# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_40205cq_0m
_database_code_depnum_ccdc_archive 'CCDC 1052010'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'hexyl-substituted anthra[1,2-b:4,3-b?:5,6-b??:8,7-b???]tetrathiophene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 S4'
_chemical_formula_sum            'C46 H58 S4'
_chemical_formula_weight         739.16

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(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   12.604(2)
_cell_length_b                   4.8761(9)
_cell_length_c                   32.657(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.676(4)
_cell_angle_gamma                90.00
_cell_volume                     1972.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    783
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      19.83
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9226
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   
; 
SADABS Sheldrick 1996 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            13016
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         28.67
_reflns_number_total             5061
_reflns_number_gt                2935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0200P)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         5061
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_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 0.20807(5) 1.12933(14) -0.04426(2) 0.01591(17) Uani 1 1 d . . .
S2 S 0.57809(5) 1.05708(14) 0.10918(2) 0.01637(17) Uani 1 1 d . . .
C1 C 0.41625(19) 1.5167(5) -0.03427(8) 0.0124(6) Uani 1 1 d . . .
H1 H 0.3592 1.5275 -0.0577 0.015 Uiso 1 1 calc R . .
C2 C 0.40824(19) 1.3297(5) -0.00289(8) 0.0120(6) Uani 1 1 d . . .
C3 C 0.31752(19) 1.1494(5) -0.00379(8) 0.0133(6) Uani 1 1 d . . .
C4 C 0.30724(19) 0.9644(5) 0.02761(8) 0.0119(6) Uani 1 1 d . . .
C5 C 0.3936(2) 0.9484(5) 0.06321(8) 0.0134(6) Uani 1 1 d . . .
C6 C 0.48306(19) 1.1158(5) 0.06433(7) 0.0119(6) Uani 1 1 d . . .
C7 C 0.4945(2) 1.3105(5) 0.03253(8) 0.0121(6) Uani 1 1 d . . .
C8 C 0.20864(19) 0.8112(5) 0.01836(8) 0.0159(6) Uani 1 1 d . . .
H8 H 0.1889 0.6755 0.0364 0.019 Uiso 1 1 calc R . .
C9 C 0.14624(19) 0.8790(5) -0.01878(8) 0.0138(6) Uani 1 1 d . . .
C10 C 0.0394(2) 0.7597(6) -0.03964(8) 0.0174(6) Uani 1 1 d . . .
H10A H -0.0095 0.7544 -0.0192 0.021 Uiso 1 1 calc R . .
H10B H 0.0511 0.5683 -0.0479 0.021 Uiso 1 1 calc R . .
C11 C -0.0161(2) 0.9175(6) -0.07804(8) 0.0182(6) Uani 1 1 d . . .
H11A H 0.0359 0.9433 -0.0970 0.022 Uiso 1 1 calc R . .
H11B H -0.0365 1.1015 -0.0693 0.022 Uiso 1 1 calc R . .
C12 C -0.1172(2) 0.7745(6) -0.10197(8) 0.0190(6) Uani 1 1 d . . .
H12A H -0.0989 0.5836 -0.1083 0.023 Uiso 1 1 calc R . .
H12B H -0.1729 0.7677 -0.0842 0.023 Uiso 1 1 calc R . .
C13 C -0.1628(2) 0.9224(6) -0.14249(8) 0.0229(7) Uani 1 1 d . . .
H13A H -0.1048 0.9428 -0.1589 0.027 Uiso 1 1 calc R . .
H13B H -0.1858 1.1087 -0.1358 0.027 Uiso 1 1 calc R . .
C14 C -0.2586(2) 0.7767(6) -0.16929(9) 0.0268(7) Uani 1 1 d . . .
H14A H -0.2384 0.5844 -0.1738 0.032 Uiso 1 1 calc R . .
H14B H -0.3199 0.7737 -0.1542 0.032 Uiso 1 1 calc R . .
C15 C -0.2945(2) 0.9159(7) -0.21142(9) 0.0373(9) Uani 1 1 d . . .
H15A H -0.3166 1.1048 -0.2071 0.056 Uiso 1 1 calc R . .
H15B H -0.3555 0.8151 -0.2275 0.056 Uiso 1 1 calc R . .
H15C H -0.2344 0.9172 -0.2267 0.056 Uiso 1 1 calc R . .
C16 C 0.4024(2) 0.7766(5) 0.09947(7) 0.0148(6) Uani 1 1 d . . .
H16 H 0.3480 0.6507 0.1038 0.018 Uiso 1 1 calc R . .
C17 C 0.4966(2) 0.8126(5) 0.12698(8) 0.0155(6) Uani 1 1 d . . .
C18 C 0.5331(2) 0.6763(6) 0.16852(7) 0.0182(6) Uani 1 1 d . . .
H18A H 0.5932 0.5499 0.1663 0.022 Uiso 1 1 calc R . .
H18B H 0.4728 0.5647 0.1751 0.022 Uiso 1 1 calc R . .
C19 C 0.5702(2) 0.8741(6) 0.20447(8) 0.0209(7) Uani 1 1 d . . .
H19A H 0.5154 1.0201 0.2039 0.025 Uiso 1 1 calc R . .
H19B H 0.6385 0.9621 0.2006 0.025 Uiso 1 1 calc R . .
C20 C 0.5881(2) 0.7325(6) 0.24710(8) 0.0201(7) Uani 1 1 d . . .
H20A H 0.5213 0.6336 0.2500 0.024 Uiso 1 1 calc R . .
H20B H 0.6463 0.5949 0.2482 0.024 Uiso 1 1 calc R . .
C21 C 0.6180(2) 0.9285(6) 0.28366(8) 0.0218(7) Uani 1 1 d . . .
H21A H 0.6832 1.0329 0.2802 0.026 Uiso 1 1 calc R . .
H21B H 0.5585 1.0614 0.2833 0.026 Uiso 1 1 calc R . .
C22 C 0.6399(2) 0.7835(6) 0.32561(8) 0.0224(7) Uani 1 1 d . . .
H22A H 0.7025 0.6596 0.3267 0.027 Uiso 1 1 calc R . .
H22B H 0.5765 0.6695 0.3283 0.027 Uiso 1 1 calc R . .
C23 C 0.6628(2) 0.9823(6) 0.36236(8) 0.0258(7) Uani 1 1 d . . .
H23A H 0.7249 1.0975 0.3598 0.039 Uiso 1 1 calc R . .
H23B H 0.6788 0.8783 0.3885 0.039 Uiso 1 1 calc R . .
H23C H 0.5994 1.0985 0.3624 0.039 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
S1 C3 1.727(2) . ?
S1 C9 1.741(3) . ?
S2 C6 1.735(2) . ?
S2 C17 1.742(3) . ?
C1 C2 1.389(3) . ?
C1 C7 1.398(3) 3_685 ?
C1 H1 0.9500 . ?
C2 C7 1.436(3) . ?
C2 C3 1.438(3) . ?
C3 C4 1.390(3) . ?
C4 C8 1.433(3) . ?
C4 C5 1.440(3) . ?
C5 C6 1.388(3) . ?
C5 C16 1.438(3) . ?
C6 C7 1.434(3) . ?
C7 C1 1.398(3) 3_685 ?
C8 C9 1.359(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.509(3) . ?
C10 C11 1.526(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.534(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.361(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.504(3) . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.533(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C3 S1 C9 92.23(12) . . ?
C6 S2 C17 92.13(12) . . ?
C2 C1 C7 122.2(2) . 3_685 ?
C2 C1 H1 118.9 . . ?
C7 C1 H1 118.9 3_685 . ?
C1 C2 C7 119.3(2) . . ?
C1 C2 C3 123.5(2) . . ?
C7 C2 C3 117.2(2) . . ?
C4 C3 C2 124.3(2) . . ?
C4 C3 S1 110.93(19) . . ?
C2 C3 S1 124.7(2) . . ?
C3 C4 C8 112.3(2) . . ?
C3 C4 C5 118.1(2) . . ?
C8 C4 C5 129.6(2) . . ?
C6 C5 C16 112.5(2) . . ?
C6 C5 C4 118.6(2) . . ?
C16 C5 C4 128.9(2) . . ?
C5 C6 C7 124.1(2) . . ?
C5 C6 S2 110.84(19) . . ?
C7 C6 S2 125.05(19) . . ?
C1 C7 C6 123.9(2) 3_685 . ?
C1 C7 C2 118.5(2) 3_685 . ?
C6 C7 C2 117.6(2) . . ?
C9 C8 C4 113.4(2) . . ?
C9 C8 H8 123.3 . . ?
C4 C8 H8 123.3 . . ?
C8 C9 C10 129.0(2) . . ?
C8 C9 S1 111.16(19) . . ?
C10 C9 S1 119.73(18) . . ?
C9 C10 C11 114.3(2) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.6(2) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 111.8(2) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 114.1(2) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 112.4(2) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C5 113.2(2) . . ?
C17 C16 H16 123.4 . . ?
C5 C16 H16 123.4 . . ?
C16 C17 C18 128.4(2) . . ?
C16 C17 S2 111.36(19) . . ?
C18 C17 S2 120.19(19) . . ?
C17 C18 C19 114.5(2) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 112.8(2) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.8(2) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 113.1(2) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 112.9(2) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C7 C1 C2 C7 -0.4(4) 3_685 . . . ?
C7 C1 C2 C3 180.0(2) 3_685 . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C7 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 S1 2.3(4) . . . . ?
C7 C2 C3 S1 -177.31(19) . . . . ?
C9 S1 C3 C4 1.4(2) . . . . ?
C9 S1 C3 C2 -179.6(2) . . . . ?
C2 C3 C4 C8 -179.9(2) . . . . ?
S1 C3 C4 C8 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
S1 C3 C4 C5 178.05(18) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C8 C4 C5 C6 178.2(2) . . . . ?
C3 C4 C5 C16 179.8(3) . . . . ?
C8 C4 C5 C16 -1.4(5) . . . . ?
C16 C5 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C16 C5 C6 S2 1.1(3) . . . . ?
C4 C5 C6 S2 -178.53(19) . . . . ?
C17 S2 C6 C5 -1.1(2) . . . . ?
C17 S2 C6 C7 178.8(2) . . . . ?
C5 C6 C7 C1 178.4(2) . . . 3_685 ?
S2 C6 C7 C1 -1.5(4) . . . 3_685 ?
C5 C6 C7 C2 -0.9(4) . . . . ?
S2 C6 C7 C2 179.16(18) . . . . ?
C1 C2 C7 C1 0.4(4) . . . 3_685 ?
C3 C2 C7 C1 -180.0(2) . . . 3_685 ?
C1 C2 C7 C6 179.8(2) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C3 C4 C8 C9 -0.2(3) . . . . ?
C5 C4 C8 C9 -179.1(3) . . . . ?
C4 C8 C9 C10 178.3(2) . . . . ?
C4 C8 C9 S1 1.3(3) . . . . ?
C3 S1 C9 C8 -1.5(2) . . . . ?
C3 S1 C9 C10 -178.9(2) . . . . ?
C8 C9 C10 C11 170.7(3) . . . . ?
S1 C9 C10 C11 -12.5(3) . . . . ?
C9 C10 C11 C12 172.8(2) . . . . ?
C10 C11 C12 C13 -173.8(2) . . . . ?
C11 C12 C13 C14 175.5(2) . . . . ?
C12 C13 C14 C15 -174.2(2) . . . . ?
C6 C5 C16 C17 -0.5(3) . . . . ?
C4 C5 C16 C17 179.1(3) . . . . ?
C5 C16 C17 C18 178.2(3) . . . . ?
C5 C16 C17 S2 -0.4(3) . . . . ?
C6 S2 C17 C16 0.9(2) . . . . ?
C6 S2 C17 C18 -177.9(2) . . . . ?
C16 C17 C18 C19 -128.0(3) . . . . ?
S2 C17 C18 C19 50.5(3) . . . . ?
C17 C18 C19 C20 170.2(2) . . . . ?
C18 C19 C20 C21 -176.2(2) . . . . ?
C19 C20 C21 C22 -177.7(2) . . . . ?
C20 C21 C22 C23 -176.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.67
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.092
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C6-ATTDK
_database_code_depnum_ccdc_archive 'CCDC 1052256'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
2,5,9,12-Tetrahexyl-7,14-dihydro-7,14-ethanoanthra[1,2-b:4,3-b?:5,6-b??:8,7-b???]tetrathiophene-15,16-dione
_chemical_name_common            C6-ATTDK
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 O2 S4, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H65 O2 S4'
_chemical_formula_weight         838.27

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.9591(3)
_cell_length_b                   11.8130(3)
_cell_length_c                   19.6453(5)
_cell_angle_alpha                104.6590(10)
_cell_angle_beta                 96.3200(10)
_cell_angle_gamma                103.8200(10)
_cell_volume                     2349.57(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    24191
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             902
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_process_details   
; 
Abscor (RIGAKU, 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.0000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40866
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10762
_reflns_number_gt                6811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1057P)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         10762
_refine_ls_number_parameters     541
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_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 0.35192(6) 0.15101(5) 0.44169(3) 0.04526(18) Uani 1 1 d . . .
S2 S 0.65965(6) 0.14918(6) 0.72609(4) 0.05166(19) Uani 1 1 d . . .
S3 S 0.77183(6) 0.33200(6) 0.36892(3) 0.04832(18) Uani 1 1 d . . .
S4 S 1.07321(6) 0.35477(6) 0.66063(3) 0.04577(18) Uani 1 1 d . . .
O1 O 0.61731(19) 0.55553(16) 0.56872(11) 0.0624(5) Uani 1 1 d . . .
O2 O 0.75412(18) 0.55553(16) 0.70061(10) 0.0589(5) Uani 1 1 d . . .
C1 C 0.6392(2) 0.3523(2) 0.51711(13) 0.0423(5) Uani 1 1 d . . .
H1 H 0.5911 0.3490 0.4700 0.051 Uiso 1 1 calc R . .
C2 C 0.7759(2) 0.3454(2) 0.51435(13) 0.0415(5) Uani 1 1 d . . .
C3 C 0.8440(2) 0.3483(2) 0.57874(13) 0.0414(5) Uani 1 1 d . . .
C4 C 0.7668(2) 0.3530(2) 0.63928(13) 0.0436(5) Uani 1 1 d . . .
H4 H 0.8154 0.3497 0.6846 0.052 Uiso 1 1 calc R . .
C5 C 0.6549(2) 0.4702(2) 0.57501(14) 0.0468(6) Uani 1 1 d . . .
C6 C 0.7301(2) 0.4708(2) 0.64698(14) 0.0470(6) Uani 1 1 d . . .
C7 C 0.6416(2) 0.2532(2) 0.61210(13) 0.0426(5) Uani 1 1 d . . .
C8 C 0.5736(2) 0.2529(2) 0.54839(13) 0.0407(5) Uani 1 1 d . . .
C9 C 0.4543(2) 0.1656(2) 0.51840(13) 0.0407(5) Uani 1 1 d . . .
C10 C 0.4042(2) 0.0772(2) 0.55237(13) 0.0410(5) Uani 1 1 d . . .
C11 C 0.4744(2) 0.0769(2) 0.61708(13) 0.0425(5) Uani 1 1 d . . .
C12 C 0.5913(2) 0.1654(2) 0.64654(13) 0.0421(5) Uani 1 1 d . . .
