0.2375(3) 0.08166(16) 0.0155(7) Uani 1 1 d . . .
C5A C -0.1438(2) 0.1740(3) 0.04571(16) 0.0166(7) Uani 1 1 d . . .
C6A C -0.0938(2) 0.2133(3) 0.00657(16) 0.0160(7) Uani 1 1 d . . .
H6A H -0.0633 0.1713 -0.0162 0.019 Uiso 1 1 calc R . .
C7A C 0.0213(2) 0.4707(3) -0.01601(16) 0.0163(7) Uani 1 1 d . . .
C8A C -0.1208(4) 0.0090(3) 0.0173(2) 0.0310(10) Uani 1 1 d . . .
H8A1 H -0.1435 0.0266 -0.0253 0.046 Uiso 1 1 calc R . .
H8A2 H -0.1415 -0.0577 0.0241 0.046 Uiso 1 1 calc R . .
H8A3 H -0.0527 0.0115 0.0278 0.046 Uiso 1 1 calc R . .
C9A C -0.2610(3) 0.2500(3) 0.16304(18) 0.0238(8) Uani 1 1 d . . .
H9A1 H -0.2083 0.2851 0.1883 0.036 Uiso 1 1 calc R . .
H9A2 H -0.2903 0.2083 0.1886 0.036 Uiso 1 1 calc R . .
H9A3 H -0.3065 0.2977 0.1416 0.036 Uiso 1 1 calc R . .
O1A O -0.2290(2) 0.1902(2) 0.12030(12) 0.0218(6) Uani 1 1 d . . .
O2A O -0.1567(2) 0.0764(2) 0.05404(13) 0.0221(6) Uani 1 1 d . . .
S1A S -0.03007(6) 0.36385(7) -0.05320(4) 0.0173(2) Uani 1 1 d . . .
S2A S 0.13580(6) 0.49349(6) -0.02356(4) 0.0157(2) Uani 1 1 d . . .
C1B C 0.0148(3) 0.2030(4) 0.2515(2) 0.0293(10) Uani 1 1 d . . .
C2B C 0.0386(3) 0.1167(3) 0.2200(2) 0.0283(9) Uani 1 1 d . . .
C3B C 0.0445(3) 0.1476(3) 0.16003(19) 0.0272(9) Uani 1 1 d . . .
C4B C 0.0249(3) 0.2516(3) 0.15421(18) 0.0247(9) Uani 1 1 d . . .
C5B C 0.0066(3) 0.2863(4) 0.2110(2) 0.0302(10) Uani 1 1 d . . .
C6B C 0.0536(3) 0.2154(4) 0.3125(2) 0.0307(10) Uani 1 1 d . . .
C7B C 0.1174(3) 0.1431(4) 0.34476(19) 0.0293(10) Uani 1 1 d . . .
C8B C 0.1900(3) 0.1947(4) 0.38815(17) 0.0274(9) Uani 1 1 d . . .
C9B C 0.1703(3) 0.2986(4) 0.38277(18) 0.0277(9) Uani 1 1 d . . .
C10B C 0.0858(3) 0.3123(4) 0.3357(2) 0.0327(11) Uani 1 1 d . . .
C11B C 0.1006(3) 0.0477(3) 0.2515(2) 0.0307(10) Uani 1 1 d . . .
C12B C 0.1407(3) 0.0609(3) 0.3148(2) 0.0305(10) Uani 1 1 d . . .
C13B C 0.2363(3) 0.0266(3) 0.3270(2) 0.0303(10) Uani 1 1 d . . .
C14B C 0.2549(4) -0.0083(3) 0.2701(2) 0.0318(10) Uani 1 1 d . . .
C15B C 0.1704(3) 0.0046(3) 0.2238(2) 0.0315(10) Uani 1 1 d . . .
C16B C 0.0370(3) 0.3781(4) 0.2324(2) 0.0304(10) Uani 1 1 d . . .
C17B C 0.0782(3) 0.3911(4) 0.2972(2) 0.0324(10) Uani 1 1 d . . .
C18B C 0.1534(3) 0.4615(3) 0.3026(2) 0.0313(10) Uani 1 1 d . . .
