# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_B1
_database_code_depnum_ccdc_archive 'CCDC 1888501'
loop_
_audit_author_name
_audit_author_address
'Hongkun Tian'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'2-hexylthieno[5,4-b][1]benzothieno[3,2-b][1]benzothiophene (BTBTT6-syn)'
_chemical_name_common            ?
_chemical_melting_point          426
_chemical_formula_moiety         'C22 H20 S3'
_chemical_formula_sum            'C22 H20 S3'
_chemical_formula_weight         380.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.4984(12)
_cell_length_b                   15.4320(10)
_cell_length_c                   6.0388(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.341(3)
_cell_angle_gamma                90
_cell_volume                     1898.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5805
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      68.59

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.561
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12914
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.593
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_full        67.495
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             3304
_reflns_number_gt                2529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXTL (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²+2.1635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3304
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.2059
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.21051(6) 0.93035(9) 0.16565(19) 0.0603(4) Uani 1 1 d . . . . .
S2 S -0.12866(6) 0.82142(8) 0.76905(18) 0.0560(4) Uani 1 1 d . . . . .
S3 S 0.09625(7) 0.92292(9) 0.2063(2) 0.0601(4) Uani 1 1 d . . . . .
C1 C -0.2757(3) 0.8991(4) 0.3125(9) 0.0620(12) Uani 1 1 d . . . . .
C2 C -0.3419(3) 0.9068(5) 0.2413(11) 0.0765(16) Uani 1 1 d . . . . .
H2 H -0.3559 0.9308 0.1028 0.092 Uiso 1 1 calc R U . . .
C3 C -0.3869(3) 0.8787(6) 0.3782(13) 0.091(2) Uani 1 1 d . . . . .
H3 H -0.4315 0.8849 0.3329 0.109 Uiso 1 1 calc R U . . .
C4 C -0.3665(3) 0.8408(5) 0.5843(12) 0.0843(18) Uani 1 1 d . . . . .
H4 H -0.3976 0.8206 0.6731 0.101 Uiso 1 1 calc R U . . .
C5 C -0.3006(3) 0.8331(4) 0.6571(10) 0.0682(14) Uani 1 1 d . . . . .
H5 H -0.2873 0.8082 0.7950 0.082 Uiso 1 1 calc R U . . .
C6 C -0.2539(3) 0.8628(3) 0.5228(8) 0.0578(11) Uani 1 1 d . . . . .
C7 C -0.1838(3) 0.8617(3) 0.5569(7) 0.0531(11) Uani 1 1 d . . . . .
C8 C -0.1540(3) 0.8948(3) 0.3826(7) 0.0508(10) Uani 1 1 d . . . . .
C9 C -0.0838(2) 0.8889(3) 0.4110(7) 0.0490(10) Uani 1 1 d . . . . .
C10 C -0.0632(2) 0.8482(3) 0.6199(7) 0.0491(10) Uani 1 1 d . . . . .
C11 C 0.0021(3) 0.8334(3) 0.6915(7) 0.0547(11) Uani 1 1 d . . . . .
H11 H 0.0143 0.8074 0.8288 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0496(3) 0.8579(3) 0.5546(7) 0.0509(10) Uani 1 1 d . . . . .
C13 C 0.0285(3) 0.8975(3) 0.3455(7) 0.0508(10) Uani 1 1 d . . . . .
C14 C -0.0363(3) 0.9131(3) 0.2732(7) 0.0520(11) Uani 1 1 d . . . . .
H14 H -0.0483 0.9391 0.1359 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1203(3) 0.8503(3) 0.5914(7) 0.0547(11) Uani 1 1 d . . . . .
H15 H 0.1425 0.8257 0.7186 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1505(3) 0.8824(4) 0.4231(9) 0.0604(12) Uani 1 1 d . . . . .
C17 C 0.2233(3) 0.8929(4) 0.4164(10) 0.0705(14) Uani 1 1 d . . . . .
H17A H 0.2456 0.8618 0.5423 0.085 Uiso 1 1 calc R U . . .
H17B H 0.2339 0.9539 0.4377 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2512(3) 0.8628(4) 0.2091(10) 0.0687(14) Uani 1 1 d . . . . .
H18A H 0.2273 0.8899 0.0797 0.082 Uiso 1 1 calc R U . . .
H18B H 0.2458 0.8006 0.1942 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3238(3) 0.8856(5) 0.2175(11) 0.0793(17) Uani 1 1 d . . . . .
H19A H 0.3286 0.9476 0.2395 0.095 Uiso 1 1 calc R U . . .
H19B H 0.3471 0.8574 0.3464 0.095 Uiso 1 1 calc R U . . .
C20 C 0.3559(3) 0.8611(6) 0.0176(14) 0.094(2) Uani 1 1 d . . . . .
H20A H 0.3329 0.8893 -0.1119 0.113 Uiso 1 1 calc R U . . .
H20B H 0.3517 0.7990 -0.0045 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4286(4) 0.8853(7) 0.0329(17) 0.107(3) Uani 1 1 d . . . . .
H21A H 0.4327 0.9472 0.0598 0.128 Uiso 1 1 calc R U . . .
H21B H 0.4515 0.8560 0.1607 0.128 Uiso 1 1 calc R U . . .
C22 C 0.4617(5) 0.8638(11) -0.167(3) 0.183(7) Uani 1 1 d . . . . .
H22A H 0.4686 0.8024 -0.1730 0.274 Uiso 1 1 calc R U . . .
H22B H 0.5033 0.8930 -0.1584 0.274 Uiso 1 1 calc R U . . .
