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

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

data_inamori1602b
_database_code_depnum_ccdc_archive 'CCDC 1545555'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C32 H40 S3'
_chemical_formula_moiety         'C32 H40 S3'
_chemical_formula_weight         520.85
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.894(2)
_cell_length_b                   10.124(3)
_cell_length_c                   17.373(5)
_cell_angle_alpha                90.685(8)
_cell_angle_beta                 91.955(8)
_cell_angle_gamma                90.136(10)
_cell_volume                     1387.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2423
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      30.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            15443
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6209
_reflns_number_gt                5434
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1230
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6209
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0592P)²+0.3998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.55778(6) 0.41650(5) 0.92007(3) 0.02597(13) Uani 1 2 d . . .
S2 S 0.67962(6) 0.71090(5) 0.91732(3) 0.02670(13) Uani 1 2 d . . .
S3 S 0.49338(6) 0.17950(5) 0.80591(3) 0.02629(13) Uani 1 2 d . . .
C1 C 0.6273(2) 0.55877(18) 0.87695(10) 0.0230(4) Uani 1 2 d . . .
C2 C 0.6481(2) 0.54775(17) 0.79870(10) 0.0207(4) Uani 1 2 d . . .
C3 C 0.6005(2) 0.41764(17) 0.77059(10) 0.0208(4) Uani 1 2 d . . .
C4 C 0.5501(2) 0.33970(18) 0.83059(10) 0.0227(4) Uani 1 2 d . . .
C5 C 0.7332(2) 0.76682(18) 0.82616(10) 0.0232(4) Uani 1 2 d . . .
C6 C 0.7126(2) 0.66969(17) 0.76794(10) 0.0209(3) Uani 1 2 d . . .
C7 C 0.7571(2) 0.70180(18) 0.69294(10) 0.0215(4) Uani 1 2 d . . .
C8 C 0.8160(2) 0.82691(17) 0.67562(10) 0.0228(4) Uani 1 2 d . . .
C9 C 0.8314(2) 0.92177(18) 0.73500(11) 0.0264(4) Uani 1 2 d . . .
C10 C 0.7912(2) 0.89354(19) 0.80972(11) 0.0273(4) Uani 1 2 d . . .
C11 C 0.5350(2) 0.21317(18) 0.70988(10) 0.0221(4) Uani 1 2 d . . .
C12 C 0.5916(2) 0.34433(17) 0.69851(10) 0.0195(3) Uani 1 2 d . . .
C13 C 0.6295(2) 0.38051(17) 0.62344(10) 0.0209(4) Uani 1 2 d . . .
C14 C 0.6122(2) 0.29270(17) 0.56179(10) 0.0201(3) Uani 1 2 d . . .
C15 C 0.5552(2) 0.16393(18) 0.57558(10) 0.0246(4) Uani 1 2 d . . .
C16 C 0.5166(2) 0.12406(18) 0.64894(11) 0.0258(4) Uani 1 2 d . . .
C17 C 0.8641(2) 0.86269(18) 0.59470(11) 0.0260(4) Uani 1 2 d . . .
C18 C 0.8522(2) 0.75297(18) 0.53404(10) 0.0246(4) Uani 1 2 d . . .
C19 C 0.9076(2) 0.79772(19) 0.45511(10) 0.0263(4) Uani 1 2 d . . .
C20 C 0.8889(2) 0.69138(19) 0.39289(11) 0.0278(4) Uani 1 2 d . . .
C21 C 0.9404(2) 0.7386(2) 0.31384(11) 0.0287(4) Uani 1 2 d . . .
C22 C 0.9193(3) 0.6352(2) 0.24985(11) 0.0302(4) Uani 1 2 d . . .
C23 C 0.9688(3) 0.6852(2) 0.17126(11) 0.0360(5) Uani 1 2 d . . .
C24 C 0.9465(3) 0.5821(3) 0.10745(13) 0.0451(6) Uani 1 2 d . . .
C25 C 0.6574(3) 0.33927(18) 0.48233(10) 0.0245(4) Uani 1 2 d . . .
C26 C 0.6542(2) 0.23574(18) 0.41831(10) 0.0232(4) Uani 1 2 d . . .
C27 C 0.7121(2) 0.29032(19) 0.34186(10) 0.0247(4) Uani 1 2 d . . .
C28 C 0.7045(2) 0.18870(18) 0.27691(10) 0.0242(4) Uani 1 2 d . . .
C29 C 0.7664(2) 0.24088(18) 0.20072(10) 0.0250(4) Uani 1 2 d . . .
C30 C 0.7517(3) 0.13899(19) 0.13567(10) 0.0273(4) Uani 1 2 d . . .
C31 C 0.8120(3) 0.1911(2) 0.05947(11) 0.0332(5) Uani 1 2 d . . .
C32 C 0.7776(4) 0.0965(3) -0.00762(12) 0.0484(6) Uani 1 2 d . . .
H7 H 0.74668 0.63667 0.65323 0.0258 Uiso 1 2 calc R . .
H9 H 0.87057 1.00783 0.72344 0.0317 Uiso 1 2 calc R . .
H10 H 0.80271 0.95898 0.84921 0.0327 Uiso 1 2 calc R . .
H13 H 0.66817 0.46774 0.6145 0.0251 Uiso 1 2 calc R . .
H15 H 0.54292 0.10295 0.53377 0.0295 Uiso 1 2 calc R . .
H16 H 0.47799 0.03665 0.6574 0.0310 Uiso 1 2 calc R . .
H17A H 0.98208 0.8963 0.59712 0.0312 Uiso 1 2 calc R . .
H17B H 0.79039 0.93615 0.57715 0.0312 Uiso 1 2 calc R . .
H18A H 0.73374 0.72084 0.52944 0.0295 Uiso 1 2 calc R . .
H18B H 0.92432 0.67824 0.55113 0.0295 Uiso 1 2 calc R . .
H19A H 0.83931 0.87533 0.43936 0.0315 Uiso 1 2 calc R . .
H19B H 1.02777 0.82596 0.45939 0.0315 Uiso 1 2 calc R . .
H20A H 0.76933 0.66144 0.3894 0.0333 Uiso 1 2 calc R . .
H20B H 0.95968 0.61467 0.40783 0.0333 Uiso 1 2 calc R . .
H21A H 0.87146 0.81677 0.2998 0.0344 Uiso 1 2 calc R . .
H21B H 1.06055 0.76681 0.31739 0.0344 Uiso 1 2 calc R . .
H22A H 0.7995 0.60586 0.24658 0.0363 Uiso 1 2 calc R . .
H22B H 0.98983 0.55754 0.26321 0.0363 Uiso 1 2 calc R . .