C19B C 0.1591(3) 0.4918(3) 0.2428(2) 0.0323(11) Uani 1 1 d . . .
C20B C 0.0871(3) 0.4405(3) 0.1993(2) 0.0290(10) Uani 1 1 d . . .
C21B C 0.1621(3) 0.1691(3) 0.09982(17) 0.0252(9) Uani 1 1 d . . .
C22B C 0.1438(3) 0.2691(3) 0.09430(17) 0.0253(9) Uani 1 1 d . . .
C23B C 0.1112(3) 0.1064(3) 0.13345(19) 0.0276(9) Uani 1 1 d . . .
C24B C 0.1762(3) 0.0336(3) 0.1658(2) 0.0296(10) Uani 1 1 d . . .
C25B C 0.3048(3) 0.0757(3) 0.36817(19) 0.0270(9) Uani 1 1 d . . .
C26B C 0.2807(3) 0.1614(3) 0.39926(17) 0.0256(9) Uani 1 1 d . . .
C27B C 0.2428(3) 0.3655(3) 0.38808(18) 0.0271(9) Uani 1 1 d . . .
C28B C 0.2347(3) 0.4496(3) 0.3475(2) 0.0299(10) Uani 1 1 d . . .
C29B C 0.1048(3) 0.4076(3) 0.1455(2) 0.0273(9) Uani 1 1 d . . .
C30B C 0.0729(3) 0.3118(3) 0.12225(17) 0.0243(9) Uani 1 1 d . . .


_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
C1A C2A 1.380(5) . ?
C1A C6A 1.404(5) . ?
C1A S1A 1.781(4) . ?
C2A C3A 1.392(5) . ?
C2A S2A 1.780(4) 5_565 ?
C3A C4A 1.375(5) . ?
C4A O1A 1.367(4) . ?
C4A C5A 1.417(5) . ?
C5A O2A 1.360(5) . ?
C5A C6A 1.386(5) . ?
C7A C7A 1.330(8) 5_565 ?
C7A S1A 1.763(4) . ?
C7A S2A 1.765(4) . ?
C8A O2A 1.420(5) . ?
C9A O1A 1.427(5) . ?
S2A C2A 1.780(4) 5_565 ?
C1B C6B 1.386(6) . ?
C1B C5B 1.446(7) . ?
C1B C2B 1.457(7) . ?
C2B C11B 1.390(7) . ?
C2B C3B 1.449(6) . ?
C3B C23B 1.385(7) . ?
C3B C4B 1.443(6) . ?
C4B C30B 1.390(6) . ?
C4B C5B 1.457(6) . ?
C5B C16B 1.378(7) . ?
C6B C7B 1.442(7) . ?
C6B C10B 1.458(7) . ?
C7B C12B 1.392(7) . ?
C7B C8B 1.461(6) . ?
C8B C26B 1.382(6) . ?
C8B C9B 1.442(7) . ?
C9B C27B 1.390(7) . ?
C9B C10B 1.461(6) . ?
C10B C17B 1.372(7) . ?
C11B C12B 1.439(6) . ?
C11B C15B 1.448(7) . ?
C12B C13B 1.452(7) . ?
C13B C25B 1.385(6) . ?
C13B C14B 1.461(7) . ?
C14B C19B 1.385(7) 7 ?
C14B C15B 1.449(6) . ?
C15B C24B 1.397(7) . ?
C16B C20B 1.444(7) . ?
C16B C17B 1.471(6) . ?
C17B C18B 1.450(7) . ?
C18B C28B 1.398(6) . ?
C18B C19B 1.439(7) . ?
C19B C14B 1.385(7) 7 ?
C19B C20B 1.456(6) . ?
C20B C29B 1.381(7) . ?
C21B C22B 1.386(6) . ?
C21B C27B 1.446(6) 7 ?
C21B C23B 1.462(6) . ?
C22B C26B 1.444(6) 7 ?
C22B C30B 1.463(6) . ?
C23B C24B 1.457(6) . ?
C24B C28B 1.433(7) 7 ?