C13 C 0.9728(2) 0.3483(2) 0.58479(13) 0.0427(5) Uani 1 1 d . . .
C14 C 1.0364(2) 0.34389(19) 0.52549(13) 0.0420(5) Uani 1 1 d . . .
C15 C 0.9673(2) 0.33898(19) 0.45959(13) 0.0413(5) Uani 1 1 d . . .
C16 C 0.8377(2) 0.3407(2) 0.45455(13) 0.0418(5) Uani 1 1 d . . .
C17 C 0.2422(2) 0.0262(2) 0.45380(14) 0.0498(6) Uani 1 1 d . . .
C18 C 0.2832(2) -0.0008(2) 0.51322(14) 0.0480(6) Uani 1 1 d . . .
H18 H 0.2357 -0.0661 0.5278 0.058 Uiso 1 1 calc R . .
C19 C 0.4442(2) -0.0031(2) 0.66068(14) 0.0481(6) Uani 1 1 d . . .
H19 H 0.3682 -0.0684 0.6491 0.058 Uiso 1 1 calc R . .
C20 C 0.5328(3) 0.0227(2) 0.71926(15) 0.0543(7) Uani 1 1 d . . .
C21 C 1.0070(2) 0.3309(2) 0.39181(13) 0.0463(6) Uani 1 1 d . . .
H21 H 1.0911 0.3294 0.3848 0.056 Uiso 1 1 calc R . .
C22 C 0.9146(3) 0.3257(2) 0.33877(14) 0.0507(6) Uani 1 1 d . . .
C23 C 1.2003(2) 0.3511(2) 0.61452(14) 0.0462(6) Uani 1 1 d . . .
C24 C 1.1662(2) 0.3451(2) 0.54527(14) 0.0454(6) Uani 1 1 d . . .
H24 H 1.2237 0.3420 0.5125 0.054 Uiso 1 1 calc R . .
C25 C 1.6686(5) 0.5649(7) 0.9678(3) 0.170(3) Uani 1 1 d . . .
H25A H 1.6013 0.5320 0.9923 0.204 Uiso 1 1 calc R . .
H25B H 1.6726 0.6501 0.9714 0.204 Uiso 1 1 calc R . .
H25C H 1.7509 0.5603 0.9902 0.204 Uiso 1 1 calc R . .
C26 C 1.6386(4) 0.4908(5) 0.8892(2) 0.1145(15) Uani 1 1 d . . .
H26A H 1.7084 0.5229 0.8652 0.137 Uiso 1 1 calc R . .
H26B H 1.6361 0.4053 0.8860 0.137 Uiso 1 1 calc R . .
C27 C 1.5135(3) 0.4934(4) 0.84996(19) 0.0919(11) Uani 1 1 d . . .
H27A H 1.5153 0.5793 0.8546 0.110 Uiso 1 1 calc R . .
H27B H 1.4438 0.4593 0.8733 0.110 Uiso 1 1 calc R . .
C28 C 1.4834(3) 0.4236(3) 0.77149(16) 0.0680(8) Uani 1 1 d . . .
H28A H 1.4790 0.3372 0.7669 0.082 Uiso 1 1 calc R . .
H28B H 1.5543 0.4561 0.7484 0.082 Uiso 1 1 calc R . .
C29 C 1.3598(3) 0.4292(3) 0.73187(16) 0.0614(7) Uani 1 1 d . . .
H29A H 1.3659 0.5151 0.7340 0.074 Uiso 1 1 calc R . .
H29B H 1.2894 0.4010 0.7565 0.074 Uiso 1 1 calc R . .
C30 C 1.3270(2) 0.3530(3) 0.65411(15) 0.0549(7) Uani 1 1 d . . .
H30A H 1.3952 0.3846 0.6291 0.066 Uiso 1 1 calc R . .
H30B H 1.3266 0.2684 0.6521 0.066 Uiso 1 1 calc R . .
C31 C 0.5502(8) 0.1768(8) -0.0315(4) 0.204(3) Uani 1 1 d . . .
H31A H 0.5068 0.2382 -0.0125 0.244 Uiso 1 1 calc R . .
H31B H 0.5002 0.0968 -0.0303 0.244 Uiso 1 1 calc R . .
H31C H 0.5586 0.1743 -0.0810 0.244 Uiso 1 1 calc R . .
C32 C 0.6722(7) 0.2068(7) 0.0104(3) 0.171(3) Uani 1 1 d . . .
H32A H 0.7168 0.1479 -0.0125 0.206 Uiso 1 1 calc R . .
H32B H 0.7202 0.2881 0.0086 0.206 Uiso 1 1 calc R . .
C33 C 0.6807(6) 0.2095(7) 0.0827(3) 0.171(3) Uani 1 1 d . . .
H33A H 0.6410 0.1255 0.0836 0.205 Uiso 1 1 calc R . .
H33B H 0.6258 0.2597 0.1033 0.205 Uiso 1 1 calc R . .
C34 C 0.8067(4) 0.2544(4) 0.13336(19) 0.1050(14) Uani 1 1 d . . .
H34A H 0.8611 0.2022 0.1146 0.126 Uiso 1 1 calc R . .
H34B H 0.8485 0.3377 0.1320 0.126 Uiso 1 1 calc R . .
C35 C 0.8066(4) 0.2583(4) 0.20962(18) 0.0963(12) Uani 1 1 d . . .
H35A H 0.7407 0.2982 0.2256 0.116 Uiso 1 1 calc R . .
H35B H 0.7779 0.1732 0.2113 0.116 Uiso 1 1 calc R . .
C36 C 0.9226(3) 0.3178(3) 0.26199(15) 0.0673(8) Uani 1 1 d . . .
H36A H 0.9547 0.4017 0.2587 0.081 Uiso 1 1 calc R . .
H36B H 0.9872 0.2746 0.2484 0.081 Uiso 1 1 calc R . .
C37 C -0.2116(6) -0.1481(7) 0.1428(3) 0.170(3) Uani 1 1 d . . .
H37A H -0.2986 -0.1713 0.1154 0.204 Uiso 1 1 calc R . .
H37B H -0.1769 -0.2185 0.1331 0.204 Uiso 1 1 calc R . .
H37C H -0.1575 -0.0821 0.1287 0.204 Uiso 1 1 calc R . .
C38 C -0.2144(4) -0.1073(4) 0.2182(2) 0.0928(11) Uani 1 1 d . . .
H38A H -0.2638 -0.1770 0.2321 0.111 Uiso 1 1 calc R . .
H38B H -0.2615 -0.0446 0.2257 0.111 Uiso 1 1 calc R . .
C39 C -0.0838(3) -0.0539(3) 0.2691(2) 0.0820(10) Uani 1 1 d . . .
H39A H -0.0377 -0.1173 0.2631 0.098 Uiso 1 1 calc R . .
H39B H -0.0331 0.0144 0.2545 0.098 Uiso 1 1 calc R . .
C40 C -0.0892(3) -0.0096(3) 0.34510(18) 0.0690(8) Uani 1 1 d . . .
H40A H -0.1352 -0.0791 0.3604 0.083 Uiso 1 1 calc R . .
H40B H -0.1403 0.0499 0.3507 0.083 Uiso 1 1 calc R . .
C41 C 0.0409(3) 0.0512(3) 0.39587(19) 0.0699(8) Uani 1 1 d . . .
H41A H 0.0899 0.1172 0.3788 0.084 Uiso 1 1 calc R . .
H41B H 0.0258 0.0889 0.4441 0.084 Uiso 1 1 calc R . .
C42 C 0.1200(3) -0.0342(2) 0.40169(16) 0.0581(7) Uani 1 1 d . . .
H42A H 0.0701 -0.1024 0.4167 0.070 Uiso 1 1 calc R . .
H42B H 0.1394 -0.0687 0.3540 0.070 Uiso 1 1 calc R . .
C48 C 0.5344(3) -0.0468(3) 0.77433(18) 0.0720(9) Uani 1 1 d . A .
H52 H 0.4456 -0.0786 0.7807 0.086 Uiso 1 1 calc R . .
H53 H 0.5830 0.0104 0.8207 0.086 Uiso 1 1 calc R . .
C49 C 1.0065(4) 0.5000(4) 0.96247(18) 0.0878(11) Uani 1 1 d . . .
H49A H 1.0977 0.5341 0.9614 0.105 Uiso 1 1 calc R . .
H49B H 0.9591 0.5546 0.9484 0.105 Uiso 1 1 calc R . .
C50 C 0.9578(4) 0.3750(4) 0.90722(19) 0.0938(11) Uani 1 1 d . . .
H50A H 1.0018 0.3189 0.9222 0.113 Uiso 1 1 calc R . .
H50B H 0.8653 0.3425 0.9060 0.113 Uiso 1 1 calc R . .
C51 C 0.9786(4) 0.3778(4) 0.8333(2) 0.1120(15) Uani 1 1 d . . .
H51A H 0.9339 0.4321 0.8177 0.134 Uiso 1 1 calc R . .
H51B H 0.9453 0.2955 0.8002 0.134 Uiso 1 1 calc R . .
H51C H 1.0702 0.4078 0.8338 0.134 Uiso 1 1 calc R . .
C43 C 0.8792(13) -0.1036(16) 0.9498(8) 0.236(6) Uani 0.671(6) 1 d PU A 1
H54 H 0.9251 -0.1606 0.9604 0.284 Uiso 0.671(6) 1 calc PR A 1
H55 H 0.8249 -0.0871 0.9855 0.284 Uiso 0.671(6) 1 calc PR A 1
H56 H 0.9408 -0.0273 0.9514 0.284 Uiso 0.671(6) 1 calc PR A 1
C44 C 0.7948(14) -0.1601(14) 0.8742(7) 0.187(5) Uani 0.671(6) 1 d PDU A 1
H57 H 0.8206 -0.2319 0.8487 0.224 Uiso 0.671(6) 1 calc PR A 1
H58 H 0.7046 -0.1888 0.8792 0.224 Uiso 0.671(6) 1 calc PR A 1
C45 C 0.8041(7) -0.0721(12) 0.8293(5) 0.181(5) Uani 0.671(6) 1 d PD A 1
H59 H 0.7785 -0.0001 0.8546 0.217 Uiso 0.671(6) 1 calc PR A 1
H60 H 0.8941 -0.0438 0.8237 0.217 Uiso 0.671(6) 1 calc PR A 1
C46 C 0.7254(6) -0.1261(6) 0.7604(3) 0.096(2) Uani 0.671(6) 1 d P A 1
H61 H 0.7508 -0.0711 0.7308 0.115 Uiso 0.671(6) 1 calc PR A 1
H62 H 0.7462 -0.2028 0.7386 0.115 Uiso 0.671(6) 1 calc PR A 1
C43A C 0.873(3) -0.183(3) 0.894(2) 0.220(14) Uiso 0.329(6) 1 d PD A 2
H76 H 0.9655 -0.1432 0.9072 0.330 Uiso 0.329(6) 1 calc PR A 2
H77 H 0.8532 -0.2379 0.8456 0.330 Uiso 0.329(6) 1 calc PR A 2
H78 H 0.8475 -0.2294 0.9277 0.330 Uiso 0.329(6) 1 calc PR A 2
C44A C 0.8000(14) -0.0842(13) 0.8985(9) 0.100(4) Uiso 0.329(6) 1 d PD A 2
H66 H 0.8212 -0.0280 0.9476 0.120 Uiso 0.329(6) 1 calc PR A 2
H67 H 0.8274 -0.0361 0.8655 0.120 Uiso 0.329(6) 1 calc PR A 2
C45A C 0.6693(18) -0.1368(18) 0.8803(10) 0.163(7) Uiso 0.329(6) 1 d PD A 2
H68 H 0.6258 -0.0716 0.8911 0.195 Uiso 0.329(6) 1 calc PR A 2
H69 H 0.6441 -0.1906 0.9107 0.195 Uiso 0.329(6) 1 calc PR A 2
C46A C 0.6251(19) -0.2075(16) 0.8055(8) 0.157(9) Uani 0.329(6) 1 d PD A 2
H70 H 0.6925 -0.2460 0.7904 0.188 Uiso 0.329(6) 1 calc PR A 2
H71 H 0.5491 -0.2743 0.8034 0.188 Uiso 0.329(6) 1 calc PR A 2
C47 C 0.5934(5) -0.1531(4) 0.7546(2) 0.1026(13) Uani 1 1 d . . .
H72 H 0.5678 -0.2063 0.7852 0.123 Uiso 0.671(6) 1 calc PR A 1
H73 H 0.5546 -0.2012 0.7046 0.123 Uiso 0.671(6) 1 calc PR A 1
H74 H 0.5330 -0.2173 0.7144 0.123 Uiso 0.329(6) 1 calc PR A 2
H75 H 0.6719 -0.1241 0.7362 0.123 Uiso 0.329(6) 1 calc PR A 2


_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 C9 1.721(3) . ?
S1 C17 1.752(3) . ?
S2 C12 1.733(2) . ?
S2 C20 1.746(3) . ?
S3 C16 1.724(3) . ?
S3 C22 1.744(3) . ?
S4 C13 1.726(3) . ?
S4 C23 1.746(2) . ?
O1 C5 1.205(3) . ?
O2 C6 1.209(3) . ?
C1 C5 1.518(3) . ?
C1 C2 1.525(3) . ?
C1 C8 1.528(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.385(3) . ?
C2 C16 1.415(3) . ?
C3 C13 1.403(3) . ?
C3 C4 1.531(3) . ?
C4 C6 1.515(3) . ?
C4 C7 1.518(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.554(4) . ?
C7 C8 1.383(3) . ?
C7 C12 1.415(3) . ?
C8 C9 1.414(3) . ?
C9 C10 1.413(3) . ?
C10 C11 1.413(3) . ?
C10 C18 1.426(3) . ?
C11 C12 1.400(3) . ?
C11 C19 1.436(3) . ?
C13 C14 1.418(3) . ?
C14 C15 1.406(3) . ?
C14 C24 1.428(3) . ?
C15 C16 1.418(3) . ?
C15 C21 1.433(3) . ?
C17 C18 1.345(4) . ?
C17 C42 1.490(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.340(4) . ?
C19 H19 0.9500 . ?
C20 C48 1.515(4) . ?
C21 C22 1.349(4) . ?
C21 H21 0.9500 . ?
C22 C36 1.501(4) . ?
C23 C24 1.350(4) . ?
C23 C30 1.508(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.526(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.508(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.511(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.405(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.403(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.504(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.487(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.445(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.443(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.544(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.464(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.543(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.495(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C48 C47 1.530(5) . ?
C48 H52 0.9900 . ?
C48 H53 0.9900 . ?
C49 C49 1.497(6) 2_767 ?
C49 C50 1.525(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.502(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C43 C44 1.553(17) . ?
C43 H54 0.9800 . ?
C43 H55 0.9800 . ?
C43 H56 0.9800 . ?
C44 C45 1.517(13) . ?
C44 H57 0.9900 . ?
C44 H58 0.9900 . ?
C45 C46 1.423(10) . ?
C45 H59 0.9900 . ?
C45 H60 0.9900 . ?
C46 C47 1.391(7) . ?
C46 H61 0.9900 . ?
C46 H62 0.9900 . ?
C43A C44A 1.56(2) . ?
C43A H76 0.9800 . ?
C43A H77 0.9800 . ?
C43A H78 0.9800 . ?
C44A C45A 1.38(2) . ?
