#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507155
loop_
_publ_author_name
'Wang, Shitao'
'Ren, Shendong'
'Xiong, Yu'
'Wang, Mao'
'Gao, Xike'
'Li, Hongxiang'
_publ_section_title
;
 Benzo[1,2-b:4,5-b′]dithiophene-Based Cruciforms: Syntheses,
 Crystal Structures, and Charge Transport Properties
;
_journal_issue                   3
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_page_first              663
_journal_paper_doi               10.1021/am302117k
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C66 H70 S2'
_chemical_formula_weight         927.34
_chemical_name_systematic
; 
 ? 
;
_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                112.960(4)
_cell_angle_beta                 93.861(4)
_cell_angle_gamma                97.858(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6659(17)
_cell_length_b                   13.122(3)
_cell_length_c                   13.694(3)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.477
_cell_measurement_theta_min      5.424
_cell_volume                     1407.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                1860
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am302117k_si_005.cif
_cod_data_source_block           cd212156
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.1811(2) 0.56732(16) 0.14015(15) 0.0862(7) Uani 0.50 1 d P . .
S2 S -0.7410(3) 0.6538(2) 0.0388(2) 0.1292(10) Uani 0.50 1 d P . .
C1' C -0.1811(2) 0.56732(16) 0.14015(15) 0.0862(7) Uani 0.50 1 d P . .
C2' C -0.7410(3) 0.6538(2) 0.0388(2) 0.1292(10) Uani 0.50 1 d P . .
C1 C -0.6093(5) 0.5720(4) 0.0187(4) 0.0800(12) Uani 1 1 d . . .
C2 C -0.4662(6) 0.6087(4) 0.0865(4) 0.0849(13) Uani 1 1 d . . .
C3 C -0.3577(5) 0.5341(4) 0.0649(3) 0.0783(12) Uani 1 1 d . . .
C4 C -0.1383(5) 0.4408(4) 0.0661(3) 0.0863(13) Uani 1 1 d . . .
C5 C 0.0092(7) 0.4121(4) 0.0915(4) 0.0990(15) Uani 1 1 d . . .
C6 C 0.1288(7) 0.3853(5) 0.1122(4) 0.1031(16) Uani 1 1 d . . .
C7 C 0.2711(6) 0.3512(6) 0.1332(5) 0.1029(16) Uani 1 1 d . . .
C8 C 0.3918(8) 0.4268(6) 0.2076(5) 0.126(2) Uani 1 1 d . . .
H8 H 0.3799 0.5009 0.2448 0.151 Uiso 1 1 calc R . .
C9 C 0.5271(10) 0.3935(9) 0.2268(7) 0.155(3) Uani 1 1 d . . .
H9 H 0.6089 0.4472 0.2742 0.186 Uiso 1 1 calc R . .
C10 C 0.5489(8) 0.2894(10) 0.1819(8) 0.148(3) Uani 1 1 d . . .
C11 C 0.4348(11) 0.2139(7) 0.1050(8) 0.198(4) Uani 1 1 d . . .
H11 H 0.4507 0.1409 0.0673 0.237 Uiso 1 1 calc R . .
C12 C 0.2932(8) 0.2456(7) 0.0821(7) 0.169(3) Uani 1 1 d . . .
H12 H 0.2144 0.1927 0.0311 0.203 Uiso 1 1 calc R . .
C13 C 0.7039(10) 0.2648(10) 0.2185(9) 0.223(4) Uani 1 1 d D . .
H13A H 0.7882 0.3178 0.2122 0.268 Uiso 1 1 calc R . .
H13B H 0.7072 0.2798 0.2939 0.268 Uiso 1 1 calc R . .
C14 C 0.7354(10) 0.1594(8) 0.1666(9) 0.199(4) Uani 1 1 d D . .
H14A H 0.7422 0.1453 0.0922 0.238 Uiso 1 1 calc R . .
H14B H 0.6497 0.1048 0.1689 0.238 Uiso 1 1 calc R . .
C15 C 0.8944(11) 0.1437(9) 0.2185(9) 0.219(4) Uani 1 1 d . . .
H15A H 0.9814 0.1921 0.2085 0.263 Uiso 1 1 calc R . .