H23A H 0.89872 0.76322 0.158 0.0432 Uiso 1 2 calc R . .
H23B H 1.08877 0.71402 0.17439 0.0432 Uiso 1 2 calc R . .
H24A H 0.98019 0.61983 0.05857 0.0541 Uiso 1 2 calc R . .
H24B H 1.01763 0.50537 0.11952 0.0541 Uiso 1 2 calc R . .
H24C H 0.82744 0.55459 0.10311 0.0541 Uiso 1 2 calc R . .
H25A H 0.77247 0.37841 0.48609 0.0294 Uiso 1 2 calc R . .
H25B H 0.57791 0.41061 0.46717 0.0294 Uiso 1 2 calc R . .
H26A H 0.53752 0.20064 0.41112 0.0279 Uiso 1 2 calc R . .
H26B H 0.7289 0.16156 0.43379 0.0279 Uiso 1 2 calc R . .
H27A H 0.63955 0.36628 0.32729 0.0297 Uiso 1 2 calc R . .
H27B H 0.82994 0.32308 0.34879 0.0297 Uiso 1 2 calc R . .
H28A H 0.58603 0.15775 0.26919 0.0291 Uiso 1 2 calc R . .
H28B H 0.77441 0.11168 0.29223 0.0291 Uiso 1 2 calc R . .
H29A H 0.69944 0.31981 0.18616 0.0299 Uiso 1 2 calc R . .
H29B H 0.88644 0.26849 0.20772 0.0299 Uiso 1 2 calc R . .
H30A H 0.81938 0.06035 0.15009 0.0327 Uiso 1 2 calc R . .
H30B H 0.63181 0.11085 0.12899 0.0327 Uiso 1 2 calc R . .
H31A H 0.75479 0.27601 0.04843 0.0399 Uiso 1 2 calc R . .
H31B H 0.93542 0.20856 0.06434 0.0399 Uiso 1 2 calc R . .
H32A H 0.81905 0.13524 -0.05489 0.0581 Uiso 1 2 calc R . .
H32B H 0.83613 0.01286 0.00229 0.0581 Uiso 1 2 calc R . .
H32C H 0.65539 0.08035 -0.01362 0.0581 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.7284(19) yes . .
S1 C4 1.7290(19) yes . .
S2 C1 1.7280(19) yes . .
S2 C5 1.7531(19) yes . .
S3 C4 1.7269(19) yes . .
S3 C11 1.7486(19) yes . .
C1 C2 1.378(2) yes . .
C2 C3 1.444(2) yes . .
C2 C6 1.449(2) yes . .
C3 C4 1.383(3) yes . .
C3 C12 1.448(2) yes . .
C5 C6 1.407(2) yes . .
C5 C10 1.397(3) yes . .
C6 C7 1.403(3) yes . .
C7 C8 1.388(3) yes . .
C8 C9 1.403(3) yes . .
C8 C17 1.517(3) yes . .
C9 C10 1.380(3) yes . .
C11 C12 1.418(3) yes . .
C11 C16 1.386(3) yes . .
C12 C13 1.401(2) yes . .
C13 C14 1.387(2) yes . .
C14 C15 1.404(3) yes . .
C14 C25 1.518(3) yes . .
C15 C16 1.385(3) yes . .
C17 C18 1.523(3) yes . .
C18 C19 1.527(3) yes . .
C19 C20 1.520(3) yes . .
C20 C21 1.527(3) yes . .
C21 C22 1.522(3) yes . .
C22 C23 1.525(3) yes . .
C23 C24 1.519(3) yes . .
C25 C26 1.519(3) yes . .
C26 C27 1.528(3) yes . .
C27 C28 1.517(3) yes . .
C28 C29 1.526(3) yes . .
C29 C30 1.522(3) yes . .
C30 C31 1.522(3) yes . .
C31 C32 1.516(3) yes . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C4 88.85(9) yes . . .
C1 S2 C5 89.44(9) yes . . .
C4 S3 C11 89.35(9) yes . . .
S1 C1 S2 129.89(11) yes . . .
S1 C1 C2 114.80(14) yes . . .
S2 C1 C2 115.28(14) yes . . .
C1 C2 C3 111.00(16) yes . . .
C1 C2 C6 111.06(15) yes . . .
C3 C2 C6 137.94(16) yes . . .
C2 C3 C4 110.40(15) yes . . .
C2 C3 C12 138.84(16) yes . . .
C4 C3 C12 110.75(15) yes . . .
S1 C4 S3 129.40(11) yes . . .
S1 C4 C3 114.91(14) yes . . .
S3 C4 C3 115.67(13) yes . . .
S2 C5 C6 113.19(13) yes . . .
S2 C5 C10 125.59(14) yes . . .
C6 C5 C10 121.23(16) yes . . .
C2 C6 C5 111.02(15) yes . . .
C2 C6 C7 130.69(16) yes . . .
C5 C6 C7 118.28(16) yes . . .
C6 C7 C8 121.28(16) yes . . .
C7 C8 C9 118.65(16) yes . . .
C7 C8 C17 121.69(15) yes . . .
C9 C8 C17 119.66(16) yes . . .
C8 C9 C10 121.84(17) yes . . .
C5 C10 C9 118.70(17) yes . . .
S3 C11 C12 113.34(13) yes . . .
S3 C11 C16 125.33(14) yes . . .
C12 C11 C16 121.33(16) yes . . .
C3 C12 C11 110.88(15) yes . . .
C3 C12 C13 131.53(16) yes . . .
C11 C12 C13 117.58(16) yes . . .
C12 C13 C14 121.91(16) yes . . .
C13 C14 C15 118.63(16) yes . . .
C13 C14 C25 118.67(15) yes . . .
C15 C14 C25 122.70(15) yes . . .
C14 C15 C16 121.30(16) yes . . .
C11 C16 C15 119.24(17) yes . . .
C8 C17 C18 116.76(15) yes . . .
C17 C18 C19 112.80(15) yes . . .
C18 C19 C20 113.58(16) yes . . .
C19 C20 C21 113.03(16) yes . . .
C20 C21 C22 114.32(16) yes . . .
C21 C22 C23 113.38(17) yes . . .
C22 C23 C24 113.24(19) yes . . .
C14 C25 C26 116.67(15) yes . . .
C25 C26 C27 112.67(15) yes . . .
C26 C27 C28 113.11(16) yes . . .
C27 C28 C29 113.65(15) yes . . .
C28 C29 C30 112.78(15) yes . . .
C29 C30 C31 112.90(16) yes . . .
C30 C31 C32 113.19(18) yes . . .
C6 C7 H7 119.362 no . . .
C8 C7 H7 119.361 no . . .
C8 C9 H9 119.081 no . . .