H22C H 0.4347 0.8821 -0.2988 0.274 Uiso 1 1 calc R 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
S1 C8 1.739(5) . ?
S1 C1 1.752(6) . ?
S2 C7 1.728(5) . ?
S2 C10 1.746(5) . ?
S3 C16 1.738(5) . ?
S3 C13 1.745(5) . ?
C1 C2 1.383(8) . ?
C1 C6 1.415(8) . ?
C2 C3 1.375(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(8) . ?
C7 C8 1.372(7) . ?
C8 C9 1.433(7) . ?
C9 C14 1.401(7) . ?
C9 C10 1.431(6) . ?
C10 C11 1.380(7) . ?
C11 C12 1.398(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(6) . ?
C12 C15 1.446(7) . ?
C13 C14 1.373(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.342(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.505(8) . ?
C17 C18 1.506(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.486(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.528(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.487(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C8 S1 C1 90.8(2) . . ?
C7 S2 C10 90.5(2) . . ?
C16 S3 C13 91.9(2) . . ?
C2 C1 C6 121.1(6) . . ?
C2 C1 S1 126.6(5) . . ?
C6 C1 S1 112.3(4) . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 130.9(5) . . ?
C1 C6 C7 110.4(5) . . ?
C8 C7 C6 114.2(4) . . ?
C8 C7 S2 113.2(4) . . ?
C6 C7 S2 132.5(4) . . ?
C7 C8 C9 114.2(4) . . ?
C7 C8 S1 112.4(4) . . ?
C9 C8 S1 133.3(3) . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 C8 131.9(4) . . ?
C10 C9 C8 109.2(4) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 S2 125.0(3) . . ?
C9 C10 S2 112.9(4) . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 118.4(4) . . ?
C11 C12 C15 129.7(4) . . ?
C13 C12 C15 111.8(4) . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 S3 126.9(3) . . ?
C12 C13 S3 110.1(4) . . ?
C13 C14 C9 118.5(4) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
C16 C15 C12 113.1(4) . . ?
C16 C15 H15 123.5 . . ?
C12 C15 H15 123.5 . . ?
C15 C16 C17 127.0(5) . . ?
C15 C16 S3 113.1(4) . . ?
C17 C16 S3 119.7(4) . . ?
C16 C17 C18 117.2(5) . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 . . ?
C18 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 C19 111.1(5) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 115.7(6) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 113.9(7) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 115.2(9) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 S1 C1 C2 -179.6(6) . . . . ?
C8 S1 C1 C6 0.3(4) . . . . ?
C6 C1 C2 C3 0.0(10) . . . . ?
S1 C1 C2 C3 179.9(5) . . . . ?
C1 C2 C3 C4 -1.5(11) . . . . ?
C2 C3 C4 C5 1.8(12) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C4 C5 C6 C7 -179.2(6) . . . . ?
C2 C1 C6 C5 1.2(8) . . . . ?
S1 C1 C6 C5 -178.7(4) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
S1 C1 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 C8 178.1(5) . . . . ?
C1 C6 C7 C8 -0.3(6) . . . . ?
C5 C6 C7 S2 2.2(9) . . . . ?
C1 C6 C7 S2 -176.2(4) . . . . ?
C10 S2 C7 C8 -0.7(4) . . . . ?
C10 S2 C7 C6 175.2(5) . . . . ?
C6 C7 C8 C9 -176.4(4) . . . . ?
S2 C7 C8 C9 0.3(5) . . . . ?
C6 C7 C8 S1 0.5(6) . . . . ?
S2 C7 C8 S1 177.2(2) . . . . ?
C1 S1 C8 C7 -0.5(4) . . . . ?
C1 S1 C8 C9 175.7(5) . . . . ?
C7 C8 C9 C14 178.6(5) . . . . ?
S1 C8 C9 C14 2.5(8) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
S1 C8 C9 C10 -175.7(4) . . . . ?
C14 C9 C10 C11 1.1(7) . . . . ?
C8 C9 C10 C11 179.6(4) . . . . ?
C14 C9 C10 S2 -179.4(4) . . . . ?
C8 C9 C10 S2 -0.9(5) . . . . ?
C7 S2 C10 C11 -179.6(4) . . . . ?
C7 S2 C10 C9 0.9(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
S2 C10 C11 C12 179.8(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C10 C11 C12 C15 179.4(5) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C15 C12 C13 C14 -179.1(4) . . . . ?
C11 C12 C13 S3 179.6(4) . . . . ?
C15 C12 C13 S3 0.1(5) . . . . ?
C16 S3 C13 C14 178.7(5) . . . . ?
C16 S3 C13 C12 -0.4(4) . . . . ?
C12 C13 C14 C9 -0.1(7) . . . . ?
S3 C13 C14 C9 -179.1(4) . . . . ?
C10 C9 C14 C13 -0.6(7) . . . . ?
C8 C9 C14 C13 -178.7(5) . . . . ?
C11 C12 C15 C16 -179.0(5) . . . . ?
C13 C12 C15 C16 0.5(6) . . . . ?
C12 C15 C16 C17 173.5(5) . . . . ?
C12 C15 C16 S3 -0.8(6) . . . . ?
C13 S3 C16 C15 0.7(4) . . . . ?
C13 S3 C16 C17 -174.1(4) . . . . ?
C15 C16 C17 C18 133.6(6) . . . . ?
S3 C16 C17 C18 -52.4(7) . . . . ?
C16 C17 C18 C19 174.5(6) . . . . ?
C17 C18 C19 C20 -178.3(7) . . . . ?
C18 C19 C20 C21 179.8(7) . . . . ?