C25B C26B 1.448(6) . ?
C25B C29B 1.455(6) 7 ?
C26B C22B 1.444(6) 7 ?
C27B C21B 1.446(6) 7 ?
C27B C28B 1.458(6) . ?
C28B C24B 1.433(7) 7 ?
C29B C30B 1.445(6) . ?
C29B C25B 1.455(6) 7 ?

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
C2A C1A C6A 120.3(3) . . ?
C2A C1A S1A 121.5(3) . . ?
C6A C1A S1A 118.1(3) . . ?
C1A C2A C3A 120.6(3) . . ?
C1A C2A S2A 121.3(3) . 5_565 ?
C3A C2A S2A 117.9(3) . 5_565 ?
C4A C3A C2A 119.6(3) . . ?
O1A C4A C3A 125.4(3) . . ?
O1A C4A C5A 114.3(3) . . ?
C3A C4A C5A 120.3(3) . . ?
O2A C5A C6A 125.3(3) . . ?
O2A C5A C4A 115.0(3) . . ?
C6A C5A C4A 119.7(3) . . ?
C5A C6A C1A 119.3(3) . . ?
C7A C7A S1A 123.4(4) 5_565 . ?
C7A C7A S2A 122.0(4) 5_565 . ?
S1A C7A S2A 114.6(2) . . ?
C4A O1A C9A 116.6(3) . . ?
C5A O2A C8A 117.7(3) . . ?
C7A S1A C1A 101.22(17) . . ?
C7A S2A C2A 100.72(17) . 5_565 ?
C6B C1B C5B 119.8(5) . . ?
C6B C1B C2B 119.9(4) . . ?
C5B C1B C2B 108.3(4) . . ?
C11B C2B C3B 120.4(4) . . ?
C11B C2B C1B 119.7(4) . . ?
C3B C2B C1B 107.5(4) . . ?
C23B C3B C4B 120.3(4) . . ?
C23B C3B C2B 119.6(4) . . ?
C4B C3B C2B 108.4(4) . . ?
C30B C4B C3B 120.6(4) . . ?
C30B C4B C5B 119.5(4) . . ?
C3B C4B C5B 108.1(4) . . ?
C16B C5B C1B 120.8(4) . . ?
C16B C5B C4B 119.6(4) . . ?
C1B C5B C4B 107.7(4) . . ?
C1B C6B C7B 120.0(4) . . ?
C1B C6B C10B 120.0(4) . . ?
C7B C6B C10B 108.1(4) . . ?
C12B C7B C6B 120.3(4) . . ?
C12B C7B C8B 119.4(4) . . ?
C6B C7B C8B 108.1(4) . . ?
C26B C8B C9B 120.3(4) . . ?
C26B C8B C7B 119.9(4) . . ?
C9B C8B C7B 108.1(4) . . ?
C27B C9B C8B 119.9(4) . . ?
C27B C9B C10B 119.6(4) . . ?
C8B C9B C10B 108.0(4) . . ?
C17B C10B C6B 120.1(4) . . ?
C17B C10B C9B 120.0(5) . . ?
C6B C10B C9B 107.7(4) . . ?
C2B C11B C12B 120.2(4) . . ?
C2B C11B C15B 120.0(4) . . ?
C12B C11B C15B 108.2(4) . . ?
C7B C12B C11B 119.9(4) . . ?
C7B C12B C13B 120.2(4) . . ?
C11B C12B C13B 108.3(4) . . ?
C25B C13B C12B 120.3(4) . . ?
C25B C13B C14B 120.0(4) . . ?
C12B C13B C14B 107.8(4) . . ?
C19B C14B C15B 120.4(4) 7 . ?
C19B C14B C13B 120.1(4) 7 . ?
C15B C14B C13B 107.5(4) . . ?
C24B C15B C11B 119.8(4) . . ?
C24B C15B C14B 119.5(5) . . ?
C11B C15B C14B 108.3(4) . . ?
C5B C16B C20B 120.9(4) . . ?
C5B C16B C17B 119.3(4) . . ?
C20B C16B C17B 107.9(4) . . ?
C10B C17B C18B 120.8(4) . . ?