C10 C9 H9 119.082 no . . .
C5 C10 H10 120.651 no . . .
C9 C10 H10 120.654 no . . .
C12 C13 H13 119.047 no . . .
C14 C13 H13 119.040 no . . .
C14 C15 H15 119.349 no . . .
C16 C15 H15 119.348 no . . .
C11 C16 H16 120.383 no . . .
C15 C16 H16 120.382 no . . .
C8 C17 H17A 108.101 no . . .
C8 C17 H17B 108.109 no . . .
C18 C17 H17A 108.108 no . . .
C18 C17 H17B 108.102 no . . .
H17A C17 H17B 107.296 no . . .
C17 C18 H18A 109.033 no . . .
C17 C18 H18B 109.030 no . . .
C19 C18 H18A 109.028 no . . .
C19 C18 H18B 109.029 no . . .
H18A C18 H18B 107.797 no . . .
C18 C19 H19A 108.850 no . . .
C18 C19 H19B 108.849 no . . .
C20 C19 H19A 108.847 no . . .
C20 C19 H19B 108.850 no . . .
H19A C19 H19B 107.705 no . . .
C19 C20 H20A 108.976 no . . .
C19 C20 H20B 108.975 no . . .
C21 C20 H20A 108.976 no . . .
C21 C20 H20B 108.981 no . . .
H20A C20 H20B 107.774 no . . .
C20 C21 H21A 108.683 no . . .
C20 C21 H21B 108.677 no . . .
C22 C21 H21A 108.672 no . . .
C22 C21 H21B 108.671 no . . .
H21A C21 H21B 107.614 no . . .
C21 C22 H22A 108.902 no . . .
C21 C22 H22B 108.897 no . . .
C23 C22 H22A 108.887 no . . .
C23 C22 H22B 108.893 no . . .
H22A C22 H22B 107.728 no . . .
C22 C23 H23A 108.933 no . . .
C22 C23 H23B 108.935 no . . .
C24 C23 H23A 108.926 no . . .
C24 C23 H23B 108.925 no . . .
H23A C23 H23B 107.742 no . . .
C23 C24 H24A 109.470 no . . .
C23 C24 H24B 109.462 no . . .
C23 C24 H24C 109.470 no . . .
H24A C24 H24B 109.483 no . . .
H24A C24 H24C 109.469 no . . .
H24B C24 H24C 109.475 no . . .
C14 C25 H25A 108.125 no . . .
C14 C25 H25B 108.129 no . . .
C26 C25 H25A 108.130 no . . .
C26 C25 H25B 108.124 no . . .
H25A C25 H25B 107.310 no . . .
C25 C26 H26A 109.054 no . . .
C25 C26 H26B 109.052 no . . .
C27 C26 H26A 109.063 no . . .
C27 C26 H26B 109.064 no . . .
H26A C26 H26B 107.819 no . . .
C26 C27 H27A 108.960 no . . .
C26 C27 H27B 108.953 no . . .
C28 C27 H27A 108.960 no . . .
C28 C27 H27B 108.964 no . . .
H27A C27 H27B 107.761 no . . .
C27 C28 H28A 108.835 no . . .
C27 C28 H28B 108.828 no . . .
C29 C28 H28A 108.835 no . . .
C29 C28 H28B 108.835 no . . .
H28A C28 H28B 107.694 no . . .
C28 C29 H29A 109.031 no . . .
C28 C29 H29B 109.026 no . . .
C30 C29 H29A 109.036 no . . .
C30 C29 H29B 109.042 no . . .
H29A C29 H29B 107.810 no . . .
C29 C30 H30A 109.008 no . . .
C29 C30 H30B 109.009 no . . .
C31 C30 H30A 109.007 no . . .
C31 C30 H30B 109.004 no . . .
H30A C30 H30B 107.789 no . . .
C30 C31 H31A 108.944 no . . .
C30 C31 H31B 108.934 no . . .
C32 C31 H31A 108.940 no . . .
C32 C31 H31B 108.944 no . . .
H31A C31 H31B 107.754 no . . .
C31 C32 H32A 109.470 no . . .
C31 C32 H32B 109.474 no . . .
C31 C32 H32C 109.470 no . . .
H32A C32 H32B 109.475 no . . .
H32A C32 H32C 109.469 no . . .
H32B C32 H32C 109.469 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C4 S3 179.32(14) no . . . .
C1 S1 C4 C3 0.90(12) no . . . .
C4 S1 C1 S2 -179.72(14) no . . . .
C4 S1 C1 C2 -1.54(12) no . . . .
C1 S2 C5 C6 -0.74(12) no . . . .
C1 S2 C5 C10 179.33(14) no . . . .
C5 S2 C1 S1 178.22(14) no . . . .
C5 S2 C1 C2 0.04(12) no . . . .
C4 S3 C11 C12 0.30(12) no . . . .
C4 S3 C11 C16 -179.76(14) no . . . .
C11 S3 C4 S1 -178.98(14) no . . . .
C11 S3 C4 C3 -0.57(12) no . . . .
S1 C1 C2 C3 1.78(18) no . . . .
S1 C1 C2 C6 -177.83(10) no . . . .
S2 C1 C2 C3 -179.76(10) no . . . .
S2 C1 C2 C6 0.63(18) no . . . .
C1 C2 C3 C4 -1.05(19) no . . . .
C1 C2 C3 C12 179.79(17) no . . . .
C1 C2 C6 C5 -1.16(19) no . . . .
C1 C2 C6 C7 177.79(15) no . . . .
C3 C2 C6 C5 179.39(18) no . . . .
C3 C2 C6 C7 -1.7(3) no . . . .
C6 C2 C3 C4 178.40(18) no . . . .
C6 C2 C3 C12 -0.8(4) no . . . .
C2 C3 C4 S1 -0.09(19) no . . . .
C2 C3 C4 S3 -178.73(12) no . . . .
C2 C3 C12 C11 178.73(18) no . . . .
C2 C3 C12 C13 -0.7(3) no . . . .
C4 C3 C12 C11 -0.42(19) no . . . .
C4 C3 C12 C13 -179.85(15) no . . . .
C12 C3 C4 S1 179.32(12) no . . . .
C12 C3 C4 S3 0.67(19) no . . . .
S2 C5 C6 C2 1.21(17) no . . . .
S2 C5 C6 C7 -177.88(10) no . . . .
S2 C5 C10 C9 178.74(11) no . . . .
C6 C5 C10 C9 -1.2(3) no . . . .
C10 C5 C6 C2 -178.85(15) no . . . .
C10 C5 C6 C7 2.1(2) no . . . .
C2 C6 C7 C8 179.51(15) no . . . .