C19 C20 C21 C22 -178.5(11) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/p-xylene'
####################################################################### 
# 
# 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_mjl18589_0m
_database_code_depnum_ccdc_archive 'CCDC 1888521'
loop_
_audit_author_name
_audit_author_address
'Hongkun Tian'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
2-hexylthieno[4,5-b][1]benzothieno[3,2-b][1]benzothiophene
_chemical_name_common            ?
_chemical_melting_point          468
_chemical_formula_moiety         'C22 H20 S3'
_chemical_formula_sum            'C22 H20 S3'
_chemical_formula_weight         380.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7443(6)
_cell_length_b                   9.8799(6)
_cell_length_c                   40.142(3)
_cell_angle_alpha                91.556(4)
_cell_angle_beta                 92.432(3)
_cell_angle_gamma                106.043(3)
_cell_volume                     3707.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      4.055
_cell_measurement_theta_max      55.16

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.375
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2611
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35703
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         55.323
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             13651
_reflns_number_gt                9025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1936P)²+22.7098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13651
_refine_ls_number_parameters     905
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1200
_refine_ls_wR_factor_ref         0.3867
_refine_ls_wR_factor_gt          0.3622
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42193(17) 0.95522(16) 0.87739(4) 0.0295(4) Uani 1 1 d . . . . .
S2 S 0.81560(17) 1.11585(16) 0.83449(4) 0.0292(4) Uani 1 1 d . . . . .
S3 S 0.6132(2) 0.9467(2) 0.70305(4) 0.0406(5) Uani 1 1 d . . . . .
S4 S 0.92146(17) 0.45350(16) 0.87632(4) 0.0288(4) Uani 1 1 d . . . . .
S5 S 1.31708(16) 0.62091(16) 0.83498(4) 0.0289(4) Uani 1 1 d . . . . .
S6 S 1.1297(2) 0.45256(19) 0.70300(4) 0.0392(4) Uani 1 1 d . . . . .
S7 S 1.03245(17) 0.84042(15) 0.87605(4) 0.0295(4) Uani 1 1 d . . . . .
S8 S 1.20349(17) 1.22850(15) 0.83285(4) 0.0289(4) Uani 1 1 d . . . . .
S9 S 1.0714(2) 1.03118(18) 0.70048(4) 0.0393(5) Uani 1 1 d . . . . .
S10 S 0.53386(17) 0.34434(15) 0.87855(4) 0.0297(4) Uani 1 1 d . . . . .
S11 S 0.70195(17) 0.72572(15) 0.83225(4) 0.0288(4) Uani 1 1 d . . . . .
S12 S 0.5712(2) 0.50034(18) 0.70142(4) 0.0391(4) Uani 1 1 d . . . . .
C1 C 0.5482(7) 1.0252(6) 0.91000(17) 0.0297(14) Uani 1 1 d . . . . .
C2 C 0.5216(8) 1.0273(7) 0.94389(17) 0.0358(15) Uani 1 1 d . . . . .
H2 H 0.4276 0.9901 0.9512 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6341(9) 1.0842(8) 0.96654(18) 0.0413(17) Uani 1 1 d . . . . .
H3 H 0.6174 1.0856 0.9897 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7718(8) 1.1398(7) 0.95609(18) 0.0390(16) Uani 1 1 d . . . . .
H4 H 0.8478 1.1788 0.9722 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7999(8) 1.1391(7) 0.92253(17) 0.0338(15) Uani 1 1 d . . . . .
H5 H 0.8945 1.1768 0.9156 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6866(7) 1.0819(6) 0.89875(16) 0.0274(13) Uani 1 1 d . . . . .
C7 C 0.6842(7) 1.0683(6) 0.86310(16) 0.0289(14) Uani 1 1 d . . . . .
C8 C 0.5517(7) 1.0033(6) 0.84845(17) 0.0284(14) Uani 1 1 d . . . . .
C9 C 0.5504(6) 0.9880(6) 0.81298(16) 0.0255(13) Uani 1 1 d . . . . .
C10 C 0.6898(7) 1.0427(6) 0.80187(17) 0.0287(14) Uani 1 1 d . . . . .
C11 C 0.7216(7) 1.0366(7) 0.76848(16) 0.0299(14) Uani 1 1 d . . . . .
H11 H 0.8158 1.0738 0.7613 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6060(7) 0.9722(7) 0.74609(17) 0.0311(14) Uani 1 1 d . . . . .
C13 C 0.4649(7) 0.9167(7) 0.75621(17) 0.0321(14) Uani 1 1 d . . . . .
C14 C 0.4365(7) 0.9258(7) 0.78964(16) 0.0300(14) Uani 1 1 d . . . . .
H14 H 0.3419 0.8906 0.7967 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3670(8) 0.8578(7) 0.72806(18) 0.0381(16) Uani 1 1 d . . . . .
H15 H 0.2675 0.8171 0.7302 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4282(9) 0.8654(8) 0.69869(18) 0.0416(17) Uani 1 1 d . . . . .
C17 C 0.3550(9) 0.8176(9) 0.66515(19) 0.0496(19) Uani 1 1 d . . . . .
H17A H 0.3441 0.9013 0.6535 0.060 Uiso 1 1 calc R U . . .
H17B H 0.2579 0.7562 0.6685 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4294(11) 0.7392(12) 0.6429(2) 0.069(3) Uani 1 1 d . . . . .
H18A H 0.5213 0.8049 0.6373 0.083 Uiso 1 1 calc R U . . .
H18B H 0.4520 0.6633 0.6558 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3505(19) 0.6746(19) 0.6112(3) 0.139(5) Uani 1 1 d D U . . .