H15B H 0.8925 0.1667 0.2948 0.263 Uiso 1 1 calc R . .
C16 C 0.9187(10) 0.0327(8) 0.1738(8) 0.188(3) Uani 1 1 d . . .
H16A H 0.9162 0.0102 0.0972 0.225 Uiso 1 1 calc R . .
H16B H 0.8310 -0.0144 0.1847 0.225 Uiso 1 1 calc R . .
C17 C 1.0700(11) 0.0074(9) 0.2156(8) 0.209(4) Uani 1 1 d . . .
H17A H 1.1582 0.0517 0.2020 0.251 Uiso 1 1 calc R . .
H17B H 1.0749 0.0321 0.2926 0.251 Uiso 1 1 calc R . .
C18 C 1.0876(13) -0.1017(9) 0.1735(9) 0.271(6) Uani 1 1 d . . .
H18A H 0.9868 -0.1492 0.1586 0.407 Uiso 1 1 calc R . .
H18B H 1.1552 -0.1157 0.2235 0.407 Uiso 1 1 calc R . .
H18C H 1.1333 -0.1174 0.1083 0.407 Uiso 1 1 calc R . .
C19 C -0.4280(6) 0.7169(4) 0.1740(4) 0.0941(15) Uani 1 1 d . . .
C20 C -0.3984(6) 0.8073(4) 0.2461(4) 0.0990(16) Uani 1 1 d . . .
C21 C -0.3657(6) 0.9141(4) 0.3346(4) 0.0941(15) Uani 1 1 d . . .
C22 C -0.4494(6) 0.9979(5) 0.3422(5) 0.1177(19) Uani 1 1 d . . .
H22 H -0.5295 0.9854 0.2880 0.141 Uiso 1 1 calc R . .
C23 C -0.4167(8) 1.0997(5) 0.4285(7) 0.134(2) Uani 1 1 d . . .
H23 H -0.4745 1.1551 0.4304 0.161 Uiso 1 1 calc R . .
C24 C -0.3040(10) 1.1226(5) 0.5103(6) 0.126(2) Uani 1 1 d . B .
C25 C -0.2226(8) 1.0391(5) 0.5034(5) 0.128(2) Uani 1 1 d . . .
H25 H -0.1437 1.0523 0.5586 0.154 Uiso 1 1 calc R . .
C26 C -0.2516(8) 0.9365(4) 0.4190(5) 0.1146(18) Uani 1 1 d . . .
H26 H -0.1940 0.8815 0.4184 0.137 Uiso 1 1 calc R . .
C27 C -0.2721(9) 1.2367(5) 0.6028(5) 0.166(3) Uani 1 1 d DU . .
H27A H -0.3710 1.2626 0.6176 0.199 Uiso 0.65 1 calc PR A 1
H27B H -0.2270 1.2291 0.6659 0.199 Uiso 0.65 1 calc PR A 1
H27C H -0.2417 1.2205 0.6633 0.199 Uiso 0.35 1 d PR A 2
H27D H -0.3716 1.2607 0.6136 0.199 Uiso 0.35 1 d PR A 2
C28 C -0.1624(15) 1.3242(8) 0.5829(10) 0.133(4) Uani 0.65 1 d PDU B 1
H28A H -0.2142 1.3373 0.5249 0.160 Uiso 0.65 1 calc PR B 1
H28B H -0.1476 1.3940 0.6463 0.160 Uiso 0.65 1 calc PR B 1
C29 C -0.0026(11) 1.2988(7) 0.5557(8) 0.128(3) Uani 0.70 1 d PDU B 1
H29A H -0.0172 1.2256 0.4965 0.153 Uiso 0.70 1 calc PR B 1
H29B H 0.0529 1.2927 0.6166 0.153 Uiso 0.70 1 calc PR B 1
C30 C 0.102(2) 1.3813(15) 0.5261(14) 0.151(5) Uani 0.55 1 d PDU B 1
H30A H 0.1166 1.4564 0.5823 0.182 Uiso 0.55 1 calc PR B 1
H30B H 0.0566 1.3829 0.4601 0.182 Uiso 0.55 1 calc PR B 1
C31 C 0.2614(18) 1.3386(12) 0.5120(12) 0.171(5) Uani 0.60 1 d PDU B 1
H31A H 0.3069 1.3398 0.5792 0.206 Uiso 0.60 1 calc PR B 1
H31B H 0.2439 1.2616 0.4590 0.206 Uiso 0.60 1 calc PR B 1