C5 C6 C7 C8 -1.6(2) no . . . .
C6 C7 C8 C9 0.3(2) no . . . .
C6 C7 C8 C17 -179.89(14) no . . . .
C7 C8 C9 C10 0.6(3) no . . . .
C7 C8 C17 C18 -2.7(2) no . . . .
C9 C8 C17 C18 177.14(14) no . . . .
C17 C8 C9 C10 -179.20(14) no . . . .
C8 C9 C10 C5 -0.2(3) no . . . .
S3 C11 C12 C3 0.01(17) no . . . .
S3 C11 C12 C13 179.53(10) no . . . .
S3 C11 C16 C15 -179.61(11) no . . . .
C12 C11 C16 C15 0.3(3) no . . . .
C16 C11 C12 C3 -179.93(15) no . . . .
C16 C11 C12 C13 -0.4(2) no . . . .
C3 C12 C13 C14 179.69(15) no . . . .
C11 C12 C13 C14 0.3(2) no . . . .
C12 C13 C14 C15 -0.1(2) no . . . .
C12 C13 C14 C25 -179.47(13) no . . . .
C13 C14 C15 C16 0.0(2) no . . . .
C13 C14 C25 C26 173.74(14) no . . . .
C15 C14 C25 C26 -5.6(2) no . . . .
C25 C14 C15 C16 179.35(14) no . . . .
C14 C15 C16 C11 -0.1(3) no . . . .
C8 C17 C18 C19 -178.49(13) no . . . .
C17 C18 C19 C20 -177.29(13) no . . . .
C18 C19 C20 C21 178.51(13) no . . . .
C19 C20 C21 C22 -178.70(13) no . . . .
C20 C21 C22 C23 179.08(14) no . . . .
C21 C22 C23 C24 -179.64(14) no . . . .
C14 C25 C26 C27 -176.43(13) no . . . .
C25 C26 C27 C28 -178.33(13) no . . . .
C26 C27 C28 C29 -178.45(13) no . . . .
C27 C28 C29 C30 -177.87(13) no . . . .
C28 C29 C30 C31 179.55(13) no . . . .
C29 C30 C31 C32 -172.85(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C2 C13 3.465(3) no . .
C3 C7 3.437(3) no . .
C5 C8 2.791(3) no . .
C6 C9 2.789(3) no . .
C7 C10 2.797(3) no . .
C7 C13 3.586(3) no . .
C7 C18 2.937(3) no . .
C11 C14 2.792(3) no . .
C12 C15 2.800(3) no . .
C13 C16 2.788(3) no . .
C15 C26 2.966(3) no . .
S1 S1 3.3870(10) no . 2_667
C9 C16 3.528(3) no . 1_565
C16 C9 3.528(3) no . 1_545
S2 H10 2.9649 no . .
S3 H16 2.9414 no . .
C2 H7 2.8264 no . .
C2 H13 3.3008 no . .
C3 H7 3.2654 no . .
C3 H13 2.8331 no . .
C5 H7 3.2713 no . .
C5 H9 3.2463 no . .
C6 H10 3.3017 no . .
C6 H13 3.3484 no . .
C7 H9 3.2556 no . .
C7 H13 2.7955 no . .
C7 H17A 3.1729 no . .
C7 H17B 3.1452 no . .
C7 H18A 2.8490 no . .
C7 H18B 2.8424 no . .
C8 H10 3.2893 no . .
C8 H18A 2.8006 no . .
C8 H18B 2.7801 no . .
C9 H7 3.2596 no . .
C9 H17A 2.7204 no . .
C9 H17B 2.7560 no . .
C11 H13 3.2714 no . .
C11 H15 3.2468 no . .
C12 H7 3.3139 no . .
C12 H16 3.3027 no . .
C13 H7 2.7881 no . .
C13 H15 3.2565 no . .
C13 H25A 2.6740 no . .
C13 H25B 2.7521 no . .
C14 H16 3.2881 no . .
C14 H26A 2.8110 no . .
C14 H26B 2.7625 no . .
C15 H13 3.2572 no . .
C15 H25A 3.2122 no . .
C15 H25B 3.1544 no . .
C15 H26A 2.8843 no . .
C15 H26B 2.8595 no . .
C17 H7 2.6906 no . .
C17 H9 2.6604 no . .
C17 H19A 2.7037 no . .
C17 H19B 2.7426 no . .
C18 H7 2.5573 no . .
C18 H13 3.5524 no . .
C18 H20A 2.7259 no . .
C18 H20B 2.7471 no . .
C19 H17A 2.6959 no . .
C19 H17B 2.7175 no . .
C19 H21A 2.7128 no . .
C19 H21B 2.7314 no . .
C20 H18A 2.7201 no . .
C20 H18B 2.7586 no . .
C20 H22A 2.7442 no . .
C20 H22B 2.7571 no . .
C21 H19A 2.7131 no . .
C21 H19B 2.7346 no . .
C21 H23A 2.7306 no . .
C21 H23B 2.7357 no . .
C22 H20A 2.7443 no . .
C22 H20B 2.7626 no . .
C22 H24A 3.3757 no . .
C22 H24B 2.7407 no . .
C22 H24C 2.7408 no . .
C23 H21A 2.7206 no . .
C23 H21B 2.7338 no . .
C24 H22A 2.7251 no . .
C24 H22B 2.7303 no . .
C24 H31A 3.5696 no . .
C25 H13 2.6242 no . .
C25 H15 2.7268 no . .
C25 H27A 2.7095 no . .
C25 H27B 2.7335 no . .
C26 H15 2.6042 no . .
C26 H28A 2.7347 no . .
C26 H28B 2.7124 no . .
C27 H25A 2.6766 no . .
C27 H25B 2.7284 no . .
C27 H29A 2.7234 no . .
C27 H29B 2.7536 no . .
C28 H26A 2.7189 no . .
C28 H26B 2.7428 no . .
C28 H30A 2.7273 no . .
C28 H30B 2.7209 no . .
C29 H27A 2.7459 no . .
C29 H27B 2.7240 no . .
C29 H31A 2.6722 no . .
C29 H31B 2.7747 no . .
C30 H28A 2.7062 no . .
C30 H28B 2.7371 no . .
C30 H32A 3.3707 no . .
C30 H32B 2.7356 no . .
C30 H32C 2.7356 no . .
C31 H29A 2.7209 no . .
C31 H29B 2.7274 no . .
C32 H30A 2.7772 no . .
C32 H30B 2.6753 no . .
H7 H13 1.9238 no . .
H7 H17A 3.3874 no . .
H7 H17B 3.3439 no . .
H7 H18A 2.3218 no . .
H7 H18B 2.3397 no . .
H9 H10 2.3260 no . .