C10B C17B C16B 120.1(5) . . ?
C18B C17B C16B 107.4(4) . . ?
C28B C18B C19B 119.8(5) . . ?
C28B C18B C17B 120.0(4) . . ?
C19B C18B C17B 108.4(4) . . ?
C14B C19B C18B 120.0(4) 7 . ?
C14B C19B C20B 119.8(4) 7 . ?
C18B C19B C20B 108.3(4) . . ?
C29B C20B C16B 119.5(4) . . ?
C29B C20B C19B 120.1(4) . . ?
C16B C20B C19B 108.0(4) . . ?
C22B C21B C27B 119.8(4) . 7 ?
C22B C21B C23B 120.4(4) . . ?
C27B C21B C23B 107.6(4) 7 . ?
C21B C22B C26B 120.2(4) . 7 ?
C21B C22B C30B 119.6(4) . . ?
C26B C22B C30B 108.0(4) 7 . ?
C3B C23B C24B 120.5(4) . . ?
C3B C23B C21B 119.6(4) . . ?
C24B C23B C21B 107.6(4) . . ?
C15B C24B C28B 120.0(4) . 7 ?
C15B C24B C23B 119.6(4) . . ?
C28B C24B C23B 108.5(4) 7 . ?
C13B C25B C26B 119.6(4) . . ?
C13B C25B C29B 119.7(4) . 7 ?
C26B C25B C29B 108.6(4) . 7 ?
C8B C26B C22B 119.9(4) . 7 ?
C8B C26B C25B 120.7(4) . . ?
C22B C26B C25B 107.8(4) 7 . ?
C9B C27B C21B 119.9(4) . 7 ?
C9B C27B C28B 120.5(4) . . ?
C21B C27B C28B 108.2(4) 7 . ?
C18B C28B C24B 120.4(4) . 7 ?
C18B C28B C27B 119.2(4) . . ?
C24B C28B C27B 108.1(4) 7 . ?
C20B C29B C30B 120.3(4) . . ?
C20B C29B C25B 120.4(4) . 7 ?
C30B C29B C25B 107.5(4) . 7 ?
C4B C30B C29B 120.1(4) . . ?
C4B C30B C22B 119.6(4) . . ?
C29B C30B C22B 108.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        70.69
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_TTN6_C60
_database_code_depnum_ccdc_archive 'CCDC 1492716'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(TTN6)(C60)
;
_chemical_name_common            (TTN6)(C60)
_chemical_melting_point          '573, decomposed'
_chemical_formula_moiety         'C88 H20 S10'
_chemical_formula_sum            'C44 H10 S5'
_chemical_formula_weight         1397.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.97(4)
_cell_length_b                   9.81(2)
_cell_length_c                   17.28(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.4(3)
_cell_angle_gamma                90.00
_cell_volume                     2729(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4159
_cell_measurement_theta_min      11.892
_cell_measurement_theta_max      68.905

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light black'
_exptl_crystal_size_max          0.3300
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.1600
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystal was obtained by evaporation of the mixed solution
of TTN6 and C60 in chlorobenzene
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8620
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.12
_diffrn_reflns_theta_max         71.15
_reflns_number_total             4291
_reflns_number_gt                3684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1583P)²+32.2592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     384
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3027
_refine_ls_wR_factor_gt          0.2869
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1589(4) 0.5524(7) 0.5762(5) 0.0160(14) Uani 1 1 d U . .
C2A C 0.1204(4) 0.4921(7) 0.4990(5) 0.0163(14) Uani 1 1 d U . .
C3A C 0.1578(4) 0.7949(8) 0.5010(5) 0.0173(14) Uani 1 1 d U . .
C4A C 0.1160(4) 0.7313(8) 0.4187(5) 0.0158(14) Uani 1 1 d U . .
C5A C 0.1234(4) 0.7997(8) 0.3546(5) 0.0202(16) Uani 1 1 d U . .
C6A C 0.1985(4) 0.9115(8) 0.4998(5) 0.0180(15) Uani 1 1 d U . .