C44A H66 0.9900 . ?
C44A H67 0.9900 . ?
C45A C46A 1.457(19) . ?
C45A H68 0.9900 . ?
C45A H69 0.9900 . ?
C46A C47 1.374(12) . ?
C46A H70 0.9900 . ?
C46A H71 0.9900 . ?
C47 H72 0.9900 . ?
C47 H73 0.9900 . ?
C47 H74 0.9900 . ?
C47 H75 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C17 91.48(12) . . ?
C12 S2 C20 91.40(12) . . ?
C16 S3 C22 91.81(12) . . ?
C13 S4 C23 91.52(12) . . ?
C5 C1 C2 103.90(19) . . ?
C5 C1 C8 104.32(18) . . ?
C2 C1 C8 107.93(18) . . ?
C5 C1 H1 113.3 . . ?
C2 C1 H1 113.3 . . ?
C8 C1 H1 113.3 . . ?
C3 C2 C16 118.9(2) . . ?
C3 C2 C1 114.39(19) . . ?
C16 C2 C1 126.7(2) . . ?
C2 C3 C13 120.5(2) . . ?
C2 C3 C4 114.0(2) . . ?
C13 C3 C4 125.5(2) . . ?
C6 C4 C7 104.97(19) . . ?
C6 C4 C3 103.22(18) . . ?
C7 C4 C3 108.4(2) . . ?
C6 C4 H4 113.2 . . ?
C7 C4 H4 113.2 . . ?
C3 C4 H4 113.2 . . ?
O1 C5 C1 126.8(3) . . ?
O1 C5 C6 121.9(2) . . ?
C1 C5 C6 111.3(2) . . ?
O2 C6 C4 126.5(2) . . ?
O2 C6 C5 122.9(2) . . ?
C4 C6 C5 110.7(2) . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C4 114.70(19) . . ?
C12 C7 C4 125.7(2) . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 C1 114.0(2) . . ?
C9 C8 C1 126.1(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 S1 111.49(18) . . ?
C8 C9 S1 127.86(17) . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 C18 111.2(2) . . ?
C11 C10 C18 129.5(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C19 111.4(2) . . ?
C10 C11 C19 129.5(2) . . ?
C11 C12 C7 121.3(2) . . ?
C11 C12 S2 111.33(16) . . ?
C7 C12 S2 127.3(2) . . ?
C3 C13 C14 121.4(2) . . ?
C3 C13 S4 126.97(18) . . ?
C14 C13 S4 111.64(18) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 C24 130.8(2) . . ?
C13 C14 C24 110.7(2) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 C21 129.8(2) . . ?
C16 C15 C21 110.8(2) . . ?
C2 C16 C15 121.3(2) . . ?
C2 C16 S3 127.26(19) . . ?
C15 C16 S3 111.45(17) . . ?
C18 C17 C42 128.4(2) . . ?
C18 C17 S1 111.7(2) . . ?
C42 C17 S1 119.9(2) . . ?
C17 C18 C10 114.1(2) . . ?
C17 C18 H18 122.9 . . ?
C10 C18 H18 122.9 . . ?
C20 C19 C11 113.9(2) . . ?
C20 C19 H19 123.1 . . ?
C11 C19 H19 123.1 . . ?
C19 C20 C48 127.6(3) . . ?
C19 C20 S2 111.99(18) . . ?
C48 C20 S2 120.4(2) . . ?
C22 C21 C15 114.2(2) . . ?
C22 C21 H21 122.9 . . ?
C15 C21 H21 122.9 . . ?
C21 C22 C36 128.6(2) . . ?
C21 C22 S3 111.76(18) . . ?
C36 C22 S3 119.7(2) . . ?
C24 C23 C30 129.4(2) . . ?
C24 C23 S4 111.81(19) . . ?
C30 C23 S4 118.80(19) . . ?
C23 C24 C14 114.3(2) . . ?
C23 C24 H24 122.8 . . ?
C14 C24 H24 122.8 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 113.2(4) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 114.3(3) . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 114.2(3) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 113.7(2) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C23 C30 C29 114.7(2) . . ?
C23 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C23 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 118.3(7) . . ?
C33 C32 H32A 107.7 . . ?
C31 C32 H32A 107.7 . . ?
C33 C32 H32B 107.7 . . ?
C31 C32 H32B 107.7 . . ?
H32A C32 H32B 107.1 . . ?
C32 C33 C34 121.8(5) . . ?
C32 C33 H33A 106.9 . . ?
C34 C33 H33A 106.9 . . ?
C32 C33 H33B 106.9 . . ?
C34 C33 H33B 106.9 . . ?
H33A C33 H33B 106.7 . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 H34A 107.7 . . ?
C33 C34 H34A 107.7 . . ?
C35 C34 H34B 107.7 . . ?
C33 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35A 107.4 . . ?
C34 C35 H35A 107.4 . . ?
C36 C35 H35B 107.4 . . ?
C34 C35 H35B 107.4 . . ?
H35A C35 H35B 106.9 . . ?
C35 C36 C22 117.4(3) . . ?
C35 C36 H36A 107.9 . . ?
C22 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
C22 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 C39 116.5(4) . . ?
C37 C38 H38A 108.2 . . ?
C39 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
C39 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
C40 C39 C38 115.4(3) . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 115.7(3) . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
C42 C41 C40 114.1(2) . . ?
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 . . ?
C17 C42 C41 112.7(2) . . ?
C17 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C17 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C20 C48 C47 114.0(3) . . ?
C20 C48 H52 108.8 . . ?
C47 C48 H52 108.8 . . ?
C20 C48 H53 108.8 . . ?
C47 C48 H53 108.8 . . ?
H52 C48 H53 107.7 . . ?
C49 C49 C50 114.7(4) 2_767 . ?
C49 C49 H49A 108.6 2_767 . ?
C50 C49 H49A 108.6 . . ?
C49 C49 H49B 108.6 2_767 . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 113.1(3) . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C44 C43 113.4(11) . . ?
C45 C44 H57 108.9 . . ?
C43 C44 H57 108.9 . . ?
C45 C44 H58 108.9 . . ?
C43 C44 H58 108.9 . . ?
H57 C44 H58 107.7 . . ?
C46 C45 C44 112.2(10) . . ?
C46 C45 H59 109.2 . . ?
C44 C45 H59 109.2 . . ?
C46 C45 H60 109.2 . . ?
C44 C45 H60 109.2 . . ?
H59 C45 H60 107.9 . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H61 107.5 . . ?
C45 C46 H61 107.5 . . ?
C47 C46 H62 107.5 . . ?
C45 C46 H62 107.5 . . ?
H61 C46 H62 107.0 . . ?
C44A C43A H76 109.5 . . ?
C44A C43A H77 109.5 . . ?
H76 C43A H77 109.5 . . ?
C44A C43A H78 109.5 . . ?
H76 C43A H78 109.5 . . ?
H77 C43A H78 109.5 . . ?
C45A C44A C43A 111.1(16) . . ?
C45A C44A H66 109.4 . . ?
C43A C44A H66 109.4 . . ?
C45A C44A H67 109.4 . . ?
C43A C44A H67 109.4 . . ?
H66 C44A H67 108.0 . . ?
C44A C45A C46A 114.1(15) . . ?
C44A C45A H68 108.7 . . ?
C46A C45A H68 108.7 . . ?
C44A C45A H69 108.7 . . ?
C46A C45A H69 108.7 . . ?
H68 C45A H69 107.6 . . ?
C47 C46A C45A 120.7(15) . . ?
C47 C46A H70 107.1 . . ?
C45A C46A H70 107.1 . . ?
C47 C46A H71 107.1 . . ?
C45A C46A H71 107.1 . . ?
H70 C46A H71 106.8 . . ?
C46A C47 C46 78.4(9) . . ?
C46A C47 C48 119.9(7) . . ?
C46 C47 C48 117.9(4) . . ?
C46A C47 H72 29.7 . . ?
C46 C47 H72 107.8 . . ?
C48 C47 H72 107.8 . . ?
C46A C47 H73 121.7 . . ?
C46 C47 H73 107.8 . . ?
C48 C47 H73 107.8 . . ?
H72 C47 H73 107.2 . . ?
C46A C47 H74 107.4 . . ?
C46 C47 H74 123.3 . . ?
C48 C47 H74 107.4 . . ?
H72 C47 H74 87.4 . . ?
H73 C47 H74 21.5 . . ?
C46A C47 H75 107.4 . . ?
C46 C47 H75 29.7 . . ?
C48 C47 H75 107.4 . . ?
H72 C47 H75 135.6 . . ?
H73 C47 H75 86.7 . . ?
H74 C47 H75 106.9 . . ?

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 C1 C2 C3 57.4(2) . . . . ?
C8 C1 C2 C3 -52.9(3) . . . . ?
C5 C1 C2 C16 -120.4(2) . . . . ?
C8 C1 C2 C16 129.3(2) . . . . ?
C16 C2 C3 C13 1.0(3) . . . . ?
C1 C2 C3 C13 -177.0(2) . . . . ?
C16 C2 C3 C4 -179.8(2) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C2 C3 C4 C6 -61.0(3) . . . . ?
C13 C3 C4 C6 118.2(2) . . . . ?
C2 C3 C4 C7 50.0(3) . . . . ?
C13 C3 C4 C7 -130.9(2) . . . . ?
C2 C1 C5 O1 122.5(3) . . . . ?
C8 C1 C5 O1 -124.5(2) . . . . ?
C2 C1 C5 C6 -56.7(2) . . . . ?
C8 C1 C5 C6 56.3(2) . . . . ?
C7 C4 C6 O2 123.9(3) . . . . ?
C3 C4 C6 O2 -122.6(3) . . . . ?
C7 C4 C6 C5 -56.1(2) . . . . ?
C3 C4 C6 C5 57.4(2) . . . . ?
O1 C5 C6 O2 0.7(4) . . . . ?
C1 C5 C6 O2 179.9(2) . . . . ?
O1 C5 C6 C4 -179.3(2) . . . . ?
C1 C5 C6 C4 -0.1(2) . . . . ?
C6 C4 C7 C8 58.0(2) . . . . ?
C3 C4 C7 C8 -51.8(3) . . . . ?
C6 C4 C7 C12 -121.3(2) . . . . ?
C3 C4 C7 C12 128.9(2) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
C4 C7 C8 C9 -178.82(19) . . . . ?
C12 C7 C8 C1 -179.83(19) . . . . ?
C4 C7 C8 C1 0.9(3) . . . . ?
C5 C1 C8 C7 -58.8(2) . . . . ?
C2 C1 C8 C7 51.2(3) . . . . ?
C5 C1 C8 C9 120.8(2) . . . . ?
C2 C1 C8 C9 -129.1(2) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C1 C8 C9 C10 179.4(2) . . . . ?
C7 C8 C9 S1 177.95(17) . . . . ?
C1 C8 C9 S1 -1.7(3) . . . . ?
C17 S1 C9 C10 -0.47(17) . . . . ?
C17 S1 C9 C8 -179.4(2) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
S1 C9 C10 C11 -178.77(16) . . . . ?
C8 C9 C10 C18 179.8(2) . . . . ?
S1 C9 C10 C18 0.7(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C18 C10 C11 C12 -178.5(2) . . . . ?
C9 C10 C11 C19 -179.6(2) . . . . ?
C18 C10 C11 C19 1.1(4) . . . . ?
C10 C11 C12 C7 -1.3(3) . . . . ?
C19 C11 C12 C7 179.0(2) . . . . ?
C10 C11 C12 S2 179.24(16) . . . . ?
C19 C11 C12 S2 -0.4(2) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C4 C7 C12 C11 179.9(2) . . . . ?
C8 C7 C12 S2 -179.97(17) . . . . ?
C4 C7 C12 S2 -0.8(3) . . . . ?
C20 S2 C12 C11 0.79(19) . . . . ?
C20 S2 C12 C7 -178.6(2) . . . . ?
C2 C3 C13 C14 -0.8(3) . . . . ?
C4 C3 C13 C14 -179.9(2) . . . . ?
C2 C3 C13 S4 178.55(18) . . . . ?
C4 C3 C13 S4 -0.5(3) . . . . ?
C23 S4 C13 C3 -179.6(2) . . . . ?
C23 S4 C13 C14 -0.19(18) . . . . ?
C3 C13 C14 C15 -0.2(3) . . . . ?
S4 C13 C14 C15 -179.68(16) . . . . ?
C3 C13 C14 C24 179.9(2) . . . . ?
S4 C13 C14 C24 0.4(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C24 C14 C15 C16 -179.1(2) . . . . ?
C13 C14 C15 C21 -178.3(2) . . . . ?
C24 C14 C15 C21 1.6(4) . . . . ?
C3 C2 C16 C15 -0.1(3) . . . . ?
C1 C2 C16 C15 177.6(2) . . . . ?
C3 C2 C16 S3 177.95(17) . . . . ?
C1 C2 C16 S3 -4.3(4) . . . . ?
C14 C15 C16 C2 -0.9(3) . . . . ?
C21 C15 C16 C2 178.5(2) . . . . ?
C14 C15 C16 S3 -179.25(17) . . . . ?
C21 C15 C16 S3 0.2(2) . . . . ?
C22 S3 C16 C2 -178.1(2) . . . . ?
C22 S3 C16 C15 0.15(18) . . . . ?
C9 S1 C17 C18 0.1(2) . . . . ?
C9 S1 C17 C42 179.1(2) . . . . ?
C42 C17 C18 C10 -178.6(2) . . . . ?
S1 C17 C18 C10 0.3(3) . . . . ?
C9 C10 C18 C17 -0.6(3) . . . . ?
C11 C10 C18 C17 178.8(2) . . . . ?
C12 C11 C19 C20 -0.3(3) . . . . ?
C10 C11 C19 C20 -179.9(2) . . . . ?
C11 C19 C20 C48 -176.6(3) . . . . ?
C11 C19 C20 S2 0.9(3) . . . . ?
C12 S2 C20 C19 -1.0(2) . . . . ?
C12 S2 C20 C48 176.7(2) . . . . ?
C14 C15 C21 C22 178.8(2) . . . . ?
C16 C15 C21 C22 -0.5(3) . . . . ?
C15 C21 C22 C36 179.5(3) . . . . ?
C15 C21 C22 S3 0.6(3) . . . . ?
C16 S3 C22 C21 -0.45(19) . . . . ?
C16 S3 C22 C36 -179.4(2) . . . . ?
C13 S4 C23 C24 -0.10(19) . . . . ?
C13 S4 C23 C30 -179.2(2) . . . . ?
C30 C23 C24 C14 179.4(2) . . . . ?
S4 C23 C24 C14 0.4(3) . . . . ?
C15 C14 C24 C23 179.6(2) . . . . ?
C13 C14 C24 C23 -0.5(3) . . . . ?
C25 C26 C27 C28 178.4(4) . . . . ?
C26 C27 C28 C29 -178.4(4) . . . . ?
C27 C28 C29 C30 -176.8(3) . . . . ?
C24 C23 C30 C29 146.0(3) . . . . ?
S4 C23 C30 C29 -35.0(3) . . . . ?
C28 C29 C30 C23 176.5(2) . . . . ?
C31 C32 C33 C34 -173.0(6) . . . . ?
C32 C33 C34 C35 177.8(6) . . . . ?
C33 C34 C35 C36 -170.6(5) . . . . ?