C32 C 0.370(2) 1.4102(16) 0.4777(16) 0.211(7) Uani 0.50 1 d PDU B 1
H32A H 0.4567 1.3734 0.4522 0.317 Uiso 0.50 1 calc PR B 1
H32B H 0.4084 1.4807 0.5371 0.317 Uiso 0.50 1 calc PR B 1
H32C H 0.3159 1.4232 0.4213 0.317 Uiso 0.50 1 calc PR B 1
C28' C -0.136(4) 1.305(3) 0.620(2) 0.211(11) Uani 0.35 1 d PDU B 2
H28C H -0.0588 1.2787 0.6539 0.253 Uiso 0.35 1 calc PR B 2
H28D H -0.1481 1.3785 0.6718 0.253 Uiso 0.35 1 calc PR B 2
C29' C -0.064(4) 1.325(4) 0.527(3) 0.213(9) Uani 0.30 1 d PDU B 2
H29C H -0.0619 1.2527 0.4693 0.256 Uiso 0.30 1 calc PR B 2
H29D H -0.1301 1.3641 0.4990 0.256 Uiso 0.30 1 calc PR B 2
C30' C 0.101(3) 1.392(3) 0.561(2) 0.211(8) Uani 0.45 1 d PDU B 2
H30C H 0.1580 1.3584 0.6002 0.253 Uiso 0.45 1 calc PR B 2
H30D H 0.0923 1.4667 0.6126 0.253 Uiso 0.45 1 calc PR B 2
C31' C 0.206(3) 1.410(2) 0.481(2) 0.215(8) Uani 0.40 1 d PDU B 2
H31C H 0.1450 1.4250 0.4283 0.259 Uiso 0.40 1 calc PR B 2
H31D H 0.2896 1.4743 0.5188 0.259 Uiso 0.40 1 calc PR B 2
C32' C 0.276(3) 1.3077(19) 0.428(2) 0.228(9) Uani 0.50 1 d PDU B 2
H32D H 0.3380 1.3178 0.3759 0.342 Uiso 0.50 1 calc PR B 2
H32E H 0.1932 1.2438 0.3931 0.342 Uiso 0.50 1 calc PR B 2
H32F H 0.3412 1.2955 0.4804 0.342 Uiso 0.50 1 calc PR B 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 S1 C3 90.9(2) . .
C1 S2 C4 91.5(3) . 2_465
C3 C1 C2 120.9(4) 2_465 .
C3 C1 S2 119.3(4) 2_465 .
C2 C1 S2 119.8(4) . .
C1 C2 C3 117.1(4) . .
C1 C2 C19 122.7(5) . .
C3 C2 C19 120.2(5) . .
C1 C3 C2 122.0(4) 2_465 .
C1 C3 S1 115.9(4) 2_465 .
C2 C3 S1 122.1(4) . .
C5 C4 C2' 117.5(4) . 2_465
C5 C4 S2 117.5(4) . 2_465
C2' C4 S2 0.0(4) 2_465 2_465
C5 C4 S1 120.0(3) . .
C2' C4 S1 122.5(3) 2_465 .
S2 C4 S1 122.5(3) 2_465 .
C6 C5 C4 178.0(5) . .
C5 C6 C7 178.1(6) . .
C12 C7 C8 117.7(6) . .
C12 C7 C6 121.5(6) . .
C8 C7 C6 120.8(6) . .
C9 C8 C7 120.3(7) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 123.2(8) . .
C10 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C9 C10 C11 117.8(8) . .
C9 C10 C13 116.4(10) . .
C11 C10 C13 125.8(10) . .
C10 C11 C12 120.4(8) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C7 C12 C11 120.3(7) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C10 117.6(10) . .
C14 C13 H13A 107.9 . .
C10 C13 H13A 107.9 . .
C14 C13 H13B 107.9 . .
C10 C13 H13B 107.9 . .
H13A C13 H13B 107.2 . .
C13 C14 C15 111.9(9) . .
C13 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
C13 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C14 112.3(8) . .
