#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/98/2229896.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229896
loop_
_publ_author_name
'Yu, Cheng-Xiang'
'Zhu, Yu-Lan'
'Chen, Zhao-Xiang'
'Lu, Ming-Zhu'
'Wang, Kun'
_publ_section_title
;
 4,4',5,5'-Tetrakis(benzylsulfanyl)tetrathiafulvalene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o821
_journal_paper_doi               10.1107/S1600536811007823
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C34 H28 S8'
_chemical_formula_moiety         'C34 H28 S8'
_chemical_formula_sum            'C34 H28 S8'
_chemical_formula_weight         693.04
_chemical_name_systematic
;
4,4',5,5'-Tetrakis(benzylsulfanyl)tetrathiafulvalene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.199(2)
_cell_angle_beta                 95.238(2)
_cell_angle_gamma                95.922(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7450(7)
_cell_length_b                   17.052(2)
_cell_length_c                   18.701(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.22
_cell_volume                     1630.1(4)
_computing_cell_refinement       'SAINT  (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11631
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                3518
_reflns_number_total             5688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zq2088.cif
_cod_data_source_block           I
_cod_database_code               2229896
_cod_database_fobs_code          2229896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.76116(19) 0.45649(8) 0.06508(7) 0.0626(3) Uani d . 1 . .
S S2 0.7452(2) 0.41173(8) -0.10618(7) 0.0624(3) Uani d . 1 . .
S S3 0.2978(2) 0.28449(8) -0.15494(7) 0.0675(4) Uani d . 1 . .
S S4 0.30556(19) 0.33663(8) 0.03726(7) 0.0634(3) Uani d . 1 . .
S S5 1.18791(19) 0.39890(7) 0.44406(7) 0.0604(3) Uani d . 1 . .
S S6 1.37020(19) 0.51995(7) 0.61260(7) 0.0634(3) Uani d . 1 . .
S S7 0.9859(2) 0.44729(8) 0.67531(7) 0.0707(4) Uani d . 1 . .
S S8 0.77397(19) 0.31193(7) 0.48536(8) 0.0666(4) Uani d . 1 . .
C C1 0.8989(7) 0.4720(3) -0.0086(2) 0.0521(10) Uani d . 1 . .
C C2 0.5204(7) 0.3564(3) -0.0793(3) 0.0525(10) Uani d . 1 . .
C C3 0.5289(7) 0.3773(2) -0.0010(3) 0.0503(10) Uani d . 1 . .
C C4 0.4542(9) 0.1914(3) -0.2040(3) 0.0772(14) Uani d . 1 . .
H H4A 0.3542 0.1486 -0.2525 0.093 Uiso calc R 1 . .
H H4B 0.5966 0.2120 -0.2192 0.093 Uiso calc R 1 . .
C C5 0.5204(8) 0.1480(3) -0.1528(3) 0.0588(11) Uani d . 1 . .
C C6 0.3653(9) 0.0843(3) -0.1473(3) 0.0846(16) Uani d . 1 . .
H H6 0.2151 0.0674 -0.1773 0.101 Uiso calc R 1 . .
C C7 0.4232(10) 0.0452(3) -0.0998(4) 0.0864(16) Uani d . 1 . .
H H7 0.3148 0.0020 -0.0977 0.104 Uiso calc R 1 . .
C C8 0.6399(11) 0.0697(4) -0.0556(4) 0.0893(16) Uani d . 1 . .
H H8 0.6809 0.0432 -0.0229 0.107 Uiso calc R 1 . .
C C9 0.7975(10) 0.1321(4) -0.0583(3) 0.0893(16) Uani d . 1 . .
H H9 0.9465 0.1485 -0.0276 0.107 Uiso calc R 1 . .
C C10 0.7390(8) 0.1713(3) -0.1062(3) 0.0745(14) Uani d . 1 . .
H H10 0.8490 0.2146 -0.1074 0.089 Uiso calc R 1 . .