C7A C 0.1519(4) 0.3155(8) 0.6556(5) 0.0174(15) Uani 1 1 d U . .
C8A C 0.1134(5) 0.2535(8) 0.5761(6) 0.0214(16) Uani 1 1 d U . .
C9A C 0.0655(5) 0.1377(8) 0.5667(6) 0.0251(17) Uani 1 1 d U . .
H9A H 0.0377 0.0970 0.5127 0.030 Uiso 1 1 calc R . .
C10A C 0.0592(5) 0.0836(9) 0.6361(6) 0.0302(19) Uani 1 1 d U . .
H10A H 0.0288 0.0041 0.6296 0.036 Uiso 1 1 calc R . .
C11A C 0.0974(5) 0.1458(9) 0.7158(6) 0.0260(17) Uani 1 1 d U . .
H11A H 0.0924 0.1087 0.7628 0.031 Uiso 1 1 calc R . .
C12A C 0.1432(4) 0.2634(8) 0.7257(5) 0.0204(16) Uani 1 1 d U . .
H12A H 0.1679 0.3072 0.7789 0.024 Uiso 1 1 calc R . .
C13A C 0.0893(6) 0.7648(9) 0.2611(6) 0.032(2) Uani 1 1 d U . .
H13A H 0.1122 0.6794 0.2548 0.048 Uiso 1 1 calc R . .
H13B H 0.1039 0.8349 0.2316 0.048 Uiso 1 1 calc R . .
H13C H 0.0299 0.7574 0.2368 0.048 Uiso 1 1 calc R . .
C14A C 0.2544(5) 0.9971(8) 0.5745(6) 0.0243(16) Uani 1 1 d U . .
H14A H 0.2342 0.9977 0.6175 0.036 Uiso 1 1 calc R . .
H14B H 0.2552 1.0885 0.5551 0.036 Uiso 1 1 calc R . .
H14C H 0.3095 0.9600 0.5989 0.036 Uiso 1 1 calc R . .
S1A S 0.15649(12) 0.72768(19) 0.59476(12) 0.0207(4) Uani 1 1 d U . .
S2A S 0.05875(11) 0.5787(2) 0.40263(12) 0.0204(4) Uani 1 1 d U . .
S3A S 0.21810(11) 0.45977(19) 0.67160(12) 0.0210(5) Uani 1 1 d U . .
S4A S 0.12434(11) 0.31594(19) 0.48544(13) 0.0206(5) Uani 1 1 d U . .
S5A S 0.18102(12) 0.9469(2) 0.39589(13) 0.0226(5) Uani 1 1 d U . .
C1B C 0.5823(5) 0.3643(8) 0.7111(5) 0.0207(15) Uani 1 1 d U . .
C2B C 0.5469(4) 0.4924(8) 0.7210(4) 0.0164(14) Uani 1 1 d U . .
C3B C 0.4570(4) 0.4796(8) 0.6800(5) 0.0171(14) Uani 1 1 d U . .
C4B C 0.4349(4) 0.3460(8) 0.6440(5) 0.0196(15) Uiso 1 1 d . . .
C5B C 0.5111(5) 0.2716(8) 0.6625(5) 0.0246(17) Uani 1 1 d U . .
C6B C 0.6512(5) 0.3633(9) 0.6963(5) 0.0239(17) Uani 1 1 d U . .
C7B C 0.6891(4) 0.4898(9) 0.6904(5) 0.0237(17) Uani 1 1 d U . .
C8B C 0.7186(5) 0.4747(10) 0.6238(6) 0.0300(19) Uani 1 1 d U . .
C9B C 0.6966(4) 0.3370(8) 0.5878(5) 0.0193(15) Uani 1 1 d U . .
C10B C 0.6568(5) 0.2704(8) 0.6335(5) 0.0218(16) Uani 1 1 d U . .
C11B C 0.5835(5) 0.6144(8) 0.7159(5) 0.0201(15) Uani 1 1 d U . .
C12B C 0.6565(5) 0.6131(9) 0.7008(5) 0.0224(16) Uani 1 1 d U . .
C13B C 0.6499(5) 0.7270(8) 0.6451(5) 0.0235(17) Uani 1 1 d U . .