H19A H 0.4193 0.6431 0.5977 0.167 Uiso 1 1 calc R U . . .
H19B H 0.2772 0.5885 0.6171 0.167 Uiso 1 1 calc R U . . .
C20 C 0.279(2) 0.7512(19) 0.5893(3) 0.152(5) Uani 1 1 d D U . . .
H20A H 0.3498 0.8338 0.5809 0.182 Uiso 1 1 calc R U . . .
H20B H 0.2089 0.7856 0.6018 0.182 Uiso 1 1 calc R U . . .
C21 C 0.202(2) 0.653(2) 0.5601(4) 0.166(5) Uani 1 1 d D U . . .
H21A H 0.2758 0.6280 0.5469 0.199 Uiso 1 1 calc R U . . .
H21B H 0.1440 0.5650 0.5693 0.199 Uiso 1 1 calc R U . . .
C22 C 0.113(3) 0.703(3) 0.5382(5) 0.202(8) Uani 1 1 d D U . . .
H22A H 0.0615 0.6260 0.5225 0.303 Uiso 1 1 calc R U . . .
H22B H 0.1715 0.7802 0.5258 0.303 Uiso 1 1 calc R U . . .
H22C H 0.0449 0.7362 0.5510 0.303 Uiso 1 1 calc R U . . .
C23 C 1.0457(7) 0.5218(6) 0.90932(16) 0.0293(14) Uani 1 1 d . . . . .
C24 C 1.0176(8) 0.5211(7) 0.94322(17) 0.0357(15) Uani 1 1 d . . . . .
H24 H 0.9231 0.4835 0.9502 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1296(8) 0.5759(8) 0.96638(18) 0.0402(17) Uani 1 1 d . . . . .
H25 H 1.1124 0.5747 0.9895 0.048 Uiso 1 1 calc R U . . .
C26 C 1.2674(8) 0.6328(7) 0.95600(18) 0.0384(16) Uani 1 1 d . . . . .
H26 H 1.3429 0.6706 0.9723 0.046 Uiso 1 1 calc R U . . .
C27 C 1.2978(8) 0.6360(7) 0.92275(17) 0.0323(14) Uani 1 1 d . . . . .
H27 H 1.3928 0.6750 0.9162 0.039 Uiso 1 1 calc R U . . .
C28 C 1.1858(7) 0.5806(6) 0.89860(16) 0.0281(13) Uani 1 1 d . . . . .
C29 C 1.1845(7) 0.5697(6) 0.86295(16) 0.0274(13) Uani 1 1 d . . . . .
C30 C 1.0521(7) 0.5046(6) 0.84801(17) 0.0289(14) Uani 1 1 d . . . . .
C31 C 1.0521(6) 0.4923(6) 0.81238(16) 0.0249(13) Uani 1 1 d . . . . .
C32 C 1.1932(6) 0.5508(6) 0.80169(16) 0.0267(13) Uani 1 1 d . . . . .
C33 C 1.2278(7) 0.5477(6) 0.76859(16) 0.0298(14) Uani 1 1 d . . . . .
H33 H 1.3223 0.5878 0.7619 0.036 Uiso 1 1 calc R U . . .
C34 C 1.1154(7) 0.4821(7) 0.74564(17) 0.0320(14) Uani 1 1 d . . . . .
C35 C 0.9735(7) 0.4219(7) 0.75520(16) 0.0308(14) Uani 1 1 d . . . . .
C36 C 0.9418(7) 0.4293(7) 0.78841(16) 0.0288(14) Uani 1 1 d . . . . .
H36 H 0.8465 0.3923 0.7949 0.035 Uiso 1 1 calc R U . . .
C37 C 0.8816(8) 0.3532(7) 0.72668(17) 0.0359(15) Uani 1 1 d . . . . .
H37 H 0.7825 0.3082 0.7282 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9493(8) 0.3592(7) 0.69792(17) 0.0368(16) Uani 1 1 d . . . . .
C39 C 0.8872(9) 0.2917(8) 0.66458(18) 0.0423(17) Uani 1 1 d . . . . .
H39A H 0.7991 0.2160 0.6682 0.051 Uiso 1 1 calc R U . . .
H39B H 0.9562 0.2470 0.6548 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8508(9) 0.3914(8) 0.63932(18) 0.0451(18) Uani 1 1 d . . . . .
H40A H 0.7824 0.4373 0.6490 0.054 Uiso 1 1 calc R U . . .
H40B H 0.9388 0.4661 0.6350 0.054 Uiso 1 1 calc R U . . .
C41 C 0.7865(9) 0.3158(8) 0.60661(18) 0.0475(19) Uani 1 1 d . . . . .
H41A H 0.8607 0.2832 0.5954 0.057 Uiso 1 1 calc R U . . .
H41B H 0.7086 0.2314 0.6114 0.057 Uiso 1 1 calc R U . . .
C42 C 0.7273(11) 0.4046(9) 0.5830(2) 0.060(2) Uani 1 1 d . . . . .
H42A H 0.8050 0.4898 0.5786 0.072 Uiso 1 1 calc R U . . .
H42B H 0.6523 0.4361 0.5942 0.072 Uiso 1 1 calc R U . . .
C43 C 0.6639(13) 0.3315(11) 0.5497(2) 0.074(3) Uani 1 1 d . . . . .
H43A H 0.7392 0.3017 0.5381 0.089 Uiso 1 1 calc R U . . .
H43B H 0.5872 0.2454 0.5540 0.089 Uiso 1 1 calc R U . . .
C44 C 0.6029(17) 0.4214(13) 0.5267(3) 0.103(5) Uani 1 1 d . . . . .