C C11 0.4694(8) 0.3179(3) 0.1146(3) 0.0768(14) Uani d . 1 . .
H H11A 0.5860 0.2803 0.0928 0.092 Uiso calc R 1 . .
H H11B 0.5503 0.3730 0.1573 0.092 Uiso calc R 1 . .
C C12 0.2902(7) 0.2742(3) 0.1453(3) 0.0576(11) Uani d . 1 . .
C C13 0.2587(10) 0.1853(4) 0.1199(3) 0.0823(15) Uani d . 1 . .
H H13 0.3578 0.1525 0.0862 0.099 Uiso calc R 1 . .
C C14 0.0888(10) 0.1439(3) 0.1422(3) 0.0807(15) Uani d . 1 . .
H H14 0.0690 0.0833 0.1236 0.097 Uiso calc R 1 . .
C C15 -0.0532(9) 0.1920(4) 0.1922(3) 0.0787(15) Uani d . 1 . .
H H15 -0.1715 0.1637 0.2078 0.094 Uiso calc R 1 . .
C C16 -0.0264(9) 0.2797(4) 0.2199(3) 0.0754(14) Uani d . 1 . .
H H16 -0.1243 0.3120 0.2544 0.090 Uiso calc R 1 . .
C C17 0.1477(9) 0.3207(3) 0.1963(3) 0.0734(13) Uani d . 1 . .
H H17 0.1684 0.3814 0.2156 0.088 Uiso calc R 1 . .
C C18 1.4097(7) 0.4832(2) 0.5118(2) 0.0515(10) Uani d . 1 . .
C C19 1.1169(7) 0.4427(2) 0.5933(2) 0.0524(10) Uani d . 1 . .
C C20 1.0339(7) 0.3877(2) 0.5165(3) 0.0519(10) Uani d . 1 . .
C C21 1.1842(9) 0.3938(3) 0.7156(3) 0.0731(13) Uani d . 1 . .
H H21A 1.3445 0.4247 0.7265 0.088 Uiso calc R 1 . .
H H21B 1.1398 0.3982 0.7658 0.088 Uiso calc R 1 . .
C C22 1.1795(7) 0.2990(3) 0.6602(2) 0.0538(10) Uani d . 1 . .
C C23 1.3551(8) 0.2731(3) 0.6152(3) 0.0731(13) Uani d . 1 . .
H H23 1.4791 0.3147 0.6185 0.088 Uiso calc R 1 . .
C C24 1.3509(10) 0.1866(4) 0.5652(3) 0.0910(17) Uani d . 1 . .
H H24 1.4714 0.1696 0.5345 0.109 Uiso calc R 1 . .
C C25 1.1736(12) 0.1262(3) 0.5603(3) 0.0902(18) Uani d . 1 . .
H H25 1.1743 0.0673 0.5269 0.108 Uiso calc R 1 . .
C C26 0.9954(9) 0.1488(3) 0.6025(3) 0.0768(15) Uani d . 1 . .
H H26 0.8715 0.1065 0.5979 0.092 Uiso calc R 1 . .
C C27 0.9989(8) 0.2348(3) 0.6522(3) 0.0738(14) Uani d . 1 . .
H H27 0.8756 0.2508 0.6817 0.089 Uiso calc R 1 . .
C C28 0.8508(9) 0.2203(3) 0.4031(3) 0.0909(18) Uani d . 1 . .
H H28A 0.8838 0.2367 0.3610 0.109 Uiso calc R 1 . .
H H28B 0.9915 0.2024 0.4206 0.109 Uiso calc R 1 . .
C C29 0.6469(8) 0.1459(3) 0.3725(3) 0.0634(12) Uani d . 1 . .
C C30 0.4469(9) 0.1446(3) 0.3250(3) 0.0723(13) Uani d . 1 . .
H H30 0.4372 0.1901 0.3104 0.087 Uiso calc R 1 . .
C C31 0.2629(8) 0.0768(3) 0.2992(3) 0.0754(14) Uani d . 1 . .