C34 C35 C36 C22 176.3(4) . . . . ?
C21 C22 C36 C35 151.8(3) . . . . ?
S3 C22 C36 C35 -29.4(4) . . . . ?
C37 C38 C39 C40 178.1(4) . . . . ?
C38 C39 C40 C41 -176.4(3) . . . . ?
C39 C40 C41 C42 -67.3(4) . . . . ?
C18 C17 C42 C41 120.0(3) . . . . ?
S1 C17 C42 C41 -58.8(3) . . . . ?
C40 C41 C42 C17 -177.2(3) . . . . ?
C19 C20 C48 C47 85.8(4) . . . . ?
S2 C20 C48 C47 -91.5(3) . . . . ?
C49 C49 C50 C51 -177.0(4) 2_767 . . . ?
C43 C44 C45 C46 -179.7(12) . . . . ?
C44 C45 C46 C47 70.1(12) . . . . ?
C43A C44A C45A C46A -68(3) . . . . ?
C44A C45A C46A C47 -88(2) . . . . ?
C45A C46A C47 C46 82.6(16) . . . . ?
C45A C46A C47 C48 -33(2) . . . . ?
C45 C46 C47 C46A -51.5(10) . . . . ?
C45 C46 C47 C48 66.4(8) . . . . ?
C20 C48 C47 C46A 166.5(11) . . . . ?
C20 C48 C47 C46 74.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36A S4 0.99 3.02 3.768(3) 133.6 2_766
C42 H42A S4 0.99 2.93 3.685(3) 133.4 2_656
C36 H36A S4 0.99 3.02 3.768(3) 133.6 2_766
C42 H42A S4 0.99 2.93 3.685(3) 133.4 2_656

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.093
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_BADT-Hex-DK_10
_database_code_depnum_ccdc_archive 'CCDC 1052257'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C32 H34 O2 S2'
_chemical_formula_moiety         'C32 H34 O2 S2'
_chemical_formula_weight         514.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.4700(5)
_cell_length_b                   13.7514(5)
_cell_length_c                   16.2964(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.0607(8)
_cell_angle_gamma                90.0000
_cell_volume                     2698.51(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19498
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.36
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096.00
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.987

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

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            37630
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             4943
_reflns_number_gt                4037
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1559
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     400
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0805P)²+1.5142P] 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         0.690
_refine_diff_density_min         -0.310
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.12668(5) 0.54101(5) 0.39605(4) 0.0527(2) Uani 1.0 4 d . . .
S2 S 0.48973(6) 1.01805(6) 0.36886(4) 0.0612(3) Uani 1.0 4 d . . .
O1 O 0.09322(14) 0.75891(14) 0.15844(11) 0.0536(5) Uani 1.0 4 d . . .
O2 O 0.31241(15) 0.79693(15) 0.14282(11) 0.0630(6) Uani 1.0 4 d . . .
C1 C 0.17308(19) 0.75581(19) 0.31238(15) 0.0465(6) Uani 1.0 4 d . . .
C2 C 0.36727(19) 0.7047(2) 0.33810(15) 0.0507(7) Uani 1.0 4 d . . .
C3 C 0.3715(2) 0.8036(2) 0.29790(16) 0.0544(7) Uani 1.0 4 d . . .
C4 C 0.1723(2) 0.76699(18) 0.21922(16) 0.0471(6) Uani 1.0 4 d . . .
C5 C 0.26220(18) 0.6798(2) 0.34585(14) 0.0469(6) Uani 1.0 4 d . . .
C6 C 0.2908(2) 0.7918(2) 0.21035(16) 0.0515(7) Uani 1.0 4 d . . .
C7 C 0.3187(2) 0.8793(2) 0.34306(15) 0.0527(7) Uani 1.0 4 d . . .
C8 C 0.2137(2) 0.8534(2) 0.35180(15) 0.0500(6) Uani 1.0 4 d . . .
C9 C 0.1556(3) 0.9149(2) 0.39345(17) 0.0571(7) Uani 1.0 4 d . . .
C10 C 0.2027(3) 1.0029(3) 0.42590(19) 0.0631(8) Uani 1.0 4 d . . .
C11 C 0.3063(3) 1.0315(3) 0.41660(18) 0.0610(8) Uani 1.0 4 d . . .
C12 C 0.3633(3) 0.9689(2) 0.37382(16) 0.0564(7) Uani 1.0 4 d . . .
C13 C 0.4566(2) 0.6396(3) 0.36129(16) 0.0605(8) Uani 1.0 4 d . . .
C14 C 0.4414(2) 0.5493(3) 0.39336(17) 0.0617(8) Uani 1.0 4 d . . .
C15 C 0.3366(3) 0.5226(3) 0.40319(16) 0.0570(7) Uani 1.0 4 d . . .
C16 C 0.24730(19) 0.5890(2) 0.37888(15) 0.0493(6) Uani 1.0 4 d . . .
C17 C 0.1945(3) 0.4333(3) 0.43581(16) 0.0603(7) Uani 1.0 4 d . . .
C18 C 0.3026(3) 0.4344(3) 0.43527(17) 0.0630(8) Uani 1.0 4 d . . .
C19 C 0.4677(3) 1.1220(3) 0.42407(16) 0.0627(8) Uani 1.0 4 d . . .
C20 C 0.3697(3) 1.1180(3) 0.44484(17) 0.0648(8) Uani 1.0 4 d . . .
C21 C 0.1295(3) 0.3531(3) 0.46347(19) 0.0717(9) Uani 1.0 4 d . . .
C22 C 0.5556(3) 1.1999(3) 0.44361(17) 0.0641(8) Uani 1.0 4 d . . .
C23 C 0.0729(3) 0.2868(3) 0.3917(2) 0.0699(9) Uani 1.0 4 d D . .
C24 C 0.5713(3) 1.2519(3) 0.36577(18) 0.0659(8) Uani 1.0 4 d . . .
C25A C 0.0030(8) 0.2270(6) 0.4328(5) 0.0498(18) Uani 0.524(9) 4 d PD A 1
C25B C -0.0064(7) 0.1976(7) 0.4039(6) 0.046(2) Uani 0.476(9) 4 d PD A 2
C26 C 0.6633(3) 1.3286(3) 0.38498(19) 0.0683(9) Uani 1.0 4 d D . .
C27A C -0.0660(7) 0.1650(6) 0.3620(5) 0.0584(17) Uani 0.524(9) 4 d PD A 1
C27B C -0.0447(5) 0.1225(6) 0.3337(5) 0.0498(17) Uani 0.476(9) 4 d PD A 2
C28A C 0.7074(5) 1.3545(4) 0.3036(4) 0.0556(17) Uani 0.523(8) 4 d PD B 1
C28B C 0.6419(6) 1.4035(5) 0.3115(4) 0.060(2) Uani 0.477(8) 4 d PD B 2
C29A C -0.1343(5) 0.0874(5) 0.3916(4) 0.0590(19) Uani 0.524(9) 4 d PD A 1
C29B C -0.1180(6) 0.0369(5) 0.3513(5) 0.058(2) Uani 0.476(9) 4 d PD A 2
C30A C 0.7990(6) 1.4296(5) 0.3190(5) 0.0614(19) Uani 0.523(8) 4 d PD B 1
C30B C 0.7146(6) 1.4938(7) 0.3295(5) 0.060(2) Uani 0.477(8) 4 d PD B 2
C31A C -0.2063(8) 0.0289(6) 0.3193(5) 0.081(3) Uani 0.524(9) 4 d PD A 1
C31B C -0.2320(6) 0.0723(7) 0.3514(5) 0.067(2) Uani 0.476(9) 4 d PD A 2
C32A C 0.7646(8) 1.5293(5) 0.3405(5) 0.067(2) Uani 0.523(8) 4 d PD B 1
C32B C 0.8368(7) 1.4727(8) 0.3434(6) 0.071(3) Uani 0.477(8) 4 d PD B 2
H1 H 0.0990 0.7371 0.3205 0.0558 Uiso 1.0 4 calc R . .
H3 H 0.4481 0.8220 0.2950 0.0652 Uiso 1.0 4 calc R . .
H9 H 0.0846 0.8967 0.3995 0.0685 Uiso 1.0 4 calc R . .
H10 H 0.1638 1.0443 0.4549 0.0757 Uiso 1.0 4 calc R . .
H13 H 0.5275 0.6577 0.3549 0.0726 Uiso 1.0 4 calc R . .
H14 H 0.5019 0.5050 0.4088 0.0741 Uiso 1.0 4 calc R . .
H18 H 0.3516 0.3814 0.4545 0.0756 Uiso 1.0 4 calc R . .
H20 H 0.3449 1.1682 0.4755 0.0777 Uiso 1.0 4 calc R . .
H21A H 0.0727 0.3822 0.4886 0.0860 Uiso 1.0 4 calc R . .
H21B H 0.1804 0.3141 0.5082 0.0860 Uiso 1.0 4 calc R . .
H22A H 0.6271 1.1701 0.4742 0.0770 Uiso 1.0 4 calc R . .
H22B H 0.5355 1.2483 0.4820 0.0770 Uiso 1.0 4 calc R . .
H23A H 0.0273 0.3239 0.3429 0.0839 Uiso 1.0 4 calc R . .
H23B H 0.1273 0.2464 0.3722 0.0839 Uiso 1.0 4 calc R . .
H24A H 0.5005 1.2837 0.3364 0.0791 Uiso 1.0 4 calc R . .
H24B H 0.5886 1.2031 0.3264 0.0791 Uiso 1.0 4 calc R . .
H25A H -0.0451 0.2687 0.4577 0.0597 Uiso 0.524(9) 4 calc PR A 1
H25B H 0.0495 0.1859 0.4782 0.0597 Uiso 0.524(9) 4 calc PR A 1
H25C H 0.0328 0.1620 0.4559 0.0553 Uiso 0.476(9) 4 calc PR A 2
H25D H -0.0738 0.2263 0.4154 0.0553 Uiso 0.476(9) 4 calc PR A 2
H26A H 0.7390 1.2955 0.4198 0.0820 Uiso 1.0 4 calc R . .
H26B H 0.6433 1.3706 0.4243 0.0820 Uiso 1.0 4 calc R . .
H27A H -0.0159 0.1329 0.3321 0.0701 Uiso 0.524(9) 4 calc PR A 1
H27B H -0.1168 0.2078 0.3206 0.0701 Uiso 0.524(9) 4 calc PR A 1
H27C H 0.0222 0.0943 0.3207 0.0598 Uiso 0.476(9) 4 calc PR A 2
H27D H -0.0869 0.1569 0.2820 0.0598 Uiso 0.476(9) 4 calc PR A 2
H28A H 0.7347 1.2940 0.2829 0.0667 Uiso 0.523(8) 4 calc PR B 1
H28B H 0.6441 1.3785 0.2580 0.0667 Uiso 0.523(8) 4 calc PR B 1
H28C H 0.6538 1.3710 0.2603 0.0720 Uiso 0.477(8) 4 calc PR B 2
H28D H 0.5631 1.4239 0.2982 0.0720 Uiso 0.477(8) 4 calc PR B 2
H29A H -0.0835 0.0426 0.4309 0.0707 Uiso 0.524(9) 4 calc PR A 1
H29B H -0.1823 0.1190 0.4235 0.0707 Uiso 0.524(9) 4 calc PR A 1
H29C H -0.1241 -0.0137 0.3071 0.0701 Uiso 0.476(9) 4 calc PR A 2
H29D H -0.0822 0.0072 0.4071 0.0701 Uiso 0.476(9) 4 calc PR A 2
H30A H 0.8613 1.4069 0.3661 0.0737 Uiso 0.523(8) 4 calc PR B 1
H30B H 0.8267 1.4344 0.2675 0.0737 Uiso 0.523(8) 4 calc PR B 1
H30C H 0.6909 1.5394 0.2811 0.0719 Uiso 0.477(8) 4 calc PR B 2
H30D H 0.7030 1.5266 0.3806 0.0719 Uiso 0.477(8) 4 calc PR B 2
H31A H -0.1593 -0.0034 0.2878 0.0975 Uiso 0.524(9) 4 calc PR A 1
H31B H -0.2586 0.0724 0.2810 0.0975 Uiso 0.524(9) 4 calc PR A 1
H31C H -0.2477 -0.0201 0.3422 0.0975 Uiso 0.524(9) 4 calc PR A 1
H31D H -0.2789 0.0168 0.3567 0.0804 Uiso 0.476(9) 4 calc PR A 2
H31E H -0.2648 0.1067 0.2980 0.0804 Uiso 0.476(9) 4 calc PR A 2
H31F H -0.2266 0.1167 0.3993 0.0804 Uiso 0.476(9) 4 calc PR A 2
H32A H 0.7414 1.5262 0.3935 0.0802 Uiso 0.523(8) 4 calc PR B 1
H32B H 0.7025 1.5524 0.2945 0.0802 Uiso 0.523(8) 4 calc PR B 1
H32C H 0.8274 1.5741 0.3476 0.0802 Uiso 0.523(8) 4 calc PR B 1
H32D H 0.8627 1.4328 0.3945 0.0856 Uiso 0.477(8) 4 calc PR B 2
H32E H 0.8783 1.5340 0.3506 0.0856 Uiso 0.477(8) 4 calc PR B 2
H32F H 0.8487 1.4376 0.2942 0.0856 Uiso 0.477(8) 4 calc PR B 2



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 C16 1.730(3) yes . .
S1 C17 1.744(3) yes . .
S2 C12 1.736(3) yes . .
S2 C19 1.748(4) yes . .
O1 C4 1.207(3) yes . .
O2 C6 1.201(4) yes . .
C1 C4 1.523(4) yes . .
C1 C5 1.520(4) yes . .
C1 C8 1.517(4) yes . .
C2 C3 1.518(4) yes . .
C2 C5 1.391(4) yes . .
C2 C13 1.402(4) yes . .
C3 C6 1.526(4) yes . .
C3 C7 1.520(4) yes . .
C4 C6 1.560(4) yes . .
C5 C16 1.391(4) yes . .
C7 C8 1.399(4) yes . .
C7 C12 1.392(4) yes . .
C8 C9 1.399(5) yes . .
C9 C10 1.388(4) yes . .
C10 C11 1.396(5) yes . .
C11 C12 1.411(5) yes . .
C11 C20 1.436(5) yes . .
C13 C14 1.379(5) yes . .
C14 C15 1.406(4) yes . .
C15 C16 1.415(4) yes . .
C15 C18 1.427(5) yes . .
C17 C18 1.352(5) yes . .
C17 C21 1.506(5) yes . .
C19 C20 1.351(5) yes . .
C19 C22 1.507(5) yes . .
C21 C23 1.506(5) yes . .
C22 C24 1.512(5) yes . .
C23 C25A 1.480(11) yes . .
C23 C25B 1.621(10) yes . .
C24 C26 1.530(5) yes . .
C25A C27A 1.511(11) yes . .
C25B C27B 1.523(12) yes . .
C26 C28A 1.602(7) yes . .
C26 C28B 1.550(7) yes . .
C27A C29A 1.520(11) yes . .
C27B C29B 1.563(10) yes . .
C28A C30A 1.512(9) yes . .
C28B C30B 1.522(11) yes . .
C29A C31A 1.513(10) yes . .
C29B C31B 1.503(10) yes . .
C30A C32A 1.505(11) yes . .
C30B C32B 1.509(12) yes . .