H44A H 0.5583 0.3652 0.5066 0.155 Uiso 1 1 calc R U . . .
H44B H 0.6798 0.5023 0.5204 0.155 Uiso 1 1 calc R U . . .
H44C H 0.5310 0.4549 0.5382 0.155 Uiso 1 1 calc R U . . .
C45 C 1.0922(6) 0.9661(6) 0.90868(17) 0.0282(13) Uani 1 1 d . . . . .
C46 C 1.0857(7) 0.9418(7) 0.94250(17) 0.0311(14) Uani 1 1 d . . . . .
H46 H 1.0479 0.8490 0.9500 0.037 Uiso 1 1 calc R U . . .
C47 C 1.1347(8) 1.0539(8) 0.96521(18) 0.0383(16) Uani 1 1 d . . . . .
H47 H 1.1289 1.0386 0.9884 0.046 Uiso 1 1 calc R U . . .
C48 C 1.1934(8) 1.1911(8) 0.95420(19) 0.0384(16) Uani 1 1 d . . . . .
H48 H 1.2270 1.2673 0.9701 0.046 Uiso 1 1 calc R U . . .
C49 C 1.2027(7) 1.2162(7) 0.92056(17) 0.0331(15) Uani 1 1 d . . . . .
H49 H 1.2423 1.3091 0.9134 0.040 Uiso 1 1 calc R U . . .
C50 C 1.1535(6) 1.1040(6) 0.89709(16) 0.0269(13) Uani 1 1 d . . . . .
C51 C 1.1494(7) 1.1001(6) 0.86172(16) 0.0280(13) Uani 1 1 d . . . . .
C52 C 1.0862(7) 0.9670(6) 0.84689(17) 0.0289(14) Uani 1 1 d . . . . .
C53 C 1.0782(7) 0.9649(6) 0.81119(16) 0.0285(13) Uani 1 1 d . . . . .
C54 C 1.1403(7) 1.1045(6) 0.79999(17) 0.0297(14) Uani 1 1 d . . . . .
C55 C 1.1443(7) 1.1345(6) 0.76644(16) 0.0293(14) Uani 1 1 d . . . . .
H55 H 1.1858 1.2271 0.7593 0.035 Uiso 1 1 calc R U . . .
C56 C 1.0850(8) 1.0229(7) 0.74390(17) 0.0337(15) Uani 1 1 d . . . . .
C57 C 1.0221(7) 0.8818(7) 0.75367(17) 0.0323(14) Uani 1 1 d . . . . .
C58 C 1.0217(7) 0.8552(7) 0.78762(17) 0.0324(14) Uani 1 1 d . . . . .
H58 H 0.9828 0.7620 0.7947 0.039 Uiso 1 1 calc R U . . .
C59 C 0.9647(8) 0.7880(7) 0.72528(18) 0.0359(15) Uani 1 1 d . . . . .
H59 H 0.9190 0.6904 0.7271 0.043 Uiso 1 1 calc R U . . .
C60 C 0.9822(8) 0.8529(7) 0.69551(18) 0.0364(15) Uani 1 1 d . . . . .
C61 C 0.9322(9) 0.7871(8) 0.6612(2) 0.0477(19) Uani 1 1 d . . . . .
H61A H 0.8539 0.6999 0.6635 0.057 Uiso 1 1 calc R U . . .
H61B H 1.0121 0.7602 0.6510 0.057 Uiso 1 1 calc R U . . .
C62 C 0.8793(9) 0.8839(8) 0.63787(19) 0.0444(17) Uani 1 1 d . . . . .
H62A H 0.8074 0.9199 0.6492 0.053 Uiso 1 1 calc R U . . .
H62B H 0.9607 0.9659 0.6335 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8136(9) 0.8125(9) 0.60486(19) 0.0495(19) Uani 1 1 d . . . . .
H63A H 0.7339 0.7290 0.6093 0.059 Uiso 1 1 calc R U . . .
H63B H 0.8864 0.7787 0.5933 0.059 Uiso 1 1 calc R U . . .
C64 C 0.7566(10) 0.9077(9) 0.5815(2) 0.054(2) Uani 1 1 d . . . . .
H64A H 0.6842 0.9418 0.5932 0.064 Uiso 1 1 calc R U . . .
H64B H 0.8364 0.9910 0.5771 0.064 Uiso 1 1 calc R U . . .
C65 C 0.6907(12) 0.8371(11) 0.5488(2) 0.071(3) Uani 1 1 d . . . . .
H65A H 0.6115 0.7533 0.5533 0.085 Uiso 1 1 calc R U . . .
H65B H 0.7634 0.8039 0.5371 0.085 Uiso 1 1 calc R U . . .
C66 C 0.6331(15) 0.9313(12) 0.5260(3) 0.090(4) Uani 1 1 d . . . . .
H66A H 0.5877 0.8770 0.5057 0.136 Uiso 1 1 calc R U . . .
H66B H 0.7120 1.0109 0.5200 0.136 Uiso 1 1 calc R U . . .
H66C H 0.5626 0.9666 0.5375 0.136 Uiso 1 1 calc R U . . .
C67 C 0.5938(7) 0.4732(6) 0.91040(17) 0.0289(14) Uani 1 1 d . . . . .
C68 C 0.5878(7) 0.4531(7) 0.94434(17) 0.0315(14) Uani 1 1 d . . . . .
H68 H 0.5496 0.3617 0.9525 0.038 Uiso 1 1 calc R U . . .
C69 C 0.6390(8) 0.5693(8) 0.96625(18) 0.0382(16) Uani 1 1 d . . . . .