H9 H17A 2.6350 no . .
H9 H17B 2.6889 no . .
H13 H18A 3.0256 no . .
H13 H18B 3.1670 no . .
H13 H25A 2.5599 no . .
H13 H25B 2.6892 no . .
H15 H16 2.3312 no . .
H15 H25A 3.4469 no . .
H15 H25B 3.3499 no . .
H15 H26A 2.3590 no . .
H15 H26B 2.3914 no . .
H17A H18A 2.8561 no . .
H17A H18B 2.3767 no . .
H17A H19A 2.9328 no . .
H17A H19B 2.5263 no . .
H17B H18A 2.3592 no . .
H17B H18B 2.8562 no . .
H17B H19A 2.5075 no . .
H17B H19B 3.0262 no . .
H18A H19A 2.3940 no . .
H18A H19B 2.8657 no . .
H18A H20A 2.5243 no . .
H18A H20B 3.0020 no . .
H18A H25A 3.5551 no . .
H18A H25B 3.5155 no . .
H18B H19A 2.8658 no . .
H18B H19B 2.3630 no . .
H18B H20A 3.0287 no . .
H18B H20B 2.5884 no . .
H18B H25A 3.4259 no . .
H19A H20A 2.3801 no . .
H19A H20B 2.8601 no . .
H19A H21A 2.5105 no . .
H19A H21B 2.9922 no . .
H19B H20A 2.8602 no . .
H19B H20B 2.3629 no . .
H19B H21A 2.9963 no . .
H19B H21B 2.5535 no . .
H20A H21A 2.3842 no . .
H20A H21B 2.8643 no . .
H20A H22A 2.5568 no . .
H20A H22B 3.0259 no . .
H20A H25A 3.3386 no . .
H20A H25B 3.2804 no . .
H20A H27A 3.3131 no . .
H20A H27B 3.5264 no . .
H20B H21A 2.8642 no . .
H20B H21B 2.3691 no . .
H20B H22A 3.0342 no . .
H20B H22B 2.5904 no . .
H20B H25A 3.1547 no . .
H20B H27B 3.2647 no . .
H21A H22A 2.3767 no . .
H21A H22B 2.8597 no . .
H21A H23A 2.5325 no . .
H21A H23B 2.9968 no . .
H21B H22A 2.8597 no . .
H21B H22B 2.3659 no . .
H21B H23A 3.0095 no . .
H21B H23B 2.5522 no . .
H22A H23A 2.3780 no . .
H22A H23B 2.8640 no . .
H22A H24B 3.0144 no . .
H22A H24C 2.5569 no . .
H22A H27A 3.1034 no . .
H22A H27B 3.3916 no . .
H22A H29A 3.1580 no . .
H22A H29B 3.5470 no . .
H22B H23A 2.8641 no . .
H22B H23B 2.3740 no . .
H22B H24B 2.5623 no . .
H22B H24C 3.0224 no . .
H22B H27A 3.5875 no . .
H22B H27B 3.1043 no . .
H22B H29A 3.5393 no . .
H22B H29B 3.1666 no . .
H23A H24A 2.3506 no . .
H23A H24B 2.8559 no . .
H23A H24C 2.3658 no . .
H23B H24A 2.3506 no . .
H23B H24B 2.3657 no . .
H23B H24C 2.8559 no . .
H24B H29A 3.3773 no . .
H24B H29B 3.0588 no . .
H24B H31A 3.3100 no . .
H24B H31B 3.2015 no . .
H24C H29A 2.9871 no . .
H24C H29B 3.4619 no . .
H24C H31A 3.0129 no . .
H25A H26A 2.8528 no . .
H25A H26B 2.3857 no . .
H25A H27A 2.9190 no . .
H25A H27B 2.5005 no . .
H25B H26A 2.3442 no . .
H25B H26B 2.8533 no . .
H25B H27A 2.5297 no . .
H25B H27B 3.0359 no . .
H26A H27A 2.3904 no . .
H26A H27B 2.8682 no . .
H26A H28A 2.5406 no . .
H26A H28B 2.9666 no . .
H26B H27A 2.8682 no . .
H26B H27B 2.3713 no . .
H26B H28A 3.0377 no . .
H26B H28B 2.5424 no . .
H27A H28A 2.3602 no . .
H27A H28B 2.8581 no . .
H27A H29A 2.5513 no . .
H27A H29B 3.0544 no . .
H27B H28A 2.8581 no . .
H27B H28B 2.3779 no . .
H27B H29A 2.9739 no . .
H27B H29B 2.5601 no . .
H28A H29A 2.3900 no . .
H28A H29B 2.8652 no . .
H28A H30A 2.9777 no . .
H28A H30B 2.5143 no . .
H28B H29A 2.8654 no . .
H28B H29B 2.3655 no . .
H28B H30A 2.5542 no . .
H28B H30B 3.0152 no . .
H29A H30A 2.8640 no . .
H29A H30B 2.3781 no . .
H29A H31A 2.4819 no . .
H29A H31B 3.0724 no . .
H29B H30A 2.3731 no . .
H29B H30B 2.8641 no . .
H29B H31A 2.9246 no . .
H29B H31B 2.5987 no . .
H30A H31A 2.8605 no . .
H30A H31B 2.3345 no . .
H30A H32B 2.6145 no . .
H30A H32C 3.0935 no . .
H30B H31A 2.4162 no . .
H30B H31B 2.8605 no . .
H30B H32A 3.5763 no . .
H30B H32B 2.9374 no . .
H30B H32C 2.5063 no . .
H31A H32A 2.3484 no . .
H31A H32B 2.8540 no . .
H31A H32C 2.3634 no . .
H31B H32A 2.3485 no . .
H31B H32B 2.3635 no . .
H31B H32C 2.8540 no . .