C1 H1 1.000 no . .
C3 H3 1.000 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 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 0.990 no . .
C24 H24B 0.990 no . .
C25A H25A 0.990 no . .
C25A H25B 0.990 no . .
C25B H25C 0.990 no . .
C25B H25D 0.990 no . .
C26 H26A 1.069 no . .
C26 H26B 0.943 no . .
C27A H27A 0.990 no . .
C27A H27B 0.990 no . .
C27B H27C 0.990 no . .
C27B H27D 0.990 no . .
C28A H28A 0.990 no . .
C28A H28B 0.990 no . .
C28B H28C 0.990 no . .
C28B H28D 0.990 no . .
C29A H29A 0.990 no . .
C29A H29B 0.990 no . .
C29B H29C 0.990 no . .
C29B H29D 0.990 no . .
C30A H30A 0.990 no . .
C30A H30B 0.990 no . .
C30B H30C 0.990 no . .
C30B H30D 0.990 no . .
C31A H31A 0.980 no . .
C31A H31B 0.980 no . .
C31A H31C 0.980 no . .
C31B H31D 0.980 no . .
C31B H31E 0.980 no . .
C31B H31F 0.980 no . .
C32A H32A 0.980 no . .
C32A H32B 0.980 no . .
C32A H32C 0.980 no . .
C32B H32D 0.980 no . .
C32B H32E 0.980 no . .
C32B H32F 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
C16 S1 C17 91.49(14) yes . . .
C12 S2 C19 91.61(15) yes . . .
C4 C1 C5 104.0(2) yes . . .
C4 C1 C8 104.3(2) yes . . .
C5 C1 C8 108.89(19) yes . . .
C3 C2 C5 113.5(3) yes . . .
C3 C2 C13 125.0(3) yes . . .
C5 C2 C13 121.3(3) yes . . .
C2 C3 C6 102.7(2) yes . . .
C2 C3 C7 109.7(3) yes . . .
C6 C3 C7 105.2(2) yes . . .
O1 C4 C1 126.9(3) yes . . .
O1 C4 C6 122.4(3) yes . . .
C1 C4 C6 110.69(19) yes . . .
C1 C5 C2 114.6(3) yes . . .
C1 C5 C16 126.7(3) yes . . .
C2 C5 C16 118.7(3) yes . . .
O2 C6 C3 126.8(3) yes . . .
O2 C6 C4 122.8(2) yes . . .
C3 C6 C4 110.3(3) yes . . .
C3 C7 C8 114.2(3) yes . . .
C3 C7 C12 126.7(3) yes . . .
C8 C7 C12 119.1(3) yes . . .
C1 C8 C7 113.6(3) yes . . .
C1 C8 C9 125.6(3) yes . . .
C7 C8 C9 120.8(3) yes . . .
C8 C9 C10 119.4(3) yes . . .
C9 C10 C11 121.1(3) yes . . .
C10 C11 C12 118.8(3) yes . . .
C10 C11 C20 130.3(3) yes . . .
C12 C11 C20 110.9(3) yes . . .
S2 C12 C7 127.7(3) yes . . .
S2 C12 C11 111.5(3) yes . . .
C7 C12 C11 120.8(3) yes . . .
C2 C13 C14 119.9(3) yes . . .
C13 C14 C15 120.1(3) yes . . .
C14 C15 C16 119.1(3) yes . . .
C14 C15 C18 129.5(3) yes . . .
C16 C15 C18 111.4(3) yes . . .
S1 C16 C5 127.9(2) yes . . .
S1 C16 C15 111.3(3) yes . . .
C5 C16 C15 120.9(3) yes . . .
S1 C17 C18 112.1(3) yes . . .
S1 C17 C21 119.2(3) yes . . .
C18 C17 C21 128.7(3) yes . . .
C15 C18 C17 113.8(3) yes . . .
S2 C19 C20 111.7(3) yes . . .
S2 C19 C22 119.2(3) yes . . .
C20 C19 C22 129.1(3) yes . . .
C11 C20 C19 114.3(3) yes . . .
C17 C21 C23 113.0(3) yes . . .
C19 C22 C24 113.9(3) yes . . .
C21 C23 C25A 101.3(4) yes . . .
C21 C23 C25B 122.7(5) yes . . .
C22 C24 C26 114.1(3) yes . . .
C23 C25A C27A 104.7(7) yes . . .
C23 C25B C27B 120.1(7) yes . . .
C24 C26 C28A 112.6(3) yes . . .
C24 C26 C28B 109.3(3) yes . . .
C25A C27A C29A 114.1(7) yes . . .
C25B C27B C29B 117.1(7) yes . . .
C26 C28A C30A 115.0(5) yes . . .
C26 C28B C30B 114.8(5) yes . . .
C27A C29A C31A 113.2(6) yes . . .
C27B C29B C31B 110.8(6) yes . . .
C28A C30A C32A 114.3(7) yes . . .
C28B C30B C32B 113.5(7) yes . . .
C4 C1 H1 112.961 no . . .
C5 C1 H1 112.967 no . . .
C8 C1 H1 112.952 no . . .
C2 C3 H3 112.865 no . . .
C6 C3 H3 112.866 no . . .
C7 C3 H3 112.871 no . . .
C8 C9 H9 120.313 no . . .
C10 C9 H9 120.329 no . . .
C9 C10 H10 119.448 no . . .
C11 C10 H10 119.451 no . . .
C2 C13 H13 120.033 no . . .
C14 C13 H13 120.029 no . . .
C13 C14 H14 119.965 no . . .
C15 C14 H14 119.945 no . . .
C15 C18 H18 123.093 no . . .
C17 C18 H18 123.105 no . . .
C11 C20 H20 122.861 no . . .
C19 C20 H20 122.851 no . . .
C17 C21 H21A 108.990 no . . .
C17 C21 H21B 108.990 no . . .
C23 C21 H21A 108.977 no . . .
C23 C21 H21B 108.981 no . . .
H21A C21 H21B 107.769 no . . .
C19 C22 H22A 108.789 no . . .
C19 C22 H22B 108.785 no . . .
C24 C22 H22A 108.792 no . . .
C24 C22 H22B 108.788 no . . .
H22A C22 H22B 107.663 no . . .
C21 C23 H23A 111.503 no . . .
C21 C23 H23B 111.507 no . . .
C25A C23 H23A 111.511 no . . .
C25A C23 H23B 111.509 no . . .
C25B C23 H23A 104.334 no . . .
C25B C23 H23B 96.060 no . . .
H23A C23 H23B 109.328 no . . .
C22 C24 H24A 108.739 no . . .
C22 C24 H24B 108.735 no . . .
C26 C24 H24A 108.738 no . . .
C26 C24 H24B 108.738 no . . .
H24A C24 H24B 107.650 no . . .
C23 C25A H25A 110.815 no . . .
C23 C25A H25B 110.820 no . . .
C27A C25A H25A 110.814 no . . .
C27A C25A H25B 110.827 no . . .
H25A C25A H25B 108.877 no . . .
C23 C25B H25C 107.286 no . . .
C23 C25B H25D 107.282 no . . .
C27B C25B H25C 107.288 no . . .
C27B C25B H25D 107.289 no . . .
H25C C25B H25D 106.891 no . . .
C24 C26 H26A 109.090 no . . .
C24 C26 H26B 104.195 no . . .
C28A C26 H26A 95.070 no . . .
C28A C26 H26B 129.325 no . . .
C28B C26 H26A 130.124 no . . .
C28B C26 H26B 95.444 no . . .
H26A C26 H26B 104.673 no . . .
C25A C27A H27A 108.721 no . . .
C25A C27A H27B 108.722 no . . .
C29A C27A H27A 108.719 no . . .
C29A C27A H27B 108.723 no . . .
H27A C27A H27B 107.628 no . . .
C25B C27B H27C 108.016 no . . .
C25B C27B H27D 108.019 no . . .
C29B C27B H27C 108.019 no . . .
C29B C27B H27D 108.011 no . . .
H27C C27B H27D 107.251 no . . .
C26 C28A H28A 108.533 no . . .
C26 C28A H28B 108.536 no . . .
C30A C28A H28A 108.526 no . . .
C30A C28A H28B 108.522 no . . .
H28A C28A H28B 107.522 no . . .
C26 C28B H28C 108.560 no . . .
C26 C28B H28D 108.560 no . . .
C30B C28B H28C 108.575 no . . .
C30B C28B H28D 108.561 no . . .
H28C C28B H28D 107.543 no . . .
C27A C29A H29A 108.925 no . . .
C27A C29A H29B 108.926 no . . .
C31A C29A H29A 108.929 no . . .
C31A C29A H29B 108.927 no . . .
H29A C29A H29B 107.755 no . . .
C27B C29B H29C 109.486 no . . .
C27B C29B H29D 109.496 no . . .
C31B C29B H29C 109.489 no . . .
C31B C29B H29D 109.488 no . . .
H29C C29B H29D 108.066 no . . .
C28A C30A H30A 108.687 no . . .
C28A C30A H30B 108.685 no . . .
C32A C30A H30A 108.686 no . . .
C32A C30A H30B 108.682 no . . .
H30A C30A H30B 107.607 no . . .
C28B C30B H30C 108.855 no . . .
C28B C30B H30D 108.866 no . . .
C32B C30B H30C 108.858 no . . .
C32B C30B H30D 108.863 no . . .
H30C C30B H30D 107.706 no . . .
C29A C31A H31A 109.480 no . . .
C29A C31A H31B 109.475 no . . .
C29A C31A H31C 109.473 no . . .
H31A C31A H31B 109.463 no . . .
H31A C31A H31C 109.462 no . . .
H31B C31A H31C 109.474 no . . .
C29B C31B H31D 109.470 no . . .
C29B C31B H31E 109.466 no . . .
C29B C31B H31F 109.468 no . . .
H31D C31B H31E 109.473 no . . .
H31D C31B H31F 109.476 no . . .
H31E C31B H31F 109.474 no . . .
C30A C32A H32A 109.473 no . . .
C30A C32A H32B 109.475 no . . .
C30A C32A H32C 109.468 no . . .
H32A C32A H32B 109.469 no . . .
H32A C32A H32C 109.468 no . . .
H32B C32A H32C 109.474 no . . .
C30B C32B H32D 109.473 no . . .
C30B C32B H32E 109.471 no . . .
C30B C32B H32F 109.473 no . . .
H32D C32B H32E 109.476 no . . .
H32D C32B H32F 109.468 no . . .
H32E C32B H32F 109.467 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
C16 S1 C17 C18 -0.35(18) no . . . .
C16 S1 C17 C21 -179.01(18) no . . . .
C17 S1 C16 C5 -179.8(2) no . . . .
C17 S1 C16 C15 0.24(17) no . . . .
C12 S2 C19 C20 0.25(18) no . . . .
C12 S2 C19 C22 179.00(18) no . . . .
C19 S2 C12 C7 -178.4(2) no . . . .
C19 S2 C12 C11 0.22(17) no . . . .
C4 C1 C5 C2 59.1(3) no . . . .
C4 C1 C5 C16 -118.0(3) no . . . .
C5 C1 C4 O1 125.5(3) no . . . .
C5 C1 C4 C6 -54.8(3) no . . . .
C4 C1 C8 C7 -58.6(3) no . . . .
C4 C1 C8 C9 121.2(3) no . . . .
C8 C1 C4 O1 -120.4(3) no . . . .
C8 C1 C4 C6 59.3(3) no . . . .
C5 C1 C8 C7 52.0(3) no . . . .
C5 C1 C8 C9 -128.2(3) no . . . .
C8 C1 C5 C2 -51.7(3) no . . . .
C8 C1 C5 C16 131.2(3) no . . . .
C3 C2 C5 C1 0.3(3) no . . . .
C3 C2 C5 C16 177.58(19) no . . . .
C5 C2 C3 C6 -60.7(3) no . . . .
C5 C2 C3 C7 50.7(3) no . . . .
C3 C2 C13 C14 -176.6(2) no . . . .
C13 C2 C3 C6 115.4(3) no . . . .
C13 C2 C3 C7 -133.1(3) no . . . .
C5 C2 C13 C14 -0.7(4) no . . . .
C13 C2 C5 C1 -176.1(2) no . . . .
C13 C2 C5 C16 1.2(4) no . . . .
C2 C3 C6 O2 -117.3(3) no . . . .
C2 C3 C6 C4 60.3(3) no . . . .
C2 C3 C7 C8 -50.3(3) no . . . .
C2 C3 C7 C12 130.8(3) no . . . .
C6 C3 C7 C8 59.5(3) no . . . .
C6 C3 C7 C12 -119.4(3) no . . . .
C7 C3 C6 O2 128.0(3) no . . . .
C7 C3 C6 C4 -54.4(3) no . . . .
O1 C4 C6 O2 -5.9(4) no . . . .
O1 C4 C6 C3 176.3(3) no . . . .
C1 C4 C6 O2 174.3(3) no . . . .
C1 C4 C6 C3 -3.4(3) no . . . .
C1 C5 C16 S1 -3.8(4) no . . . .
C1 C5 C16 C15 176.1(2) no . . . .
C2 C5 C16 S1 179.3(2) no . . . .
C2 C5 C16 C15 -0.8(4) no . . . .
C3 C7 C8 C1 -1.4(3) no . . . .
C3 C7 C8 C9 178.80(19) no . . . .
C3 C7 C12 S2 0.1(4) no . . . .
C3 C7 C12 C11 -178.4(2) no . . . .
C8 C7 C12 S2 -178.75(19) no . . . .
C8 C7 C12 C11 2.7(4) no . . . .
C12 C7 C8 C1 177.61(19) no . . . .
C12 C7 C8 C9 -2.2(4) no . . . .
C1 C8 C9 C10 -179.4(2) no . . . .
C7 C8 C9 C10 0.4(4) no . . . .
C8 C9 C10 C11 0.9(4) no . . . .
C9 C10 C11 C12 -0.4(4) no . . . .
C9 C10 C11 C20 -179.9(3) no . . . .
C10 C11 C12 S2 179.8(2) no . . . .
C10 C11 C12 C7 -1.5(4) no . . . .
C10 C11 C20 C19 -179.7(3) no . . . .
C12 C11 C20 C19 0.8(4) no . . . .
C20 C11 C12 S2 -0.6(3) no . . . .
C20 C11 C12 C7 178.1(2) no . . . .
C2 C13 C14 C15 -0.3(4) no . . . .
C13 C14 C15 C16 0.7(4) no . . . .
C13 C14 C15 C18 -179.5(3) no . . . .
C14 C15 C16 S1 179.8(2) no . . . .
C14 C15 C16 C5 -0.2(4) no . . . .
C14 C15 C18 C17 180.0(3) no . . . .
C16 C15 C18 C17 -0.2(4) no . . . .
C18 C15 C16 S1 -0.1(3) no . . . .
C18 C15 C16 C5 180.0(2) no . . . .
S1 C17 C18 C15 0.4(3) no . . . .
S1 C17 C21 C23 86.5(3) no . . . .
C18 C17 C21 C23 -91.9(4) no . . . .
C21 C17 C18 C15 178.9(3) no . . . .
S2 C19 C20 C11 -0.7(3) no . . . .
S2 C19 C22 C24 66.8(3) no . . . .
C20 C19 C22 C24 -114.7(3) no . . . .
C22 C19 C20 C11 -179.2(3) no . . . .