C14B C 0.5747(5) 0.7956(8) 0.6263(5) 0.0255(17) Uani 1 1 d U . .
C15B C 0.5312(5) 0.7277(8) 0.6699(5) 0.0230(16) Uiso 1 1 d . . .
C16B C 0.4090(4) 0.5905(8) 0.6366(5) 0.0205(15) Uiso 1 1 d . . .
C17B C 0.3359(5) 0.5705(8) 0.5538(5) 0.0222(16) Uiso 1 1 d . . .
C18B C 0.3153(5) 0.4405(8) 0.5206(5) 0.0212(15) Uiso 1 1 d . . .
C19B C 0.3655(5) 0.3259(8) 0.5656(5) 0.0229(16) Uiso 1 1 d . . .
C20B C 0.3689(5) 0.2342(9) 0.5035(5) 0.0240(16) Uiso 1 1 d . . .
C21B C 0.4438(5) 0.1626(9) 0.5209(6) 0.0261(17) Uiso 1 1 d . . .
C22B C 0.5158(5) 0.1841(7) 0.6028(5) 0.0236(16) Uani 1 1 d U . .
C23B C 0.5894(5) 0.1815(8) 0.5890(5) 0.0220(16) Uani 1 1 d U . .
C24B C 0.5624(5) 0.1608(8) 0.4967(5) 0.0237(16) Uiso 1 1 d . . .
C25B C 0.6008(5) 0.2257(8) 0.4542(5) 0.0234(16) Uiso 1 1 d . . .
C26B C 0.6698(5) 0.3155(8) 0.5009(5) 0.0220(16) Uiso 1 1 d . . .
C27B C 0.7128(4) 0.5809(10) 0.5727(5) 0.0264(18) Uani 1 1 d U . .
C28B C 0.6787(4) 0.7094(8) 0.5830(5) 0.0205(16) Uani 1 1 d U . .
C29B C 0.5290(5) 0.8512(9) 0.5445(5) 0.0267(17) Uiso 1 1 d . . .
C30B C 0.4487(6) 0.7179(8) 0.6316(6) 0.0280(18) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.336(12) . ?
C1A S1A 1.754(8) . ?
C1A S3A 1.765(10) . ?
C2A S4A 1.750(8) . ?
C2A S2A 1.755(10) . ?
C3A C6A 1.362(11) . ?
C3A C4A 1.424(12) . ?
C3A S1A 1.758(9) . ?
C4A C5A 1.351(11) . ?
C4A S2A 1.768(8) . ?
C5A C13A 1.492(13) . ?
C5A S5A 1.734(9) . ?
C6A C14A 1.492(12) . ?
C6A S5A 1.716(10) . ?
C7A C8A 1.374(13) . ?
C7A C12A 1.386(11) . ?
C7A S3A 1.789(8) . ?
C8A C9A 1.390(11) . ?
C8A S4A 1.773(10) . ?
C9A C10A 1.361(13) . ?
C10A C11A 1.379(14) . ?
C11A C12A 1.383(12) . ?
C1B C6B 1.371(11) . ?
C1B C2B 1.453(11) . ?
C1B C5B 1.488(12) . ?
C2B C11B 1.387(11) . ?
C2B C3B 1.452(11) . ?
C3B C16B 1.384(11) . ?
C3B C4B 1.429(11) . ?
C4B C19B 1.389(12) . ?
C4B C5B 1.455(11) . ?
C5B C22B 1.374(12) . ?
C6B C7B 1.441(13) . ?
C6B C10B 1.454(12) . ?
C7B C12B 1.391(12) . ?
C7B C8B 1.473(12) . ?
C8B C27B 1.339(13) . ?
C8B C9B 1.466(13) . ?
C9B C26B 1.374(12) . ?
C9B C10B 1.437(11) . ?
C10B C23B 1.411(13) . ?
C11B C15B 1.445(12) . ?
C11B C12B 1.447(11) . ?
C12B C13B 1.445(12) . ?
C13B C28B 1.394(11) . ?
C13B C14B 1.412(12) . ?