S1 H23B 3.5357 no . 2_766
S1 H24B 3.5340 no . 2_766
S1 H24C 3.0688 no . 2_666
S1 H31A 3.0437 no . 1_556
S1 H32A 3.5423 no . 1_556
S2 H24A 3.4883 no . 1_556
S2 H24B 3.3183 no . 2_766
S2 H29A 3.4492 no . 2_666
S2 H30B 3.1414 no . 2_666
S2 H31A 3.5028 no . 2_666
S2 H31B 3.1490 no . 2_766
S2 H32B 3.5779 no . 1_566
S3 H10 3.3843 no . 1_545
S3 H21A 3.3629 no . 2_666
S3 H22A 3.2903 no . 2_666
S3 H23A 3.2313 no . 2_666
S3 H23B 3.4721 no . 2_766
S3 H30A 3.5666 no . 2_656
S3 H30B 3.3225 no . 2_656
S3 H32A 3.5021 no . 1_556
S3 H32C 3.5044 no . 1_556
C1 H24B 2.8772 no . 2_766
C1 H29A 3.0365 no . 2_666
C2 H22B 3.2649 no . 2_766
C2 H23B 3.3981 no . 2_766
C2 H24B 3.0067 no . 2_766
C2 H27A 3.2278 no . 2_666
C2 H29A 3.0741 no . 2_666
C3 H22A 3.1695 no . 2_666
C3 H22B 3.3158 no . 2_766
C3 H23B 2.9313 no . 2_766
C3 H24B 3.5915 no . 2_766
C3 H27A 3.3402 no . 2_666
C4 H22A 3.0806 no . 2_666
C4 H23B 2.9071 no . 2_766
C4 H24C 3.4022 no . 2_666
C4 H32A 3.5469 no . 1_556
C5 H24B 3.5093 no . 2_766
C5 H28A 3.0710 no . 2_666
C5 H29A 3.5226 no . 2_666
C5 H29B 3.1000 no . 2_766
C5 H30B 3.2541 no . 2_666
C5 H31B 3.1890 no . 2_766
C6 H22B 3.3447 no . 2_766
C6 H24B 3.3640 no . 2_766
C6 H27A 3.2034 no . 2_666
C6 H28A 2.9944 no . 2_666
C6 H29A 3.3764 no . 2_666
C6 H29B 3.2377 no . 2_766
C7 H22B 3.3816 no . 2_766
C7 H26A 3.0688 no . 2_666
C7 H27A 3.2107 no . 2_666
C7 H27B 3.3731 no . 2_766
C7 H28A 3.1475 no . 2_666
C7 H29B 3.2619 no . 2_766
C8 H16 3.4224 no . 1_565
C8 H26A 3.1360 no . 2_666
C8 H27B 3.2223 no . 2_766
C8 H28A 3.3496 no . 2_666
C8 H28B 3.3184 no . 2_766
C8 H29B 3.2080 no . 2_766
C9 H16 3.2784 no . 1_565
C9 H21B 3.4068 no . 2_776
C9 H28A 3.3881 no . 2_666
C9 H28B 3.1817 no . 2_766
C9 H29B 3.0947 no . 2_766
C9 H30A 3.3513 no . 2_766
C10 H28A 3.2729 no . 2_666
C10 H29B 3.0527 no . 2_766
C10 H30A 3.1614 no . 2_766
C10 H30B 3.5394 no . 2_666
C10 H31B 3.2024 no . 2_766
C10 H32A 3.3755 no . 1_566
C10 H32B 3.5494 no . 1_566
C11 H9 3.3750 no . 1_545
C11 H20A 3.1844 no . 2_666
C11 H21A 3.2203 no . 2_666
C11 H21B 3.2499 no . 2_766
C11 H22A 3.3205 no . 2_666
C11 H23B 3.5991 no . 2_766
C12 H20A 3.1864 no . 2_666
C12 H21B 2.9901 no . 2_766
C12 H22A 3.3003 no . 2_666
C12 H22B 3.4878 no . 2_766
C12 H23B 3.3539 no . 2_766
C12 H27A 3.4807 no . 2_666
C13 H20A 3.1757 no . 2_666
C13 H20B 3.3066 no . 2_766
C13 H21B 3.0249 no . 2_766
C13 H22B 3.5858 no . 2_766
C13 H25B 3.0905 no . 2_666
C13 H27A 3.4515 no . 2_666
C14 H18A 3.1122 no . 2_666
C14 H19B 3.1196 no . 2_766
C14 H20A 3.1901 no . 2_666
C14 H20B 3.5255 no . 2_766
C14 H21B 3.3330 no . 2_766
C14 H25B 3.3962 no . 2_666
C15 H15 3.3581 no . 2_656
C15 H17B 2.9636 no . 1_545
C15 H18A 3.1101 no . 2_666
C15 H19A 3.1402 no . 2_666
C15 H19B 3.3691 no . 2_766
C15 H20A 3.1878 no . 2_666
C15 H21B 3.5667 no . 2_766
C16 H9 3.2668 no . 1_545
C16 H17B 3.1610 no . 1_545
C16 H19A 3.1548 no . 2_666
C16 H20A 3.1953 no . 2_666
C16 H21A 3.2738 no . 2_666
C16 H21B 3.5408 no . 2_766
C16 H26A 3.4582 no . 2_656
C16 H28A 3.3143 no . 2_656
C16 H28B 3.4944 no . 2_656
C17 H19B 3.4148 no . 2_776
C17 H26A 3.2310 no . 2_666
C17 H26B 3.2765 no . 2_766
C17 H27B 3.1996 no . 2_766
C17 H28B 3.4161 no . 2_766
C18 H25A 3.2780 no . 2_766
C18 H26A 3.2849 no . 2_666
C18 H26B 3.4411 no . 2_766
C18 H27B 3.2754 no . 2_766
C19 H17A 3.3595 no . 2_776
C19 H25A 3.2386 no . 2_766
C19 H26B 3.4241 no . 2_766
C20 H25A 3.4245 no . 2_766
C21 H9 3.0541 no . 2_776
C23 H32A 3.2405 no . 2_765
C24 H24A 3.5793 no . 2_765
C24 H32A 3.5496 no . 2_765
C25 H18A 3.1447 no . 2_666
C25 H18B 3.3768 no . 2_766
C25 H19B 3.1446 no . 2_766
C25 H20B 3.5460 no . 2_766
C25 H25B 3.2730 no . 2_666
C26 H16 3.1985 no . 2_656
C26 H17A 3.1880 no . 2_766
C26 H18A 3.2530 no . 2_666
C26 H18B 3.4587 no . 2_766
C26 H19B 3.2987 no . 2_766
C27 H17A 3.2276 no . 2_766
C27 H18B 3.3783 no . 2_766
C28 H16 2.9567 no . 2_656
C28 H17A 3.3669 no . 2_766
C31 H24A 3.2967 no . 2_765
C32 H10 2.8490 no . 1_544
C32 H24A 3.5827 no . 2_765
C32 H32B 3.2451 no . 2_755
H7 H22B 3.1908 no . 2_766
H7 H25B 3.2823 no . 2_666
H7 H26A 2.9809 no . 2_666
H7 H27A 3.0790 no . 2_666
H7 H27B 3.3672 no . 2_766
H9 C11 3.3750 no . 1_565