C17 C21 C23 C25A -171.3(3) no . . . .
C17 C21 C23 C25B -177.3(3) no . . . .
C19 C22 C24 C26 -177.9(3) no . . . .
C21 C23 C25A C27A 174.3(4) no . . . .
C21 C23 C25B C27B -169.2(4) no . . . .
C25A C23 C25B C27B 175.2(16) no . . . .
C25B C23 C25A C27A -19.1(9) no . . . .
C22 C24 C26 C28A 159.5(3) no . . . .
C22 C24 C26 C28B -157.2(3) no . . . .
C23 C25A C27A C29A 172.4(5) no . . . .
C23 C25B C27B C29B 178.2(5) no . . . .
C24 C26 C28A C30A -179.6(3) no . . . .
C24 C26 C28B C30B 169.3(4) no . . . .
C28A C26 C28B C30B -88.2(6) no . . . .
C28B C26 C28A C30A 86.7(6) no . . . .
C25A C27A C29A C31A 177.6(6) no . . . .
C25B C27B C29B C31B 71.0(7) no . . . .
C26 C28A C30A C32A -65.4(7) no . . . .
C26 C28B C30B C32B 63.1(8) 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
S1 C1 3.366(3) no . .
S1 C23 3.557(4) no . .
S2 C3 3.364(3) no . .
S2 C24 3.377(4) no . .
O1 O2 2.858(3) no . .
O1 C5 3.407(3) no . .
O1 C8 3.379(3) no . .
O2 C2 3.328(3) no . .
O2 C7 3.436(4) no . .
C1 C3 2.630(4) no . .
C2 C4 2.820(3) no . .
C2 C8 2.850(4) no . .
C2 C15 2.784(5) no . .
C4 C7 2.807(4) no . .
C4 C9 3.543(4) no . .
C4 C16 3.517(4) no . .
C5 C6 2.790(4) no . .
C5 C7 2.836(4) no . .
C5 C14 2.813(4) no . .
C6 C8 2.847(4) no . .
C6 C12 3.549(4) no . .
C6 C13 3.473(4) no . .
C7 C10 2.796(5) no . .
C8 C11 2.796(4) no . .
C9 C12 2.792(5) no . .
C13 C16 2.787(4) no . .
C18 C23 3.432(5) no . .
C25B C31B 3.219(12) no . .
C26 C32A 3.196(9) no . .
C26 C32B 3.135(11) no . .
O1 C1 3.475(4) no . 2_555
O1 C25A 3.560(9) no . 4_564
O2 C31A 3.568(9) no . 2_565
C1 O1 3.475(4) no . 2_555
C4 C32A 3.557(8) no . 2_645
C6 C31A 3.422(9) no . 2_565
C7 C22 3.591(4) no . 3_676
C7 C31A 3.357(8) no . 2_565
C9 C29A 3.582(7) no . 3_566
C10 C27B 3.474(7) no . 1_565
C10 C29A 3.527(8) no . 3_566
C12 C31A 3.349(8) no . 2_565
C17 C32A 3.584(8) no . 3_676
C21 C32A 3.518(8) no . 3_676
C22 C7 3.591(4) no . 3_676
C24 C31B 3.531(9) no . 1_665
C25A O1 3.560(9) no . 4_565
C27B C10 3.474(7) no . 1_545
C27B C27B 3.202(12) no . 2_555
C28B C28B 3.585(9) no . 2_655
C29A C9 3.582(7) no . 3_566
C29A C10 3.527(8) no . 3_566
C31A O2 3.568(9) no . 2_545
C31A C6 3.422(9) no . 2_545
C31A C7 3.357(8) no . 2_545
C31A C12 3.349(8) no . 2_545
C31B C24 3.531(9) no . 1_445
C32A C4 3.557(8) no . 2_665
C32A C17 3.584(8) no . 3_676
C32A C21 3.518(8) no . 3_676
S1 H1 2.9476 no . .
S1 H18 3.4929 no . .
S1 H21A 2.8327 no . .
S1 H21B 3.5900 no . .
S1 H23A 3.2619 no . .
S2 H3 2.9427 no . .
S2 H20 3.4898 no . .
S2 H22A 2.9533 no . .
S2 H24B 2.9868 no . .
O1 H1 2.6398 no . .
O2 H3 2.6363 no . .
C1 H9 2.7924 no . .
C2 H1 3.3127 no . .
C2 H14 3.2671 no . .
C3 H13 2.7812 no . .
C4 H3 3.4232 no . .
C5 H3 3.2991 no . .
C5 H13 3.2873 no . .
C6 H1 3.4257 no . .
C7 H1 3.3074 no . .
C7 H9 3.2896 no . .
C8 H3 3.3145 no . .
C8 H10 3.2632 no . .
C9 H1 2.7301 no . .
C10 H20 2.8666 no . .
C11 H9 3.2808 no . .
C12 H3 2.7482 no . .
C12 H10 3.2742 no . .
C12 H20 3.2411 no . .
C13 H3 2.7228 no . .
C14 H18 2.8554 no . .
C15 H13 3.2731 no . .
C16 H1 2.7498 no . .
C16 H14 3.2926 no . .
C16 H18 3.2438 no . .
C17 H23A 2.6942 no . .
C17 H23B 2.8164 no . .
C18 H14 2.8027 no . .
C18 H21A 3.2843 no . .
C18 H21B 2.7232 no . .
C18 H23B 3.3698 no . .
C19 H24A 2.7311 no . .
C19 H24B 2.7019 no . .
C20 H10 2.8045 no . .
C20 H22A 3.2011 no . .
C20 H22B 2.6837 no . .
C20 H24A 3.5316 no . .
C21 H18 2.8380 no . .
C21 H25A 2.4474 no . .
C21 H25B 2.5414 no . .
C21 H25C 2.8796 no . .
C21 H25D 3.0085 no . .
C22 H20 2.8423 no . .
C22 H26A 2.7508 no . .
C22 H26B 2.6427 no . .
C23 H27A 2.4671 no . .
C23 H27B 2.5871 no . .
C23 H27C 2.8917 no . .
C23 H27D 2.9165 no . .
C24 H28A 2.7823 no . .
C24 H28B 2.7876 no . .
C24 H28C 2.7594 no . .
C24 H28D 2.5995 no . .
C25A H21A 2.3930 no . .
C25A H21B 2.5347 no . .
C25A H29A 2.7519 no . .
C25A H29B 2.7178 no . .
C25B H21A 2.9353 no . .
C25B H21B 2.9704 no . .
C25B H29C 3.4467 no . .
C25B H29D 2.7877 no . .
C25B H31E 3.4691 no . .
C25B H31F 2.9451 no . .
C26 H22A 2.7216 no . .
C26 H22B 2.7509 no . .
C26 H30A 2.7833 no . .
C26 H30B 3.4593 no . .
C26 H30C 3.4194 no . .
C26 H30D 2.7715 no . .
C26 H32A 2.8780 no . .
C26 H32B 3.5014 no . .
C26 H32D 2.8392 no . .
C26 H32F 3.4001 no . .
C27A H23A 2.5328 no . .
C27A H23B 2.6231 no . .
C27A H31A 2.7287 no . .
C27A H31B 2.7362 no . .
C27A H31C 3.3669 no . .
C27B H23A 2.9032 no . .
C27B H23B 2.6823 no . .
C27B H31D 3.3701 no . .
C27B H31E 2.6637 no . .
C27B H31F 2.7496 no . .
C28A H24A 2.9334 no . .
C28A H24B 2.6361 no . .
C28A H32A 2.7526 no . .
C28A H32B 2.7249 no . .
C28A H32C 3.3640 no . .
C28B H24A 2.5217 no . .
C28B H24B 2.8590 no . .
C28B H32D 2.7642 no . .
C28B H32E 3.3676 no . .
C28B H32F 2.7067 no . .
C29A H25A 2.8272 no . .
C29A H25B 2.7206 no . .
C29B H25C 2.7815 no . .
C29B H25D 2.8069 no . .
C30A H26A 2.7015 no . .
C30A H26B 3.0168 no . .
C30B H26A 3.0776 no . .
C30B H26B 2.6009 no . .
C31A H27A 2.7333 no . .
C31A H27B 2.6987 no . .
C31B H25C 3.5221 no . .
C31B H25D 2.8967 no . .
C31B H27C 3.3478 no . .
C31B H27D 2.6398 no . .
C32A H26A 3.5103 no . .
C32A H26B 3.1594 no . .
C32A H28A 3.3615 no . .
C32A H28B 2.7045 no . .
C32B H26A 3.1251 no . .
C32B H26B 3.3438 no . .
C32B H28C 2.7188 no . .
C32B H28D 3.3665 no . .
H1 H9 2.5734 no . .
H3 H13 2.5576 no . .
H9 H10 2.3351 no . .
H10 H20 2.7781 no . .
H13 H14 2.3295 no . .
H14 H18 2.7709 no . .
H18 H21B 2.6744 no . .
H18 H23B 3.3345 no . .
H20 H22A 3.5256 no . .
H20 H22B 2.5974 no . .
H21A H23A 2.4290 no . .
H21A H23B 2.8667 no . .
H21A H25A 2.1126 no . .
H21A H25B 2.7148 no . .
H21A H25C 3.0919 no . .
H21A H25D 2.8681 no . .
H21B H23A 2.8708 no . .
H21B H23B 2.3347 no . .
H21B H25A 2.7875 no . .
H21B H25B 2.3650 no . .
H21B H25C 2.7693 no . .
H21B H25D 3.3620 no . .
H22A H24A 2.8516 no . .
H22A H24B 2.3739 no . .
H22A H26A 2.5192 no . .
H22A H26B 2.8969 no . .
H22B H24A 2.3500 no . .
H22B H24B 2.8516 no . .
H22B H26A 3.0371 no . .
H22B H26B 2.4857 no . .
H23A H25A 2.4024 no . .
H23A H25B 2.8670 no . .
H23A H25C 2.8780 no . .
H23A H25D 2.3589 no . .
H23A H27A 2.6776 no . .
H23A H27B 2.3606 no . .
H23A H27C 3.1766 no . .
H23A H27D 2.7486 no . .
H23B H25A 2.8662 no . .
H23B H25B 2.3421 no . .
H23B H25C 2.3295 no . .
H23B H25D 2.7895 no . .
H23B H27A 2.3332 no . .
H23B H27B 2.9869 no . .
H23B H27C 2.4951 no . .
H23B H27D 2.9615 no . .
H24A H26A 2.9359 no . .
H24A H26B 2.3072 no . .
H24A H28A 3.2605 no . .
H24A H28B 2.7801 no . .
H24A H28C 2.8043 no . .
H24A H28D 2.2282 no . .
H24B H26A 2.4423 no . .
H24B H26B 2.7834 no . .
H24B H28A 2.4605 no . .
H24B H28B 2.8173 no . .
H24B H28C 2.7576 no . .
H24B H28D 3.0741 no . .
H25A H27A 2.8636 no . .
H25A H27B 2.3358 no . .
H25A H29A 3.1584 no . .
H25A H29B 2.6424 no . .
H25B H27A 2.4204 no . .
H25B H27B 2.8665 no . .
H25B H29A 2.5618 no . .
H25B H29B 2.9428 no . .
H25C H27C 2.3634 no . .
H25C H27D 2.8402 no . .
H25C H29D 2.5747 no . .
H25C H31F 3.1866 no . .
H25D H27C 2.8407 no . .
H25D H27D 2.3415 no . .
H25D H29D 3.0159 no . .
H25D H31E 3.1095 no . .
H25D H31F 2.3891 no . .
H26A H28A 2.2180 no . .
H26A H28B 2.8355 no . .
H26A H28C 2.7445 no . .
H26A H28D 3.0980 no . .
H26A H30A 2.4764 no . .
H26A H30B 3.5244 no . .
H26A H30D 3.2496 no . .
H26A H32A 3.2030 no . .
H26A H32D 2.5385 no . .
H26A H32F 3.3672 no . .
H26B H28A 3.0128 no . .
H26B H28B 2.7146 no . .
H26B H28C 2.7087 no . .
H26B H28D 2.1649 no . .
H26B H30A 3.1427 no . .
H26B H30C 3.4501 no . .
H26B H30D 2.4364 no . .
H26B H32A 2.5776 no . .
H26B H32B 3.4752 no . .
H26B H32D 3.0235 no . .
H27A H29A 2.3559 no . .
H27A H29B 2.8582 no . .
H27A H31A 2.5617 no . .
H27A H31B 3.0396 no . .
H27B H29A 2.8584 no . .
H27B H29B 2.3838 no . .
H27B H31A 2.9750 no . .
H27B H31B 2.5334 no . .
H27B H31C 3.5926 no . .
H27C H29C 2.3177 no . .
H27C H29D 2.4618 no . .
H27C H31E 3.5051 no . .
H27D H29C 2.4462 no . .
H27D H29D 2.8866 no . .
H27D H31D 3.5278 no . .
H27D H31E 2.4025 no . .
H27D H31F 2.9545 no . .
H28A H30A 2.3718 no . .
H28A H30B 2.2920 no . .
H28A H32B 3.5851 no . .
H28B H30A 2.8485 no . .
H28B H30B 2.3701 no . .
H28B H32A 3.0137 no . .
H28B H32B 2.5252 no . .
H28B H32C 3.5859 no . .
H28C H30C 2.3681 no . .
H28C H30D 2.8581 no . .
H28C H32D 3.0551 no . .
H28C H32E 3.5895 no . .
H28C H32F 2.5208 no . .
H28D H30C 2.3175 no . .
H28D H30D 2.3710 no . .
H28D H32F 3.5838 no . .
H29A H31A 2.3637 no . .
H29A H31B 2.8516 no . .
H29A H31C 2.3426 no . .
H29B H31A 2.8517 no . .
H29B H31B 2.3575 no . .
H29B H31C 2.3484 no . .
H29C H31D 2.3160 no . .
H29C H31E 2.3884 no . .
H29C H31F 2.8468 no . .
H29D H31D 2.3787 no . .
H29D H31E 2.8476 no . .
H29D H31F 2.3249 no . .
H30A H32A 2.3399 no . .
H30A H32B 2.8434 no . .
H30A H32C 2.3442 no . .
H30B H32A 2.8427 no . .
H30B H32B 2.3621 no . .
H30B H32C 2.3224 no . .
H30C H32D 2.8464 no . .
H30C H32E 2.3183 no . .
H30C H32F 2.3789 no . .
H30D H32D 2.3336 no . .
H30D H32E 2.3626 no . .
H30D H32F 2.8474 no . .