C14B C29B 1.392(13) . ?
C14B C15B 1.465(12) . ?
C15B C30B 1.331(13) . ?
C16B C30B 1.461(12) . ?
C16B C17B 1.463(12) . ?
C17B C18B 1.380(12) . ?
C17B C26B 1.437(12) 3_666 ?
C18B C19B 1.435(11) . ?
C18B C27B 1.475(12) 3_666 ?
C19B C20B 1.421(12) . ?
C20B C21B 1.427(12) . ?
C20B C28B 1.461(13) 3_666 ?
C21B C29B 1.422(12) 3_666 ?
C21B C22B 1.448(13) . ?
C22B C23B 1.444(11) . ?
C23B C24B 1.461(12) . ?
C24B C25B 1.368(12) . ?
C24B C29B 1.476(12) 3_666 ?
C25B C26B 1.441(12) . ?
C25B C30B 1.456(13) 3_666 ?
C26B C17B 1.437(12) 3_666 ?
C27B C28B 1.447(13) . ?
C27B C18B 1.475(12) 3_666 ?
C28B C20B 1.461(13) 3_666 ?
C29B C21B 1.422(12) 3_666 ?
C29B C24B 1.476(12) 3_666 ?
C30B C25B 1.456(13) 3_666 ?

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
C2A C1A S1A 124.9(6) . . ?
C2A C1A S3A 122.3(6) . . ?
S1A C1A S3A 112.8(4) . . ?
C1A C2A S4A 122.5(6) . . ?
C1A C2A S2A 124.1(6) . . ?
S4A C2A S2A 113.4(4) . . ?
C6A C3A C4A 113.6(7) . . ?
C6A C3A S1A 123.8(6) . . ?
C4A C3A S1A 122.6(6) . . ?
C5A C4A C3A 113.6(8) . . ?
C5A C4A S2A 123.7(7) . . ?
C3A C4A S2A 122.6(6) . . ?
C4A C5A C13A 129.1(9) . . ?
C4A C5A S5A 109.6(7) . . ?
C13A C5A S5A 121.3(6) . . ?
C3A C6A C14A 128.2(7) . . ?
C3A C6A S5A 109.7(6) . . ?
C14A C6A S5A 122.1(6) . . ?
C8A C7A C12A 120.5(8) . . ?
C8A C7A S3A 120.6(6) . . ?
C12A C7A S3A 118.8(6) . . ?
C7A C8A C9A 119.3(8) . . ?
C7A C8A S4A 121.7(7) . . ?
C9A C8A S4A 119.0(7) . . ?
C10A C9A C8A 120.3(9) . . ?
C9A C10A C11A 120.5(9) . . ?
C10A C11A C12A 119.8(8) . . ?
C11A C12A C7A 119.5(8) . . ?
C1A S1A C3A 100.8(4) . . ?
C2A S2A C4A 100.5(4) . . ?
C1A S3A C7A 100.3(4) . . ?
C2A S4A C8A 101.3(4) . . ?
C6A S5A C5A 93.4(4) . . ?
C6B C1B C2B 120.5(7) . . ?
C6B C1B C5B 120.8(8) . . ?
C2B C1B C5B 106.4(7) . . ?
C11B C2B C3B 120.0(7) . . ?
C11B C2B C1B 119.6(6) . . ?
C3B C2B C1B 108.6(6) . . ?
C16B C3B C4B 120.0(7) . . ?
C16B C3B C2B 119.1(7) . . ?
C4B C3B C2B 109.0(6) . . ?
C19B C4B C3B 120.7(7) . . ?
C19B C4B C5B 119.5(8) . . ?
C3B C4B C5B 108.2(7) . . ?
C22B C5B C4B 121.0(8) . . ?
C22B C5B C1B 118.7(7) . . ?
C4B C5B C1B 107.9(7) . . ?
C1B C6B C7B 120.1(7) . . ?
C1B C6B C10B 120.7(8) . . ?
C7B C6B C10B 107.2(7) . . ?
C12B C7B C6B 120.0(7) . . ?
C12B C7B C8B 120.5(8) . . ?