H69 H 0.6347 0.5571 0.9896 0.046 Uiso 1 1 calc R U . . .
C70 C 0.6965(8) 0.7039(8) 0.95442(19) 0.0399(16) Uani 1 1 d . . . . .
H70 H 0.7302 0.7819 0.9699 0.048 Uiso 1 1 calc R U . . .
C71 C 0.7054(7) 0.7255(7) 0.92078(18) 0.0349(15) Uani 1 1 d . . . . .
H71 H 0.7452 0.8175 0.9131 0.042 Uiso 1 1 calc R U . . .
C72 C 0.6551(7) 0.6106(7) 0.89773(17) 0.0294(14) Uani 1 1 d . . . . .
C73 C 0.6487(6) 0.6020(6) 0.86231(16) 0.0276(13) Uani 1 1 d . . . . .
C74 C 0.5866(7) 0.4675(6) 0.84865(16) 0.0265(13) Uani 1 1 d . . . . .
C75 C 0.5786(7) 0.4594(6) 0.81311(16) 0.0277(13) Uani 1 1 d . . . . .
C76 C 0.6372(7) 0.5966(6) 0.80034(17) 0.0298(14) Uani 1 1 d . . . . .
C77 C 0.6411(7) 0.6206(7) 0.76626(16) 0.0299(14) Uani 1 1 d . . . . .
H77 H 0.6808 0.7117 0.7580 0.036 Uiso 1 1 calc R U . . .
C78 C 0.5833(7) 0.5031(7) 0.74508(17) 0.0335(15) Uani 1 1 d . . . . .
C79 C 0.5254(7) 0.3645(7) 0.75655(18) 0.0339(15) Uani 1 1 d . . . . .
C80 C 0.5243(7) 0.3438(7) 0.79050(17) 0.0306(14) Uani 1 1 d . . . . .
H80 H 0.4870 0.2519 0.7985 0.037 Uiso 1 1 calc R U . . .
C81 C 0.4723(8) 0.2621(7) 0.72943(18) 0.0370(16) Uani 1 1 d . . . . .
H81 H 0.4287 0.1651 0.7327 0.044 Uiso 1 1 calc R U . . .
C82 C 0.4905(8) 0.3175(8) 0.69903(18) 0.0394(16) Uani 1 1 d . . . . .
C83 C 0.4510(9) 0.2387(8) 0.66632(19) 0.0457(18) Uani 1 1 d . . . . .
H83A H 0.4027 0.1392 0.6707 0.055 Uiso 1 1 calc R U . . .
H83B H 0.5404 0.2403 0.6553 0.055 Uiso 1 1 calc R U . . .
C84 C 0.3563(10) 0.2897(9) 0.6421(2) 0.052(2) Uani 1 1 d . . . . .
H84A H 0.2710 0.2984 0.6536 0.063 Uiso 1 1 calc R U . . .
H84B H 0.4086 0.3848 0.6352 0.063 Uiso 1 1 calc R U . . .
C85 C 0.3080(10) 0.1956(10) 0.6116(2) 0.058(2) Uani 1 1 d . . . . .
H85A H 0.2547 0.1011 0.6186 0.070 Uiso 1 1 calc R U . . .
H85B H 0.3938 0.1853 0.6006 0.070 Uiso 1 1 calc R U . . .
C86 C 0.2145(12) 0.2441(11) 0.5860(2) 0.072(3) Uani 1 1 d . . . . .
H86A H 0.1301 0.2575 0.5971 0.087 Uiso 1 1 calc R U . . .
H86B H 0.2689 0.3369 0.5783 0.087 Uiso 1 1 calc R U . . .
C87 C 0.1628(13) 0.1451(14) 0.5559(3) 0.085(3) Uani 1 1 d . . . . .
H87A H 0.1030 0.0539 0.5634 0.102 Uiso 1 1 calc R U . . .
H87B H 0.2465 0.1272 0.5454 0.102 Uiso 1 1 calc R U . . .
C88 C 0.0766(14) 0.2016(16) 0.5300(3) 0.104(4) Uani 1 1 d . . . . .
H88A H 0.0561 0.1386 0.5101 0.156 Uiso 1 1 calc R U . . .
H88B H 0.1316 0.2960 0.5241 0.156 Uiso 1 1 calc R U . . .
H88C H -0.0135 0.2066 0.5392 0.156 Uiso 1 1 calc R 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
S1 C8 1.731(7) . ?
S1 C1 1.746(7) . ?
S2 C7 1.732(7) . ?
S2 C10 1.750(7) . ?
S3 C12 1.746(7) . ?
S3 C16 1.757(8) . ?
S4 C30 1.722(7) . ?
S4 C23 1.743(7) . ?
S5 C29 1.726(7) . ?
S5 C32 1.753(6) . ?
S6 C38 1.745(8) . ?
S6 C34 1.746(7) . ?
S7 C52 1.726(6) . ?
S7 C45 1.745(7) . ?
S8 C51 1.730(6) . ?
S8 C54 1.745(7) . ?
S9 C60 1.737(7) . ?
S9 C56 1.748(7) . ?
S10 C74 1.724(6) . ?
S10 C67 1.742(7) . ?
S11 C73 1.733(6) . ?
S11 C76 1.750(7) . ?
S12 C78 1.751(7) . ?
S12 C82 1.758(8) . ?
C1 C2 1.396(10) . ?
C1 C6 1.409(9) . ?
C2 C3 1.375(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(9) . ?
C7 C8 1.372(9) . ?
C8 C9 1.427(9) . ?
C9 C14 1.411(9) . ?
C9 C10 1.413(9) . ?