H9 C16 3.2668 no . 1_565
H9 C21 3.0541 no . 2_776
H9 H16 3.2824 no . 1_565
H9 H21A 2.7421 no . 2_776
H9 H21B 2.4625 no . 2_776
H9 H23A 3.5415 no . 2_776
H9 H23B 3.3199 no . 2_776
H9 H28B 3.0744 no . 2_766
H9 H29B 3.5895 no . 2_766
H9 H30A 3.3123 no . 2_766
H10 S3 3.3843 no . 1_565
H10 C32 2.8490 no . 1_566
H10 H23B 3.4505 no . 2_776
H10 H29B 3.5272 no . 2_766
H10 H30A 2.9896 no . 2_766
H10 H30B 3.5343 no . 2_666
H10 H31B 3.0449 no . 2_766
H10 H32A 2.4270 no . 1_566
H10 H32B 2.7123 no . 1_566
H10 H32C 2.9440 no . 1_566
H13 H20B 3.0916 no . 2_766
H13 H21B 3.3975 no . 2_766
H13 H22B 3.3900 no . 2_766
H13 H25B 2.6774 no . 2_666
H13 H27A 3.1453 no . 2_666
H15 C15 3.3581 no . 2_656
H15 H15 2.4622 no . 2_656
H15 H16 3.5923 no . 2_656
H15 H17B 2.6798 no . 1_545
H15 H17B 3.2285 no . 2_666
H15 H18A 3.0099 no . 2_666
H15 H19A 3.0767 no . 2_666
H15 H19B 3.4605 no . 2_766
H15 H26A 3.2970 no . 2_656
H15 H26B 3.4906 no . 2_656
H16 C8 3.4224 no . 1_545
H16 C9 3.2784 no . 1_545
H16 C26 3.1985 no . 2_656
H16 C28 2.9567 no . 2_656
H16 H9 3.2824 no . 1_545
H16 H15 3.5923 no . 2_656
H16 H17B 3.0451 no . 1_545
H16 H19A 3.1068 no . 2_666
H16 H21A 3.2399 no . 2_666
H16 H26A 2.6691 no . 2_656
H16 H26B 2.9893 no . 2_656
H16 H28A 2.4197 no . 2_656
H16 H28B 2.6696 no . 2_656
H17A C19 3.3595 no . 2_776
H17A C26 3.1880 no . 2_766
H17A C27 3.2276 no . 2_766
H17A C28 3.3669 no . 2_766
H17A H19A 2.7957 no . 2_776
H17A H19B 2.9898 no . 2_776
H17A H21A 3.5639 no . 2_776
H17A H26B 2.4329 no . 2_766
H17A H27B 2.8264 no . 2_766
H17A H28B 2.6737 no . 2_766
H17B C15 2.9636 no . 1_565
H17B C16 3.1610 no . 1_565
H17B H15 2.6798 no . 1_565
H17B H15 3.2285 no . 2_666
H17B H16 3.0451 no . 1_565
H17B H19A 3.5090 no . 2_776
H17B H19B 2.8890 no . 2_776
H17B H26A 2.9470 no . 2_666
H17B H26B 3.4213 no . 1_565
H18A C14 3.1122 no . 2_666
H18A C15 3.1101 no . 2_666
H18A C25 3.1447 no . 2_666
H18A C26 3.2530 no . 2_666
H18A H15 3.0099 no . 2_666
H18A H25B 2.7969 no . 2_666
H18A H26A 2.5343 no . 2_666
H18B C25 3.3768 no . 2_766
H18B C26 3.4587 no . 2_766
H18B C27 3.3783 no . 2_766
H18B H20B 3.1875 no . 2_766
H18B H25A 2.5649 no . 2_766
H18B H26B 3.1800 no . 2_766
H18B H27B 2.5606 no . 2_766
H19A C15 3.1402 no . 2_666
H19A C16 3.1548 no . 2_666
H19A H15 3.0767 no . 2_666
H19A H16 3.1068 no . 2_666
H19A H17A 2.7957 no . 2_776
H19A H17B 3.5090 no . 2_776
H19A H26B 3.0298 no . 1_565
H19A H28B 3.5475 no . 1_565
H19B C14 3.1196 no . 2_766
H19B C15 3.3691 no . 2_766
H19B C17 3.4148 no . 2_776
H19B C25 3.1446 no . 2_766
H19B C26 3.2987 no . 2_766
H19B H15 3.4605 no . 2_766
H19B H17A 2.9898 no . 2_776
H19B H17B 2.8890 no . 2_776
H19B H25A 2.7614 no . 2_766
H19B H26B 2.6266 no . 2_766
H20A C11 3.1844 no . 2_666
H20A C12 3.1864 no . 2_666
H20A C13 3.1757 no . 2_666
H20A C14 3.1901 no . 2_666
H20A C15 3.1878 no . 2_666
H20A C16 3.1953 no . 2_666
H20B C13 3.3066 no . 2_766
H20B C14 3.5255 no . 2_766
H20B C25 3.5460 no . 2_766
H20B H13 3.0916 no . 2_766
H20B H18B 3.1875 no . 2_766
H20B H25A 2.7572 no . 2_766
H21A S3 3.3629 no . 2_666
H21A C11 3.2203 no . 2_666
H21A C16 3.2738 no . 2_666
H21A H9 2.7421 no . 2_776
H21A H16 3.2399 no . 2_666
H21A H17A 3.5639 no . 2_776
H21A H28B 3.0875 no . 1_565
H21B C9 3.4068 no . 2_776
H21B C11 3.2499 no . 2_766
H21B C12 2.9901 no . 2_766
H21B C13 3.0249 no . 2_766
H21B C14 3.3330 no . 2_766
H21B C15 3.5667 no . 2_766
H21B C16 3.5408 no . 2_766
H21B H9 2.4625 no . 2_776
H21B H13 3.3975 no . 2_766
H22A S3 3.2903 no . 2_666
H22A C3 3.1695 no . 2_666
H22A C4 3.0806 no . 2_666
H22A C11 3.3205 no . 2_666
H22A C12 3.3003 no . 2_666
H22B C2 3.2649 no . 2_766
H22B C3 3.3158 no . 2_766
H22B C6 3.3447 no . 2_766
H22B C7 3.3816 no . 2_766
H22B C12 3.4878 no . 2_766
H22B C13 3.5858 no . 2_766
H22B H7 3.1908 no . 2_766
H22B H13 3.3900 no . 2_766
H23A S3 3.2313 no . 2_666
H23A H9 3.5415 no . 2_776
H23A H30A 3.0780 no . 1_565
H23A H32A 3.0878 no . 2_765
H23B S1 3.5357 no . 2_766
H23B S3 3.4721 no . 2_766
H23B C2 3.3981 no . 2_766
H23B C3 2.9313 no . 2_766
H23B C4 2.9071 no . 2_766
H23B C11 3.5991 no . 2_766
H23B C12 3.3539 no . 2_766
H23B H9 3.3199 no . 2_776