S1 H30B 3.2240 no . 2_645
S1 H32A 3.5204 no . 3_676
S1 H32D 3.3999 no . 3_676
S1 H32E 2.9933 no . 1_445
S1 H32F 3.4961 no . 2_645
S2 H31B 3.3424 no . 2_565
S2 H31C 3.4533 no . 1_665
S2 H31D 2.9431 no . 1_665
S2 H31E 3.5754 no . 2_565
O1 H1 2.5262 no . 2_555
O1 H9 2.8819 no . 2_555
O1 H21A 3.3353 no . 4_564
O1 H21B 3.0934 no . 4_564
O1 H25A 3.2994 no . 4_564
O1 H25B 2.9440 no . 4_564
O1 H25C 3.3695 no . 4_564
O1 H29C 3.1830 no . 2_565
O1 H29D 3.5698 no . 2_565
O1 H31A 3.4289 no . 2_565
O1 H31C 3.5993 no . 2_565
O1 H32C 2.7381 no . 2_645
O1 H32E 3.1212 no . 2_645
O2 H3 2.9147 no . 2_655
O2 H13 2.7593 no . 2_655
O2 H20 2.8984 no . 4_574
O2 H21B 2.8247 no . 4_564
O2 H31C 2.6727 no . 2_565
O2 H31D 3.0519 no . 2_565
O2 H32B 3.5339 no . 2_645
O2 H32C 3.5482 no . 2_645
C1 H1 3.5280 no . 2_555
C2 H22A 3.4960 no . 3_676
C2 H22B 2.9380 no . 3_676
C2 H30C 2.9547 no . 2_645
C2 H32B 2.9722 no . 2_645
C3 H3 3.0308 no . 2_655
C3 H22B 3.5430 no . 3_676
C3 H31C 3.4122 no . 2_565
C4 H1 3.3003 no . 2_555
C4 H29C 3.0833 no . 2_565
C4 H30C 3.5656 no . 2_645
C4 H31A 3.1624 no . 2_565
C4 H31C 3.3087 no . 2_565
C4 H32B 3.3734 no . 2_645
C4 H32C 2.8671 no . 2_645
C4 H32E 3.4037 no . 2_645
C5 H22A 3.5594 no . 3_676
C5 H22B 3.3956 no . 3_676
C5 H30C 2.9958 no . 2_645
C5 H32B 3.0025 no . 2_645
C5 H32C 3.3857 no . 2_645
C6 H3 3.3067 no . 2_655
C6 H13 3.3045 no . 2_655
C6 H21B 3.5376 no . 4_564
C6 H29C 3.3536 no . 2_565
C6 H30C 3.4792 no . 2_645
C6 H31A 3.2628 no . 2_565
C6 H31C 2.7337 no . 2_565
C6 H31D 3.2712 no . 2_565
C6 H32B 3.2953 no . 2_645
C6 H32C 3.3612 no . 2_645
C7 H22A 2.9570 no . 3_676
C7 H22B 3.4371 no . 3_676
C7 H29C 3.3097 no . 2_565
C7 H31A 2.9830 no . 2_565
C7 H31B 3.3039 no . 2_565
C7 H31C 3.2290 no . 2_565
C8 H22A 3.0268 no . 3_676
C8 H29C 3.1289 no . 2_565
C8 H31A 2.9518 no . 2_565
C9 H22A 3.2132 no . 3_676
C9 H27C 3.0388 no . 1_565
C9 H29A 3.2682 no . 3_566
C9 H29B 2.9513 no . 3_566
C9 H29C 3.5442 no . 1_565
C9 H29C 3.3363 no . 2_565
C9 H29D 3.2860 no . 1_565
C9 H31A 3.1718 no . 2_565
C9 H31F 3.2902 no . 3_566
C10 H22A 3.3191 no . 3_676
C10 H23B 3.5259 no . 1_565
C10 H25B 3.3998 no . 1_565
C10 H25C 3.1707 no . 1_565
C10 H27A 3.2863 no . 1_565
C10 H27C 2.7538 no . 1_565
C10 H29A 3.1389 no . 3_566
C10 H29B 3.0366 no . 3_566
C10 H29D 3.4867 no . 1_565
C10 H29D 3.4370 no . 3_566
C10 H31A 3.3837 no . 2_565
C10 H31D 3.4316 no . 3_566
C10 H31F 3.2353 no . 3_566
C11 H22A 3.2826 no . 3_676
C11 H27C 3.5870 no . 1_565
C11 H31A 3.3930 no . 2_565
C11 H31B 3.1697 no . 2_565
C11 H31E 3.5539 no . 2_565
C12 H22A 3.1069 no . 3_676
C12 H31A 3.1736 no . 2_565
C12 H31B 2.8956 no . 2_565
C12 H31C 3.4439 no . 2_565
C12 H31E 3.3394 no . 2_565
C13 H13 3.5889 no . 2_655
C13 H18 3.3297 no . 3_666
C13 H22B 2.9620 no . 3_676
C13 H28D 3.5114 no . 1_545
C13 H30C 2.9061 no . 2_645
C13 H30D 3.3846 no . 1_545
C13 H32B 3.0336 no . 2_645
C14 H14 3.2039 no . 3_666
C14 H18 3.2239 no . 3_666
C14 H22B 3.4132 no . 3_676
C14 H26B 3.4593 no . 1_545
C14 H26B 3.5771 no . 3_676
C14 H28B 3.3717 no . 2_645
C14 H28C 3.4848 no . 2_645
C14 H28D 2.9839 no . 1_545
C14 H28D 3.5542 no . 2_645
C14 H30C 2.8953 no . 2_645
C14 H30D 3.3370 no . 1_545
C14 H32B 3.1207 no . 2_645
C15 H14 3.2218 no . 3_666
C15 H26B 3.1245 no . 3_676
C15 H28B 3.3481 no . 2_645
C15 H28C 3.4092 no . 2_645
C15 H30B 3.2265 no . 2_645
C15 H30C 2.9414 no . 2_645
C15 H32B 3.1569 no . 2_645
C16 H26B 3.1920 no . 3_676
C16 H30B 3.1491 no . 2_645
C16 H30C 2.9828 no . 2_645
C16 H32B 3.0895 no . 2_645
C16 H32C 3.5695 no . 2_645
C16 H32F 3.4594 no . 2_645
C17 H30B 3.2541 no . 2_645
C17 H30D 2.9841 no . 3_676
C17 H32A 2.7446 no . 3_676
C17 H32D 3.5451 no . 3_676
C18 H14 3.1420 no . 3_666
C18 H26B 3.4758 no . 3_676
C18 H28B 3.4693 no . 2_645
C18 H28C 3.4805 no . 2_645
C18 H30B 3.2785 no . 2_645
C18 H30D 3.0676 no . 3_676
C18 H32A 3.0297 no . 3_676
C20 H23B 3.4343 no . 1_565
C21 H30A 3.3900 no . 1_445
C21 H30D 3.2868 no . 3_676
C21 H32A 2.9721 no . 3_676
C21 H32C 3.1485 no . 3_676
C21 H32D 3.4042 no . 1_445
C21 H32E 3.4293 no . 3_676
C22 H29B 3.5471 no . 1_665
C22 H31F 3.1972 no . 1_665
C23 H10 3.5856 no . 1_545
C23 H27D 3.3885 no . 2_555
C23 H30A 3.0487 no . 1_445
C23 H32D 3.3119 no . 1_445
C23 H32F 3.5122 no . 1_445
C24 H24A 3.2117 no . 2_655
C24 H24B 3.3147 no . 2_655
C24 H28B 3.3907 no . 2_655
C24 H28C 3.4329 no . 2_655
C24 H29B 3.4879 no . 1_665
C24 H31E 3.2486 no . 1_665
C24 H31F 3.0643 no . 1_665
C25A H10 3.1762 no . 1_545
C25A H26A 3.3770 no . 1_445
C25A H30A 3.0695 no . 1_445
C25B H10 2.9532 no . 1_545
C25B H26A 3.5193 no . 1_445
C25B H27D 3.5601 no . 2_555
C26 H14 3.2400 no . 1_565
C26 H25D 3.4822 no . 1_665
C26 H27B 3.5889 no . 1_665
C26 H29B 3.4327 no . 1_665
C26 H31E 3.5753 no . 1_665
C26 H31F 3.2035 no . 1_665
C27A H10 3.3169 no . 1_545
C27A H26A 3.3488 no . 1_445
C27A H27A 3.5940 no . 2_555
C27A H28A 3.0538 no . 1_445
C27A H30A 3.4531 no . 1_445
C27B H9 3.5344 no . 1_545
C27B H10 3.0249 no . 1_545
C27B H27C 2.6313 no . 2_555
C27B H27D 2.8409 no . 2_555
C28A H24A 3.1309 no . 2_655
C28A H27B 2.9396 no . 1_665
C28B H14 2.9933 no . 1_565
C28B H24A 3.0738 no . 2_655
C28B H28C 3.5944 no . 2_655
C28B H28D 2.7266 no . 2_655
C29A H9 3.3067 no . 3_566
C29A H10 3.1863 no . 3_566
C29A H26A 3.3577 no . 1_445
C29A H28A 3.5180 no . 1_445
C29B H9 3.1117 no . 1_545
C29B H10 3.4823 no . 1_545
C29B H10 3.5330 no . 3_566
C29B H27C 3.4132 no . 2_555
C30A H23A 3.1294 no . 1_665
C30A H25A 3.3907 no . 1_665
C30A H27B 3.2236 no . 1_665
C30B H13 3.3459 no . 1_565
C30B H14 3.2435 no . 1_565
C31A H24B 3.5275 no . 1_445
C31B H10 3.4449 no . 3_566
C31B H22A 3.2749 no . 1_445
C31B H24B 2.8162 no . 1_445
C31B H26A 3.3167 no . 1_445
C32A H13 3.5031 no . 1_565
C32A H21A 3.2280 no . 3_676
C32A H21B 3.2114 no . 3_676
C32B H21A 3.4906 no . 1_665
C32B H21A 3.3385 no . 3_676
C32B H23A 3.1374 no . 1_665
H1 O1 2.5262 no . 2_555
H1 C1 3.5280 no . 2_555
H1 C4 3.3003 no . 2_555
H1 H1 2.9025 no . 2_555
H3 O2 2.9147 no . 2_655
H3 C3 3.0308 no . 2_655
H3 C6 3.3067 no . 2_655
H3 H3 2.1946 no . 2_655
H3 H13 3.3996 no . 2_655
H9 O1 2.8819 no . 2_555
H9 C27B 3.5344 no . 1_565
H9 C29A 3.3067 no . 3_566
H9 C29B 3.1117 no . 1_565
H9 H25A 3.3801 no . 3_566
H9 H25B 3.1292 no . 3_566
H9 H25C 3.1852 no . 3_566
H9 H25D 3.4912 no . 3_566
H9 H27A 3.5517 no . 1_565
H9 H27C 3.0201 no . 1_565
H9 H29A 3.0398 no . 1_565
H9 H29A 2.8913 no . 3_566
H9 H29B 2.8336 no . 3_566
H9 H29C 2.9193 no . 1_565
H9 H29D 2.6052 no . 1_565
H9 H29D 3.4260 no . 3_566
H9 H31A 3.4019 no . 1_565
H9 H31F 3.3027 no . 3_566
H10 C23 3.5856 no . 1_565
H10 C25A 3.1762 no . 1_565
H10 C25B 2.9532 no . 1_565
H10 C27A 3.3169 no . 1_565
H10 C27B 3.0249 no . 1_565
H10 C29A 3.1863 no . 3_566
H10 C29B 3.4823 no . 1_565
H10 C29B 3.5330 no . 3_566
H10 C31B 3.4449 no . 3_566
H10 H23B 3.0702 no . 1_565
H10 H25B 2.5000 no . 1_565
H10 H25C 2.3026 no . 1_565
H10 H27A 2.8606 no . 1_565
H10 H27C 2.5240 no . 1_565
H10 H29A 3.0059 no . 1_565
H10 H29A 2.6199 no . 3_566
H10 H29B 2.9634 no . 3_566
H10 H29D 3.0064 no . 1_565
H10 H29D 2.7902 no . 3_566
H10 H31C 3.2148 no . 3_566
H10 H31D 3.1459 no . 3_566
H10 H31F 3.1925 no . 3_566
H13 O2 2.7593 no . 2_655
H13 C6 3.3045 no . 2_655
H13 C13 3.5889 no . 2_655
H13 C30B 3.3459 no . 1_545
H13 C32A 3.5031 no . 1_545
H13 H3 3.3996 no . 2_655
H13 H13 3.3090 no . 2_655
H13 H18 3.1266 no . 3_666
H13 H22B 3.2298 no . 3_676
H13 H28D 3.4063 no . 1_545
H13 H30C 3.0855 no . 1_545
H13 H30C 3.4409 no . 2_645
H13 H30D 2.7821 no . 1_545
H13 H32A 3.1471 no . 1_545
H13 H32B 2.9914 no . 1_545
H13 H32B 3.5535 no . 2_645
H14 C14 3.2039 no . 3_666
H14 C15 3.2218 no . 3_666
H14 C18 3.1420 no . 3_666
H14 C26 3.2400 no . 1_545
H14 C28B 2.9933 no . 1_545
H14 C30B 3.2435 no . 1_545
H14 H14 2.9870 no . 3_666
H14 H18 2.9367 no . 3_666
H14 H24A 3.2632 no . 1_545
H14 H26B 2.5220 no . 1_545
H14 H28B 3.3406 no . 2_645
H14 H28C 3.4612 no . 2_645
H14 H28D 2.4072 no . 1_545
H14 H28D 3.4448 no . 2_645
H14 H30C 3.5589 no . 1_545
H14 H30C 3.4220 no . 2_645
H14 H30D 2.6820 no . 1_545
H14 H32A 3.0751 no . 1_545
H14 H32B 3.5471 no . 1_545
H18 C13 3.3297 no . 3_666
H18 C14 3.2239 no . 3_666
H18 H13 3.1266 no . 3_666
H18 H14 2.9367 no . 3_666
H18 H20 2.9561 no . 1_545
H18 H22B 2.8772 no . 1_545
H18 H24A 3.2885 no . 1_545
H18 H28B 3.4766 no . 2_645
H18 H28C 3.4862 no . 2_645
H18 H30D 3.2004 no . 3_676
H18 H32A 3.2542 no . 3_676
H20 O2 2.8984 no . 4_575
H20 H18 2.9561 no . 1_565
H20 H21B 3.0138 no . 1_565
H20 H23B 2.9961 no . 1_565
H21A O1 3.3353 no . 4_565
H21A C32A 3.2280 no . 3_676
H21A C32B 3.4906 no . 1_445
H21A C32B 3.3385 no . 3_676
H21A H30A 2.8834 no . 1_445
H21A H30D 3.2928 no . 3_676
H21A H32A 2.8878 no . 3_676
H21A H32C 2.7043 no . 3_676
H21A H32D 2.7576 no . 1_445
H21A H32D 3.1550 no . 3_676
H21A H32E 3.5300 no . 1_445
H21A H32E 2.7823 no . 3_676
H21B O1 3.0934 no . 4_565
H21B O2 2.8247 no . 4_565
H21B C6 3.5376 no . 4_565
H21B C32A 3.2114 no . 3_676
H21B H20 3.0138 no . 1_545
H21B H30D 2.9721 no . 3_676
H21B H32A 2.7444 no . 3_676
H21B H32C 2.8313 no . 3_676
H21B H32E 3.3280 no . 3_676
H22A C2 3.4960 no . 3_676
H22A C5 3.5594 no . 3_676
H22A C7 2.9570 no . 3_676
H22A C8 3.0268 no . 3_676
H22A C9 3.2132 no . 3_676
H22A C10 3.3191 no . 3_676
H22A C11 3.2826 no . 3_676
H22A C12 3.1069 no . 3_676
H22A C31B 3.2749 no . 1_665
H22A H29B 2.8005 no . 1_665
H22A H31D 3.2631 no . 1_665
H22A H31E 3.5808 no . 1_665
H22A H31F 2.5515 no . 1_665
H22B C2 2.9380 no . 3_676
H22B C3 3.5430 no . 3_676
H22B C5 3.3956 no . 3_676
H22B C7 3.4371 no . 3_676