H H31 0.1279 0.0763 0.2674 0.090 Uiso calc R 1 . .
C C32 0.2775(9) 0.0106(3) 0.3199(3) 0.0768(14) Uani d . 1 . .
H H32 0.1516 -0.0353 0.3024 0.092 Uiso calc R 1 . .
C C33 0.4706(9) 0.0101(3) 0.3652(3) 0.0744(14) Uani d . 1 . .
H H33 0.4786 -0.0358 0.3792 0.089 Uiso calc R 1 . .
C C34 0.6527(9) 0.0760(3) 0.3904(3) 0.0784(14) Uani d . 1 . .
H H34 0.7873 0.0743 0.4210 0.094 Uiso calc R 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 S1 C1 . . 95.58(19) ?
C2 S2 C1 . . 95.26(19) ?
C2 S3 C4 . . 100.3(2) ?
C3 S4 C11 . . 102.9(2) ?
C20 S5 C18 . . 95.82(19) ?
C19 S6 C18 . . 95.26(18) ?
C19 S7 C21 . . 101.0(2) ?
C20 S8 C28 . . 102.0(2) ?
C1 C1 S1 2_765 . 122.5(4) ?
C1 C1 S2 2_765 . 122.9(4) ?
S1 C1 S2 . . 114.5(2) ?
C3 C2 S3 . . 125.7(3) ?
C3 C2 S2 . . 116.9(3) ?
S3 C2 S2 . . 117.3(2) ?
C2 C3 S1 . . 117.6(3) ?
C2 C3 S4 . . 123.0(3) ?
S1 C3 S4 . . 119.1(2) ?
C5 C4 S3 . . 113.3(3) ?
C5 C4 H4A . . 108.9 ?
S3 C4 H4A . . 108.9 ?
C5 C4 H4B . . 108.9 ?
S3 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C6 C5 C10 . . 116.2(5) ?
C6 C5 C4 . . 122.2(4) ?
C10 C5 C4 . . 121.5(4) ?
C7 C6 C5 . . 122.6(5) ?
C7 C6 H6 . . 118.7 ?
C5 C6 H6 . . 118.7 ?
C8 C7 C6 . . 119.2(5) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C9 C8 C7 . . 120.7(6) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 120.1(5) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C9 C10 C5 . . 121.3(5) ?
C9 C10 H10 . . 119.3 ?
C5 C10 H10 . . 119.3 ?
C12 C11 S4 . . 106.2(3) ?
C12 C11 H11A . . 110.5 ?
S4 C11 H11A . . 110.5 ?
C12 C11 H11B . . 110.5 ?
S4 C11 H11B . . 110.5 ?
H11A C11 H11B . . 108.7 ?
C17 C12 C13 . . 117.8(4) ?
C17 C12 C11 . . 121.4(4) ?
C13 C12 C11 . . 120.7(4) ?
C14 C13 C12 . . 121.9(5) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C13 C14 C15 . . 118.9(5) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C16 C15 C14 . . 121.3(5) ?
C16 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C15 C16 C17 . . 118.9(5) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C12 C17 C16 . . 121.1(5) ?
C12 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C18 C18 S5 2_866 . 122.4(4) ?
C18 C18 S6 2_866 . 123.4(4) ?
S5 C18 S6 . . 114.2(2) ?
C20 C19 S7 . . 125.4(3) ?
C20 C19 S6 . . 117.4(3) ?
S7 C19 S6 . . 117.1(2) ?
C19 C20 S8 . . 123.9(3) ?
C19 C20 S5 . . 117.2(3) ?
S8 C20 S5 . . 118.8(2) ?
C22 C21 S7 . . 113.2(3) ?
C22 C21 H21A . . 108.9 ?
S7 C21 H21A . . 108.9 ?
C22 C21 H21B . . 108.9 ?
S7 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.8 ?
C23 C22 C27 . . 117.2(4) ?
C23 C22 C21 . . 120.8(4) ?