C10 C11 1.392(9) . ?
C11 C12 1.403(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(10) . ?
C13 C14 1.387(10) . ?
C13 C15 1.447(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.339(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.498(10) . ?
C17 C18 1.499(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.491(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.451(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.397(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.399(10) . ?
C23 C28 1.419(9) . ?
C24 C25 1.382(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.431(9) . ?
C29 C30 1.376(9) . ?
C30 C31 1.432(9) . ?
C31 C36 1.407(9) . ?
C31 C32 1.426(9) . ?
C32 C33 1.386(9) . ?
C33 C34 1.399(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(10) . ?
C35 C36 1.386(9) . ?
C35 C37 1.452(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.349(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.504(10) . ?
C39 C40 1.530(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.514(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.509(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.525(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.510(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.386(9) . ?
C45 C50 1.428(9) . ?
C46 C47 1.379(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.408(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.418(9) . ?
C51 C52 1.394(9) . ?
C52 C53 1.431(9) . ?
C53 C58 1.394(9) . ?
C53 C54 1.437(9) . ?
C54 C55 1.387(9) . ?
C55 C56 1.385(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.432(9) . ?
C57 C58 1.395(9) . ?
C57 C59 1.439(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.366(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.507(10) . ?
C61 C62 1.530(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.514(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.537(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.502(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.521(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.384(9) . ?
C67 C72 1.440(9) . ?
C68 C69 1.390(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.375(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.408(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.420(9) . ?
C73 C74 1.385(9) . ?
C74 C75 1.424(9) . ?
C75 C80 1.407(9) . ?
C75 C76 1.436(9) . ?
C76 C77 1.395(9) . ?
C77 C78 1.390(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.426(9) . ?
C79 C80 1.384(9) . ?
C79 C81 1.442(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.349(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.488(10) . ?
C83 C84 1.502(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.496(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.517(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.510(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.523(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C1 90.8(3) . . ?
C7 S2 C10 90.3(3) . . ?
C12 S3 C16 91.8(3) . . ?
C30 S4 C23 90.8(3) . . ?
C29 S5 C32 90.4(3) . . ?
C38 S6 C34 91.8(3) . . ?
C52 S7 C45 91.2(3) . . ?
C51 S8 C54 91.0(3) . . ?
C60 S9 C56 92.4(3) . . ?
C74 S10 C67 91.2(3) . . ?
C73 S11 C76 91.0(3) . . ?
C78 S12 C82 91.9(3) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 S1 126.1(5) . . ?
C6 C1 S1 112.6(5) . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.6(6) . . ?
C5 C6 C7 131.2(6) . . ?
C1 C6 C7 110.2(6) . . ?
C8 C7 C6 114.0(6) . . ?
C8 C7 S2 113.0(5) . . ?
C6 C7 S2 133.0(5) . . ?
C7 C8 C9 113.8(6) . . ?
C7 C8 S1 112.4(5) . . ?
C9 C8 S1 133.8(5) . . ?
C14 C9 C10 119.6(6) . . ?
C14 C9 C8 130.1(6) . . ?
C10 C9 C8 110.2(5) . . ?
C11 C10 C9 122.8(6) . . ?
C11 C10 S2 124.5(5) . . ?
C9 C10 S2 112.7(5) . . ?
C10 C11 C12 115.9(6) . . ?
C10 C11 H11 122.0 . . ?
C12 C11 H11 122.0 . . ?
C11 C12 C13 123.0(6) . . ?
C11 C12 S3 126.4(5) . . ?
C13 C12 S3 110.6(5) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 C15 128.9(7) . . ?
C12 C13 C15 111.4(6) . . ?
C13 C14 C9 119.0(6) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
C16 C15 C13 114.4(7) . . ?
C16 C15 H15 122.8 . . ?
C13 C15 H15 122.8 . . ?
C15 C16 C17 126.9(8) . . ?
C15 C16 S3 111.7(6) . . ?
C17 C16 S3 121.3(6) . . ?
C16 C17 C18 115.5(7) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 116.7(9) . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 122.3(12) . . ?
C20 C19 H19A 106.8 . . ?
C18 C19 H19A 106.8 . . ?
C20 C19 H19B 106.8 . . ?
C18 C19 H19B 106.8 . . ?
H19A C19 H19B 106.6 . . ?
C19 C20 C21 109.1(13) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 117.7(16) . . ?
C22 C21 H21A 107.9 . . ?
C20 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
C20 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 121.0(6) . . ?
C24 C23 S4 126.2(5) . . ?
C28 C23 S4 112.8(5) . . ?
C25 C24 C23 118.9(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 119.0(7) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C23 118.8(6) . . ?
C27 C28 C29 131.5(6) . . ?
C23 C28 C29 109.6(6) . . ?
C30 C29 C28 113.9(6) . . ?
C30 C29 S5 113.6(5) . . ?
C28 C29 S5 132.5(5) . . ?
C29 C30 C31 113.5(6) . . ?
C29 C30 S4 112.9(5) . . ?
C31 C30 S4 133.6(5) . . ?
C36 C31 C32 119.0(6) . . ?
C36 C31 C30 131.0(6) . . ?
C32 C31 C30 109.9(5) . . ?
C33 C32 C31 123.0(6) . . ?
C33 C32 S5 124.3(5) . . ?
C31 C32 S5 112.6(5) . . ?
C32 C33 C34 116.1(6) . . ?
C32 C33 H33 121.9 . . ?
C34 C33 H33 121.9 . . ?
C33 C34 C35 122.7(6) . . ?
C33 C34 S6 126.1(5) . . ?