H22B C13 2.9620 no . 3_676
H22B C14 3.4132 no . 3_676
H22B H13 3.2298 no . 3_676
H22B H18 2.8772 no . 1_565
H23A C30A 3.1294 no . 1_445
H23A C32B 3.1374 no . 1_445
H23A H23A 2.9264 no . 2_555
H23A H27B 3.5271 no . 2_555
H23A H27D 3.2792 no . 2_555
H23A H28A 3.5479 no . 1_445
H23A H30A 2.4776 no . 1_445
H23A H30B 2.9119 no . 1_445
H23A H30B 3.2490 no . 2_645
H23A H32D 2.8391 no . 1_445
H23A H32E 3.4549 no . 1_445
H23A H32F 2.6680 no . 1_445
H23A H32F 3.4089 no . 2_645
H23B C10 3.5259 no . 1_545
H23B C20 3.4343 no . 1_545
H23B H10 3.0702 no . 1_545
H23B H20 2.9961 no . 1_545
H23B H27B 3.1562 no . 2_555
H23B H27D 2.7249 no . 2_555
H23B H28A 3.4705 no . 2_645
H23B H30B 3.5877 no . 2_645
H24A C24 3.2117 no . 2_655
H24A C28A 3.1309 no . 2_655
H24A C28B 3.0738 no . 2_655
H24A H14 3.2632 no . 1_565
H24A H18 3.2885 no . 1_565
H24A H24A 2.8127 no . 2_655
H24A H24B 2.8228 no . 2_655
H24A H28A 3.0725 no . 2_655
H24A H28B 2.4239 no . 2_655
H24A H28C 2.4599 no . 2_655
H24A H28D 2.8729 no . 2_655
H24B C24 3.3147 no . 2_655
H24B C31A 3.5275 no . 1_665
H24B C31B 2.8162 no . 1_665
H24B H24A 2.8228 no . 2_655
H24B H24B 2.8678 no . 2_655
H24B H29B 3.1073 no . 1_665
H24B H31B 2.8526 no . 1_665
H24B H31D 3.0197 no . 1_665
H24B H31E 2.3981 no . 1_665
H24B H31F 2.5905 no . 1_665
H25A O1 3.2994 no . 4_565
H25A C30A 3.3907 no . 1_445
H25A H9 3.3801 no . 3_566
H25A H26A 2.6266 no . 1_445
H25A H28A 3.4222 no . 1_445
H25A H30A 2.5089 no . 1_445
H25B O1 2.9440 no . 4_565
H25B C10 3.3998 no . 1_545
H25B H9 3.1292 no . 3_566
H25B H10 2.5000 no . 1_545
H25B H29A 3.4536 no . 3_556
H25C O1 3.3695 no . 4_565
H25C C10 3.1707 no . 1_545
H25C H9 3.1852 no . 3_566
H25C H10 2.3026 no . 1_545
H25C H29D 3.1736 no . 3_556
H25D C26 3.4822 no . 1_445
H25D H9 3.4912 no . 3_566
H25D H26A 2.5383 no . 1_445
H25D H32D 2.9433 no . 1_445
H25D H32F 3.5052 no . 1_445
H26A C25A 3.3770 no . 1_665
H26A C25B 3.5193 no . 1_665
H26A C27A 3.3488 no . 1_665
H26A C29A 3.3577 no . 1_665
H26A C31B 3.3167 no . 1_665
H26A H25A 2.6266 no . 1_665
H26A H25D 2.5383 no . 1_665
H26A H27B 2.9691 no . 1_665
H26A H29B 2.6129 no . 1_665
H26A H31E 3.2608 no . 1_665
H26A H31F 2.5324 no . 1_665
H26B C14 3.4593 no . 1_565
H26B C14 3.5771 no . 3_676
H26B C15 3.1245 no . 3_676
H26B C16 3.1920 no . 3_676
H26B C18 3.4758 no . 3_676
H26B H14 2.5220 no . 1_565
H27A C10 3.2863 no . 1_545
H27A C27A 3.5940 no . 2_555
H27A H9 3.5517 no . 1_545
H27A H10 2.8606 no . 1_545
H27A H27A 2.8044 no . 2_555
H27A H27B 3.4823 no . 2_555
H27B C26 3.5889 no . 1_445
H27B C28A 2.9396 no . 1_445
H27B C30A 3.2236 no . 1_445
H27B H23A 3.5271 no . 2_555
H27B H23B 3.1562 no . 2_555
H27B H26A 2.9691 no . 1_445
H27B H27A 3.4823 no . 2_555
H27B H28A 2.1507 no . 1_445
H27B H30A 2.8683 no . 1_445
H27B H30B 3.2618 no . 1_445
H27C C9 3.0388 no . 1_545
H27C C10 2.7538 no . 1_545
H27C C11 3.5870 no . 1_545
H27C C27B 2.6313 no . 2_555
H27C C29B 3.4132 no . 2_555
H27C H9 3.0201 no . 1_545
H27C H10 2.5240 no . 1_545
H27C H27C 2.2256 no . 2_555
H27C H27D 2.2121 no . 2_555
H27C H29C 3.0879 no . 2_555
H27D C23 3.3885 no . 2_555
H27D C25B 3.5601 no . 2_555
H27D C27B 2.8409 no . 2_555
H27D H23A 3.2792 no . 2_555
H27D H23B 2.7249 no . 2_555
H27D H27C 2.2121 no . 2_555
H27D H27D 2.6370 no . 2_555
H28A C27A 3.0538 no . 1_665
H28A C29A 3.5180 no . 1_665
H28A H23A 3.5479 no . 1_665
H28A H23B 3.4705 no . 2_665
H28A H24A 3.0725 no . 2_655
H28A H25A 3.4222 no . 1_665
H28A H27B 2.1507 no . 1_665
H28A H29B 3.2992 no . 1_665
H28A H31B 3.0494 no . 1_665
H28B C14 3.3717 no . 2_665
H28B C15 3.3481 no . 2_665
H28B C18 3.4693 no . 2_665
H28B C24 3.3907 no . 2_655
H28B H14 3.3406 no . 2_665
H28B H18 3.4766 no . 2_665
H28B H24A 2.4239 no . 2_655
H28B H28B 3.5355 no . 2_655
H28C C14 3.4848 no . 2_665
H28C C15 3.4092 no . 2_665
H28C C18 3.4805 no . 2_665
H28C C24 3.4329 no . 2_655
H28C C28B 3.5944 no . 2_655
H28C H14 3.4612 no . 2_665
H28C H18 3.4862 no . 2_665
H28C H24A 2.4599 no . 2_655
H28C H28D 2.7226 no . 2_655
H28D C13 3.5114 no . 1_565
H28D C14 2.9839 no . 1_565
H28D C14 3.5542 no . 2_665
H28D C28B 2.7266 no . 2_655
H28D H13 3.4063 no . 1_565
H28D H14 2.4072 no . 1_565
H28D H14 3.4448 no . 2_665
H28D H24A 2.8729 no . 2_655
H28D H28C 2.7226 no . 2_655
H28D H28D 1.9137 no . 2_655
H28D H30C 3.4782 no . 2_655
H29A C9 3.2682 no . 3_566
H29A C10 3.1389 no . 3_566
H29A H9 3.0398 no . 1_545
H29A H9 2.8913 no . 3_566
H29A H10 3.0059 no . 1_545
H29A H10 2.6199 no . 3_566
H29A H25B 3.4536 no . 3_556
H29A H29A 2.8887 no . 3_556
H29B C9 2.9513 no . 3_566
H29B C10 3.0366 no . 3_566
H29B C22 3.5471 no . 1_445
H29B C24 3.4879 no . 1_445
H29B C26 3.4327 no . 1_445
H29B H9 2.8336 no . 3_566
H29B H10 2.9634 no . 3_566
H29B H22A 2.8005 no . 1_445
H29B H24B 3.1073 no . 1_445
H29B H26A 2.6129 no . 1_445
H29B H28A 3.2992 no . 1_445
H29C O1 3.1830 no . 2_545
H29C C4 3.0833 no . 2_545
H29C C6 3.3536 no . 2_545
H29C C7 3.3097 no . 2_545
H29C C8 3.1289 no . 2_545
H29C C9 3.5442 no . 1_545
H29C C9 3.3363 no . 2_545
H29C H9 2.9193 no . 1_545
H29C H27C 3.0879 no . 2_555
H29D O1 3.5698 no . 2_545
H29D C9 3.2860 no . 1_545
H29D C10 3.4867 no . 1_545
H29D C10 3.4370 no . 3_566
H29D H9 2.6052 no . 1_545
H29D H9 3.4260 no . 3_566
H29D H10 3.0064 no . 1_545
H29D H10 2.7902 no . 3_566
H29D H25C 3.1736 no . 3_556
H29D H29D 3.1926 no . 3_556
H30A C21 3.3900 no . 1_665
H30A C23 3.0487 no . 1_665
H30A C25A 3.0695 no . 1_665
H30A C27A 3.4531 no . 1_665
H30A H21A 2.8834 no . 1_665
H30A H23A 2.4776 no . 1_665
H30A H25A 2.5089 no . 1_665
H30A H27B 2.8683 no . 1_665
H30B S1 3.2240 no . 2_665
H30B C15 3.2265 no . 2_665
H30B C16 3.1491 no . 2_665
H30B C17 3.2541 no . 2_665
H30B C18 3.2785 no . 2_665
H30B H23A 2.9119 no . 1_665
H30B H23A 3.2490 no . 2_665
H30B H23B 3.5877 no . 2_665
H30B H27B 3.2618 no . 1_665
H30C C2 2.9547 no . 2_665
H30C C4 3.5656 no . 2_665
H30C C5 2.9958 no . 2_665
H30C C6 3.4792 no . 2_665
H30C C13 2.9061 no . 2_665
H30C C14 2.8953 no . 2_665
H30C C15 2.9414 no . 2_665
H30C C16 2.9828 no . 2_665
H30C H13 3.0855 no . 1_565
H30C H13 3.4409 no . 2_665
H30C H14 3.5589 no . 1_565
H30C H14 3.4220 no . 2_665
H30C H28D 3.4782 no . 2_655
H30D C13 3.3846 no . 1_565
H30D C14 3.3370 no . 1_565
H30D C17 2.9841 no . 3_676
H30D C18 3.0676 no . 3_676
H30D C21 3.2868 no . 3_676
H30D H13 2.7821 no . 1_565
H30D H14 2.6820 no . 1_565
H30D H18 3.2004 no . 3_676
H30D H21A 3.2928 no . 3_676
H30D H21B 2.9721 no . 3_676
H31A O1 3.4289 no . 2_545
H31A C4 3.1624 no . 2_545
H31A C6 3.2628 no . 2_545
H31A C7 2.9830 no . 2_545
H31A C8 2.9518 no . 2_545
H31A C9 3.1718 no . 2_545
H31A C10 3.3837 no . 2_545
H31A C11 3.3930 no . 2_545
H31A C12 3.1736 no . 2_545
H31A H9 3.4019 no . 1_545
H31B S2 3.3424 no . 2_545
H31B C7 3.3039 no . 2_545
H31B C11 3.1697 no . 2_545
H31B C12 2.8956 no . 2_545
H31B H24B 2.8526 no . 1_445
H31B H28A 3.0494 no . 1_445
H31C S2 3.4533 no . 1_445
H31C O1 3.5993 no . 2_545
H31C O2 2.6727 no . 2_545
H31C C3 3.4122 no . 2_545
H31C C4 3.3087 no . 2_545
H31C C6 2.7337 no . 2_545
H31C C7 3.2290 no . 2_545
H31C C12 3.4439 no . 2_545
H31C H10 3.2148 no . 3_566
H31D S2 2.9431 no . 1_445
H31D O2 3.0519 no . 2_545
H31D C6 3.2712 no . 2_545
H31D C10 3.4316 no . 3_566
H31D H10 3.1459 no . 3_566
H31D H22A 3.2631 no . 1_445
H31D H24B 3.0197 no . 1_445
H31E S2 3.5754 no . 2_545
H31E C11 3.5539 no . 2_545
H31E C12 3.3394 no . 2_545
H31E C24 3.2486 no . 1_445
H31E C26 3.5753 no . 1_445
H31E H22A 3.5808 no . 1_445
H31E H24B 2.3981 no . 1_445
H31E H26A 3.2608 no . 1_445
H31F C9 3.2902 no . 3_566
H31F C10 3.2353 no . 3_566
H31F C22 3.1972 no . 1_445
H31F C24 3.0643 no . 1_445
H31F C26 3.2035 no . 1_445
H31F H9 3.3027 no . 3_566
H31F H10 3.1925 no . 3_566
H31F H22A 2.5515 no . 1_445
H31F H24B 2.5905 no . 1_445
H31F H26A 2.5324 no . 1_445
H32A S1 3.5204 no . 3_676
H32A C17 2.7446 no . 3_676
H32A C18 3.0297 no . 3_676
H32A C21 2.9721 no . 3_676
H32A H13 3.1471 no . 1_565
H32A H14 3.0751 no . 1_565
H32A H18 3.2542 no . 3_676
H32A H21A 2.8878 no . 3_676
H32A H21B 2.7444 no . 3_676
H32B O2 3.5339 no . 2_665
H32B C2 2.9722 no . 2_665
H32B C4 3.3734 no . 2_665
H32B C5 3.0025 no . 2_665
H32B C6 3.2953 no . 2_665
H32B C13 3.0336 no . 2_665
H32B C14 3.1207 no . 2_665
H32B C15 3.1569 no . 2_665
H32B C16 3.0895 no . 2_665
H32B H13 2.9914 no . 1_565
H32B H13 3.5535 no . 2_665
H32B H14 3.5471 no . 1_565
H32C O1 2.7381 no . 2_665
H32C O2 3.5482 no . 2_665
H32C C4 2.8671 no . 2_665
H32C C5 3.3857 no . 2_665
H32C C6 3.3612 no . 2_665
H32C C16 3.5695 no . 2_665
H32C C21 3.1485 no . 3_676
H32C H21A 2.7043 no . 3_676
H32C H21B 2.8313 no . 3_676
H32D S1 3.3999 no . 3_676
H32D C17 3.5451 no . 3_676
H32D C21 3.4042 no . 1_665
H32D C23 3.3119 no . 1_665
H32D H21A 2.7576 no . 1_665
H32D H21A 3.1550 no . 3_676
H32D H23A 2.8391 no . 1_665
H32D H25D 2.9433 no . 1_665
H32E S1 2.9933 no . 1_665
H32E O1 3.1212 no . 2_665
H32E C4 3.4037 no . 2_665
H32E C21 3.4293 no . 3_676
H32E H21A 3.5300 no . 1_665
H32E H21A 2.7823 no . 3_676
H32E H21B 3.3280 no . 3_676
H32E H23A 3.4549 no . 1_665
H32F S1 3.4961 no . 2_665
H32F C16 3.4594 no . 2_665
H32F C23 3.5122 no . 1_665
H32F H23A 2.6680 no . 1_665
H32F H23A 3.4089 no . 2_665
H32F H25D 3.5052 no . 1_665

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

#==============================================================================
# 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        
2,8-Dihexyl-6,12-dihydro-6,12-ethanoanthra[1,2-b:5,6-b']dithiophene-13,14-dione
_chemical_name_common            C6-BADTDK