C27 C22 C21 . . 122.0(4) ?
C22 C23 C24 . . 120.6(5) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C25 C24 C23 . . 120.1(5) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C26 C25 C24 . . 121.3(5) ?
C26 C25 H25 . . 119.3 ?
C24 C25 H25 . . 119.3 ?
C25 C26 C27 . . 118.7(5) ?
C25 C26 H26 . . 120.7 ?
C27 C26 H26 . . 120.7 ?
C26 C27 C22 . . 122.0(5) ?
C26 C27 H27 . . 119.0 ?
C22 C27 H27 . . 119.0 ?
C29 C28 S8 . . 108.6(3) ?
C29 C28 H28A . . 110.0 ?
S8 C28 H28A . . 110.0 ?
C29 C28 H28B . . 110.0 ?
S8 C28 H28B . . 110.0 ?
H28A C28 H28B . . 108.3 ?
C34 C29 C30 . . 117.1(4) ?
C34 C29 C28 . . 121.2(5) ?
C30 C29 C28 . . 121.7(5) ?
C31 C30 C29 . . 120.3(5) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C32 C31 C30 . . 119.9(5) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C33 C32 C31 . . 120.8(5) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C34 . . 119.9(5) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C29 . . 122.1(5) ?
C33 C34 H34 . . 119.0 ?
C29 C34 H34 . . 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C3 . 1.742(4) ?
S1 C1 . 1.750(4) ?
S2 C2 . 1.756(4) ?
S2 C1 . 1.757(4) ?
S3 C2 . 1.735(4) ?
S3 C4 . 1.837(5) ?
S4 C3 . 1.745(4) ?
S4 C11 . 1.813(4) ?
S5 C20 . 1.749(4) ?
S5 C18 . 1.752(4) ?
S6 C19 . 1.757(4) ?
S6 C18 . 1.761(4) ?
S7 C19 . 1.745(4) ?
S7 C21 . 1.827(5) ?
S8 C20 . 1.744(4) ?
S8 C28 . 1.794(5) ?
C1 C1 2_765 1.343(7) ?
C2 C3 . 1.347(6) ?
C4 C5 . 1.486(6) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.377(6) ?
C5 C10 . 1.378(6) ?
C6 C7 . 1.356(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.349(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.345(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.365(7) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.503(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C17 . 1.357(6) ?
C12 C13 . 1.368(6) ?
C13 C14 . 1.345(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.356(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.344(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.372(6) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C18 2_866 1.333(7) ?
C19 C20 . 1.344(6) ?
C21 C22 . 1.499(6) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.360(6) ?
C22 C27 . 1.376(6) ?
C23 C24 . 1.366(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.339(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.337(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.358(7) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 C29 . 1.505(6) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C34 . 1.371(7) ?
C29 C30 . 1.379(6) ?
C30 C31 . 1.366(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.348(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.336(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.340(6) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 S1 C1 C1 . . . 2_765 -178.8(5) ?
C3 S1 C1 S2 . . . . 3.6(3) ?
C2 S2 C1 C1 . . . 2_765 178.7(5) ?
C2 S2 C1 S1 . . . . -3.7(3) ?
C4 S3 C2 C3 . . . . -108.3(4) ?
C4 S3 C2 S2 . . . . 75.8(3) ?
C1 S2 C2 C3 . . . . 2.3(4) ?
C1 S2 C2 S3 . . . . 178.6(2) ?
S3 C2 C3 S1 . . . . -176.1(2) ?
S2 C2 C3 S1 . . . . -0.2(5) ?
S3 C2 C3 S4 . . . . -2.2(6) ?
S2 C2 C3 S4 . . . . 173.7(2) ?
C1 S1 C3 C2 . . . . -2.1(4) ?
C1 S1 C3 S4 . . . . -176.2(2) ?
C11 S4 C3 C2 . . . . 141.7(4) ?
C11 S4 C3 S1 . . . . -44.4(3) ?