C16 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
C15 C16 C17 117.2(9) . .
C15 C16 H16A 108.0 . .
C17 C16 H16A 108.0 . .
C15 C16 H16B 108.0 . .
C17 C16 H16B 108.0 . .
H16A C16 H16B 107.2 . .
C18 C17 C16 115.8(9) . .
C18 C17 H17A 108.3 . .
C16 C17 H17A 108.3 . .
C18 C17 H17B 108.3 . .
C16 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C2 178.9(6) . .
C19 C20 C21 178.1(5) . .
C22 C21 C26 116.7(5) . .
C22 C21 C20 122.0(6) . .
C26 C21 C20 121.2(5) . .
C23 C22 C21 121.0(6) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C22 122.4(7) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C24 C25 116.5(6) . .
C23 C24 C27 120.2(8) . .
C25 C24 C27 123.3(8) . .
C24 C25 C26 122.9(7) . .
C24 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C25 C26 C21 120.4(6) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
C28' C27 C28 26.8(18) . .
C28' C27 C24 120.2(16) . .
C28 C27 C24 113.6(6) . .
C28' C27 H27A 123.4 . .
C28 C27 H27A 108.8 . .
C24 C27 H27A 108.8 . .
C28' C27 H27B 82.5 . .
C28 C27 H27B 108.8 . .
C24 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C28' C27 H27C 91.4 . .
C28 C27 H27C 117.8 . .
C24 C27 H27C 103.6 . .
H27A C27 H27C 103.4 . .
H27B C27 H27C 8.9 . .
C28' C27 H27D 124.4 . .
C28 C27 H27D 108.6 . .
C24 C27 H27D 106.5 . .
H27A C27 H27D 3.0 . .
H27B C27 H27D 110.4 . .
H27C C27 H27D 105.9 . .
C29 C28 C27 117.3(10) . .
C29 C28 H28A 108.0 . .
C27 C28 H28A 108.0 . .
C29 C28 H28B 108.0 . .
C27 C28 H28B 108.0 . .
H28A C28 H28B 107.2 . .
C28 C29 C30 117.4(12) . .
C28 C29 H29A 107.9 . .
C30 C29 H29A 107.9 . .
C28 C29 H29B 107.9 . .
C30 C29 H29B 107.9 . .
H29A C29 H29B 107.2 . .
C29 C30 C31 105.6(13) . .
C29 C30 H30A 110.6 . .
C31 C30 H30A 110.6 . .
C29 C30 H30B 110.6 . .
C31 C30 H30B 110.6 . .
H30A C30 H30B 108.8 . .
C32 C31 C30 110.1(15) . .
C32 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
C32 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.2 . .
C27 C28' C29' 121(3) . .
C27 C28' H28C 107.0 . .
C29' C28' H28C 107.0 . .
C27 C28' H28D 107.0 . .
C29' C28' H28D 107.0 . .
H28C C28' H28D 106.7 . .
C30' C29' C28' 112(3) . .
C30' C29' H29C 109.2 . .
C28' C29' H29C 109.2 . .
C30' C29' H29D 109.2 . .
C28' C29' H29D 109.2 . .
H29C C29' H29D 107.9 . .
C29' C30' C31' 123(3) . .
C29' C30' H30C 106.7 . .
C31' C30' H30C 106.7 . .
C29' C30' H30D 106.7 . .
C31' C30' H30D 106.7 . .
H30C C30' H30D 106.6 . .
C32' C31' C30' 110(2) . .
C32' C31' H31C 109.7 . .
C30' C31' H31C 109.7 . .
C32' C31' H31D 109.7 . .
C30' C31' H31D 109.7 . .
H31C C31' H31D 108.2 . .
C31' C32' H32D 109.5 . .
C31' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
C31' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.682(5) .
S1 C3 1.687(5) .
S2 C1 1.636(5) .
S2 C4 1.658(5) 2_465
C1 C3 1.391(6) 2_465
C1 C2 1.402(6) .
C2 C3 1.412(6) .
C2 C19 1.433(7) .
C3 C1 1.391(6) 2_465
C4 C5 1.439(7) .
C4 C2' 1.658(5) 2_465
C4 S2 1.658(5) 2_465
C5 C6 1.190(7) .
C6 C7 1.416(7) .