C6B C7B C8B 108.3(7) . . ?
C27B C8B C9B 120.7(9) . . ?
C27B C8B C7B 119.2(8) . . ?
C9B C8B C7B 107.6(7) . . ?
C26B C9B C10B 120.8(8) . . ?
C26B C9B C8B 120.2(7) . . ?
C10B C9B C8B 106.9(7) . . ?
C23B C10B C9B 119.9(8) . . ?
C23B C10B C6B 117.8(7) . . ?
C9B C10B C6B 110.0(8) . . ?
C2B C11B C15B 119.2(7) . . ?
C2B C11B C12B 119.8(7) . . ?
C15B C11B C12B 109.1(7) . . ?
C7B C12B C13B 120.1(7) . . ?
C7B C12B C11B 119.9(7) . . ?
C13B C12B C11B 107.5(7) . . ?
C28B C13B C14B 121.9(8) . . ?
C28B C13B C12B 118.0(8) . . ?
C14B C13B C12B 107.9(7) . . ?
C29B C14B C13B 119.5(8) . . ?
C29B C14B C15B 119.4(8) . . ?
C13B C14B C15B 109.9(8) . . ?
C30B C15B C11B 121.7(8) . . ?
C30B C15B C14B 120.5(8) . . ?
C11B C15B C14B 105.5(7) . . ?
C3B C16B C30B 120.1(7) . . ?
C3B C16B C17B 119.8(7) . . ?
C30B C16B C17B 107.8(7) . . ?
C18B C17B C26B 121.2(8) . 3_666 ?
C18B C17B C16B 119.3(7) . . ?
C26B C17B C16B 108.0(7) 3_666 . ?
C17B C18B C19B 120.7(7) . . ?
C17B C18B C27B 118.9(7) . 3_666 ?
C19B C18B C27B 107.9(7) . 3_666 ?
C4B C19B C20B 120.3(7) . . ?
C4B C19B C18B 119.5(8) . . ?
C20B C19B C18B 108.3(7) . . ?
C19B C20B C21B 120.4(8) . . ?
C19B C20B C28B 109.3(8) . 3_666 ?
C21B C20B C28B 118.0(8) . 3_666 ?
C29B C21B C20B 120.4(8) 3_666 . ?
C29B C21B C22B 108.5(7) 3_666 . ?
C20B C21B C22B 118.9(8) . . ?
C5B C22B C23B 120.2(8) . . ?
C5B C22B C21B 119.9(8) . . ?
C23B C22B C21B 108.8(8) . . ?
C10B C23B C22B 121.8(8) . . ?
C10B C23B C24B 117.9(7) . . ?
C22B C23B C24B 107.4(8) . . ?
C25B C24B C23B 121.4(8) . . ?
C25B C24B C29B 119.8(8) . 3_666 ?
C23B C24B C29B 107.2(7) . 3_666 ?
C24B C25B C26B 119.9(8) . . ?
C24B C25B C30B 119.8(8) . 3_666 ?
C26B C25B C30B 108.8(8) . 3_666 ?
C9B C26B C17B 119.1(7) . 3_666 ?
C9B C26B C25B 120.1(8) . . ?
C17B C26B C25B 108.4(7) 3_666 . ?
C8B C27B C28B 120.7(8) . . ?
C8B C27B C18B 119.9(8) . 3_666 ?
C28B C27B C18B 107.5(7) . 3_666 ?
C13B C28B C27B 121.6(7) . . ?
C13B C28B C20B 119.5(8) . 3_666 ?
C27B C28B C20B 106.9(7) . 3_666 ?
C14B C29B C21B 120.9(8) . 3_666 ?
C14B C29B C24B 119.1(8) . 3_666 ?
C21B C29B C24B 108.1(7) 3_666 3_666 ?
C15B C30B C25B 121.4(8) . 3_666 ?
C15B C30B C16B 119.9(8) . . ?
C25B C30B C16B 107.0(8) 3_666 . ?

_diffrn_measured_fraction_theta_max 0.814
_diffrn_reflns_theta_full        71.15
_diffrn_measured_fraction_theta_full 0.814
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.196