C35 C34 S6 111.1(5) . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 C37 129.3(7) . . ?
C34 C35 C37 110.8(6) . . ?
C35 C36 C31 119.3(6) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C38 C37 C35 114.0(7) . . ?
C38 C37 H37 123.0 . . ?
C35 C37 H37 123.0 . . ?
C37 C38 C39 127.3(7) . . ?
C37 C38 S6 112.2(6) . . ?
C39 C38 S6 120.5(6) . . ?
C38 C39 C40 115.4(6) . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 112.5(6) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 114.3(7) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 115.3(7) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 114.4(9) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 121.1(6) . . ?
C46 C45 S7 126.4(5) . . ?
C50 C45 S7 112.5(5) . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.4(7) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.9(7) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.7(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 131.3(6) . . ?
C49 C50 C45 118.7(6) . . ?
C51 C50 C45 110.0(5) . . ?
C52 C51 C50 114.2(6) . . ?
C52 C51 S8 112.8(5) . . ?
C50 C51 S8 133.0(5) . . ?
C51 C52 C53 113.8(5) . . ?
C51 C52 S7 112.1(5) . . ?
C53 C52 S7 134.0(5) . . ?
C58 C53 C52 131.2(6) . . ?
C58 C53 C54 119.1(6) . . ?
C52 C53 C54 109.6(6) . . ?
C55 C54 C53 122.2(6) . . ?
C55 C54 S8 124.9(5) . . ?
C53 C54 S8 112.8(5) . . ?
C56 C55 C54 116.7(6) . . ?
C56 C55 H55 121.7 . . ?
C54 C55 H55 121.7 . . ?
C55 C56 C57 123.4(6) . . ?
C55 C56 S9 126.4(5) . . ?
C57 C56 S9 110.2(5) . . ?
C58 C57 C56 118.3(6) . . ?
C58 C57 C59 130.0(6) . . ?
C56 C57 C59 111.7(6) . . ?
C53 C58 C57 120.2(6) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C57 113.5(6) . . ?
C60 C59 H59 123.2 . . ?
C57 C59 H59 123.2 . . ?
C59 C60 C61 127.3(7) . . ?
C59 C60 S9 112.2(5) . . ?
C61 C60 S9 120.4(6) . . ?
C60 C61 C62 113.7(6) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 113.6(6) . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 114.1(7) . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
C64 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 114.3(7) . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 C66 114.1(8) . . ?
C64 C65 H65A 108.7 . . ?
C66 C65 H65A 108.7 . . ?
C64 C65 H65B 108.7 . . ?
C66 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 121.2(6) . . ?
C68 C67 S10 126.6(5) . . ?
C72 C67 S10 112.2(5) . . ?
C67 C68 C69 118.7(6) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 121.0(7) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 121.1(7) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C70 C71 C72 119.7(6) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 131.8(6) . . ?
C71 C72 C67 118.3(6) . . ?
C73 C72 C67 109.8(6) . . ?
C74 C73 C72 114.1(6) . . ?
C74 C73 S11 112.7(5) . . ?
C72 C73 S11 133.2(5) . . ?
C73 C74 C75 114.0(5) . . ?
C73 C74 S10 112.7(5) . . ?
C75 C74 S10 133.3(5) . . ?
C80 C75 C74 130.8(6) . . ?
C80 C75 C76 119.0(6) . . ?
C74 C75 C76 110.1(5) . . ?
C77 C76 C75 122.6(6) . . ?
C77 C76 S11 125.2(5) . . ?
C75 C76 S11 112.2(5) . . ?
C78 C77 C76 115.9(6) . . ?
C78 C77 H77 122.1 . . ?
C76 C77 H77 122.1 . . ?
C77 C78 C79 123.6(6) . . ?
C77 C78 S12 126.4(5) . . ?
C79 C78 S12 110.1(5) . . ?
C80 C79 C78 119.2(6) . . ?
C80 C79 C81 128.5(6) . . ?
C78 C79 C81 112.2(6) . . ?
C79 C80 C75 119.7(6) . . ?
C79 C80 H80 120.2 . . ?
C75 C80 H80 120.2 . . ?
C82 C81 C79 113.5(7) . . ?
C82 C81 H81 123.3 . . ?
C79 C81 H81 123.3 . . ?
C81 C82 C83 126.3(7) . . ?
C81 C82 S12 112.3(5) . . ?
C83 C82 S12 121.4(6) . . ?
C82 C83 C84 117.3(6) . . ?
C82 C83 H83A 108.0 . . ?
C84 C83 H83A 108.0 . . ?
C82 C83 H83B 108.0 . . ?
C84 C83 H83B 108.0 . . ?
H83A C83 H83B 107.2 . . ?
C85 C84 C83 113.9(7) . . ?
C85 C84 H84A 108.8 . . ?
C83 C84 H84A 108.8 . . ?
C85 C84 H84B 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C84 C85 C86 115.9(8) . . ?
C84 C85 H85A 108.3 . . ?
C86 C85 H85A 108.3 . . ?
C84 C85 H85B 108.3 . . ?
C86 C85 H85B 108.3 . . ?
H85A C85 H85B 107.4 . . ?
C87 C86 C85 115.0(9) . . ?
C87 C86 H86A 108.5 . . ?
C85 C86 H86A 108.5 . . ?
C87 C86 H86B 108.5 . . ?
C85 C86 H86B 108.5 . . ?
H86A C86 H86B 107.5 . . ?
C86 C87 C88 113.3(10) . . ?
C86 C87 H87A 108.9 . . ?
C88 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
C88 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

_refine_diff_density_max         1.217
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.144



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/p-xylene'