C2 S3 C4 C5 . . . . 65.9(4) ?
S3 C4 C5 C6 . . . . 84.5(5) ?
S3 C4 C5 C10 . . . . -93.5(5) ?
C10 C5 C6 C7 . . . . -0.9(8) ?
C4 C5 C6 C7 . . . . -179.0(5) ?
C5 C6 C7 C8 . . . . 0.5(9) ?
C6 C7 C8 C9 . . . . 0.0(9) ?
C7 C8 C9 C10 . . . . 0.0(9) ?
C8 C9 C10 C5 . . . . -0.4(8) ?
C6 C5 C10 C9 . . . . 0.9(7) ?
C4 C5 C10 C9 . . . . 179.0(5) ?
C3 S4 C11 C12 . . . . -174.6(3) ?
S4 C11 C12 C17 . . . . -77.4(5) ?
S4 C11 C12 C13 . . . . 99.8(5) ?
C17 C12 C13 C14 . . . . 1.9(7) ?
C11 C12 C13 C14 . . . . -175.4(5) ?
C12 C13 C14 C15 . . . . -0.9(8) ?
C13 C14 C15 C16 . . . . -0.2(8) ?
C14 C15 C16 C17 . . . . 0.3(8) ?
C13 C12 C17 C16 . . . . -1.7(7) ?
C11 C12 C17 C16 . . . . 175.5(4) ?
C15 C16 C17 C12 . . . . 0.7(7) ?
C20 S5 C18 C18 . . . 2_866 177.2(5) ?
C20 S5 C18 S6 . . . . -3.6(3) ?
C19 S6 C18 C18 . . . 2_866 -177.2(5) ?
C19 S6 C18 S5 . . . . 3.6(3) ?
C21 S7 C19 C20 . . . . 104.9(4) ?
C21 S7 C19 S6 . . . . -78.2(3) ?
C18 S6 C19 C20 . . . . -2.2(4) ?
C18 S6 C19 S7 . . . . -179.4(2) ?
S7 C19 C20 S8 . . . . 1.4(6) ?
S6 C19 C20 S8 . . . . -175.4(2) ?
S7 C19 C20 S5 . . . . 176.9(2) ?
S6 C19 C20 S5 . . . . 0.1(5) ?
C28 S8 C20 C19 . . . . -143.4(4) ?
C28 S8 C20 S5 . . . . 41.1(3) ?
C18 S5 C20 C19 . . . . 2.1(4) ?
C18 S5 C20 S8 . . . . 177.9(2) ?
C19 S7 C21 C22 . . . . -65.1(4) ?
S7 C21 C22 C23 . . . . 101.7(5) ?
S7 C21 C22 C27 . . . . -78.0(5) ?
C27 C22 C23 C24 . . . . -0.7(7) ?
C21 C22 C23 C24 . . . . 179.6(4) ?
C22 C23 C24 C25 . . . . -0.3(8) ?
C23 C24 C25 C26 . . . . 1.3(9) ?
C24 C25 C26 C27 . . . . -1.2(8) ?
C25 C26 C27 C22 . . . . 0.2(7) ?
C23 C22 C27 C26 . . . . 0.8(7) ?
C21 C22 C27 C26 . . . . -179.5(4) ?
C20 S8 C28 C29 . . . . 176.3(4) ?
S8 C28 C29 C34 . . . . -103.0(5) ?
S8 C28 C29 C30 . . . . 77.3(5) ?
C34 C29 C30 C31 . . . . 1.4(7) ?
C28 C29 C30 C31 . . . . -178.9(4) ?
C29 C30 C31 C32 . . . . -0.4(8) ?
C30 C31 C32 C33 . . . . -0.3(8) ?
C31 C32 C33 C34 . . . . -0.1(8) ?
C32 C33 C34 C29 . . . . 1.3(8) ?
C30 C29 C34 C33 . . . . -1.9(7) ?
C28 C29 C34 C33 . . . . 178.4(4) ?