H23B H10 3.4505 no . 2_776
H23B H32A 2.7096 no . 2_765
H24A S2 3.4883 no . 1_554
H24A C24 3.5793 no . 2_765
H24A C31 3.2967 no . 2_765
H24A C32 3.5827 no . 2_765
H24A H24A 3.1711 no . 2_765
H24A H24B 3.3301 no . 2_765
H24A H31A 3.0407 no . 2_765
H24A H31B 2.8640 no . 2_765
H24A H32A 2.9422 no . 2_765
H24B S1 3.5340 no . 2_766
H24B S2 3.3183 no . 2_766
H24B C1 2.8772 no . 2_766
H24B C2 3.0067 no . 2_766
H24B C3 3.5915 no . 2_766
H24B C5 3.5093 no . 2_766
H24B C6 3.3640 no . 2_766
H24B H24A 3.3301 no . 2_765
H24C S1 3.0688 no . 2_666
H24C C4 3.4022 no . 2_666
H25A C18 3.2780 no . 2_766
H25A C19 3.2386 no . 2_766
H25A C20 3.4245 no . 2_766
H25A H18B 2.5649 no . 2_766
H25A H19B 2.7614 no . 2_766
H25A H20B 2.7572 no . 2_766
H25B C13 3.0905 no . 2_666
H25B C14 3.3962 no . 2_666
H25B C25 3.2730 no . 2_666
H25B H7 3.2823 no . 2_666
H25B H13 2.6774 no . 2_666
H25B H18A 2.7969 no . 2_666
H25B H25B 2.4794 no . 2_666
H26A C7 3.0688 no . 2_666
H26A C8 3.1360 no . 2_666
H26A C16 3.4582 no . 2_656
H26A C17 3.2310 no . 2_666
H26A C18 3.2849 no . 2_666
H26A H7 2.9809 no . 2_666
H26A H15 3.2970 no . 2_656
H26A H16 2.6691 no . 2_656
H26A H17B 2.9470 no . 2_666
H26A H18A 2.5343 no . 2_666
H26B C17 3.2765 no . 2_766
H26B C18 3.4411 no . 2_766
H26B C19 3.4241 no . 2_766
H26B H15 3.4906 no . 2_656
H26B H16 2.9893 no . 2_656
H26B H17A 2.4329 no . 2_766
H26B H17B 3.4213 no . 1_545
H26B H18B 3.1800 no . 2_766
H26B H19A 3.0298 no . 1_545
H26B H19B 2.6266 no . 2_766
H27A C2 3.2278 no . 2_666
H27A C3 3.3402 no . 2_666
H27A C6 3.2034 no . 2_666
H27A C7 3.2107 no . 2_666
H27A C12 3.4807 no . 2_666
H27A C13 3.4515 no . 2_666
H27A H7 3.0790 no . 2_666
H27A H13 3.1453 no . 2_666
H27B C7 3.3731 no . 2_766
H27B C8 3.2223 no . 2_766
H27B C17 3.1996 no . 2_766
H27B C18 3.2754 no . 2_766
H27B H7 3.3672 no . 2_766
H27B H17A 2.8264 no . 2_766
H27B H18B 2.5606 no . 2_766
H28A C5 3.0710 no . 2_666
H28A C6 2.9944 no . 2_666
H28A C7 3.1475 no . 2_666
H28A C8 3.3496 no . 2_666
H28A C9 3.3881 no . 2_666
H28A C10 3.2729 no . 2_666
H28A C16 3.3143 no . 2_656
H28A H16 2.4197 no . 2_656
H28B C8 3.3184 no . 2_766
H28B C9 3.1817 no . 2_766
H28B C16 3.4944 no . 2_656
H28B C17 3.4161 no . 2_766
H28B H9 3.0744 no . 2_766
H28B H16 2.6696 no . 2_656
H28B H17A 2.6737 no . 2_766
H28B H19A 3.5475 no . 1_545
H28B H21A 3.0875 no . 1_545
H29A S2 3.4492 no . 2_666
H29A C1 3.0365 no . 2_666
H29A C2 3.0741 no . 2_666
H29A C5 3.5226 no . 2_666
H29A C6 3.3764 no . 2_666
H29B C5 3.1000 no . 2_766
H29B C6 3.2377 no . 2_766
H29B C7 3.2619 no . 2_766
H29B C8 3.2080 no . 2_766
H29B C9 3.0947 no . 2_766
H29B C10 3.0527 no . 2_766
H29B H9 3.5895 no . 2_766
H29B H10 3.5272 no . 2_766
H30A S3 3.5666 no . 2_656
H30A C9 3.3513 no . 2_766
H30A C10 3.1614 no . 2_766
H30A H9 3.3123 no . 2_766
H30A H10 2.9896 no . 2_766
H30A H23A 3.0780 no . 1_545
H30B S2 3.1414 no . 2_666
H30B S3 3.3225 no . 2_656
H30B C5 3.2541 no . 2_666
H30B C10 3.5394 no . 2_666
H30B H10 3.5343 no . 2_666
H30B H32C 3.5328 no . 2_655
H31A S1 3.0437 no . 1_554
H31A S2 3.5028 no . 2_666
H31A H24A 3.0407 no . 2_765
H31B S2 3.1490 no . 2_766
H31B C5 3.1890 no . 2_766
H31B C10 3.2024 no . 2_766
H31B H10 3.0449 no . 2_766
H31B H24A 2.8640 no . 2_765
H31B H32B 3.1172 no . 2_755
H32A S1 3.5423 no . 1_554
H32A S3 3.5021 no . 1_554
H32A C4 3.5469 no . 1_554
H32A C10 3.3755 no . 1_544
H32A C23 3.2405 no . 2_765
H32A C24 3.5496 no . 2_765
H32A H10 2.4270 no . 1_544
H32A H23A 3.0878 no . 2_765
H32A H23B 2.7096 no . 2_765
H32A H24A 2.9422 no . 2_765
H32A H32B 3.2209 no . 2_755
H32B S2 3.5779 no . 1_544
H32B C10 3.5494 no . 1_544
H32B C32 3.2451 no . 2_755
H32B H10 2.7123 no . 1_544
H32B H31B 3.1172 no . 2_755
H32B H32A 3.2209 no . 2_755
H32B H32B 2.6046 no . 2_755
H32C S3 3.5044 no . 1_554
H32C H10 2.9440 no . 1_544
H32C H30B 3.5328 no . 2_655
H32C H32C 2.9946 no . 2_655

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

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



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
2,10-dioctyl-bis(benzo[4,5]thieno)[2,3-b:3',2'-d]thiophene
_chemical_name_common            U-BBTT-8