C7 C12 1.335(8) .
C7 C8 1.378(7) .
C8 C9 1.351(10) .
C8 H8 0.9300 .
C9 C10 1.307(10) .
C9 H9 0.9300 .
C10 C11 1.359(10) .
C10 C13 1.521(11) .
C11 C12 1.401(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.362(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.583(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.395(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.524(11) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.353(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.190(6) .
C20 C21 1.426(7) .
C21 C22 1.373(7) .
C21 C26 1.378(7) .
C22 C23 1.372(7) .
C22 H22 0.9300 .
C23 C24 1.345(9) .
C23 H23 0.9300 .
C24 C25 1.359(9) .
C24 C27 1.511(8) .
C25 C26 1.365(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28' 1.33(3) .
C27 C28 1.509(12) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9604 .
C27 H27D 0.9591 .
C28 C29 1.506(13) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.510(15) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.556(17) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.467(15) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C28' C29' 1.550(19) .
C28' H28C 0.9700 .
C28' H28D 0.9700 .
C29' C30' 1.513(19) .
C29' H29C 0.9700 .
C29' H29D 0.9700 .
C30' C31' 1.535(18) .
C30' H30C 0.9700 .
C30' H30D 0.9700 .
C31' C32' 1.488(18) .
C31' H31C 0.9700 .
C31' H31D 0.9700 .
C32' H32D 0.9600 .
C32' H32E 0.9600 .
C32' H32F 0.9600 .
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_4
C4 S2 C1 C3 -1.9(4) 2_465 2_465
C4 S2 C1 C2 179.1(4) 2_465 .
C3 C1 C2 C3 0.9(7) 2_465 .
S2 C1 C2 C3 179.9(3) . .
C3 C1 C2 C19 -179.5(4) 2_465 .
S2 C1 C2 C19 -0.4(6) . .
C1 C2 C3 C1 -0.9(7) . 2_465
C19 C2 C3 C1 179.4(4) . 2_465
C1 C2 C3 S1 -179.9(3) . .
C19 C2 C3 S1 0.5(6) . .
C4 S1 C3 C1 -0.5(4) . 2_465
C4 S1 C3 C2 178.5(4) . .
C3 S1 C4 C5 -179.3(4) . .
C3 S1 C4 C2' 2.0(3) . 2_465
C3 S1 C4 S2 2.0(3) . 2_465
C2' C4 C5 C6 -47(17) 2_465 .
S2 C4 C5 C6 -47(17) 2_465 .
S1 C4 C5 C6 135(17) . .
C4 C5 C6 C7 79(27) . .
C5 C6 C7 C12 -42(19) . .
C5 C6 C7 C8 138(18) . .
C12 C7 C8 C9 0.3(10) . .
C6 C7 C8 C9 -179.8(6) . .
C7 C8 C9 C10 -3.8(12) . .
C8 C9 C10 C11 6.4(14) . .
C8 C9 C10 C13 -175.7(7) . .
C9 C10 C11 C12 -5.5(14) . .
C13 C10 C11 C12 176.8(9) . .
C8 C7 C12 C11 0.4(11) . .
C6 C7 C12 C11 -179.5(7) . .
C10 C11 C12 C7 2.2(14) . .
C9 C10 C13 C14 -174.5(10) . .
C11 C10 C13 C14 3.3(15) . .
C10 C13 C14 C15 -176.0(7) . .
C13 C14 C15 C16 173.2(10) . .
C14 C15 C16 C17 178.8(8) . .
C15 C16 C17 C18 177.8(11) . .
C1 C2 C19 C20 -12(29) . .
C3 C2 C19 C20 168(100) . .
C2 C19 C20 C21 96(35) . .
C19 C20 C21 C22 -101(19) . .
C19 C20 C21 C26 77(19) . .
C26 C21 C22 C23 1.8(8) . .
C20 C21 C22 C23 179.5(5) . .
C21 C22 C23 C24 -1.0(9) . .
C22 C23 C24 C25 0.1(9) . .
C22 C23 C24 C27 179.5(5) . .
C23 C24 C25 C26 -0.2(9) . .
C27 C24 C25 C26 -179.5(5) . .
C24 C25 C26 C21 1.1(9) . .
C22 C21 C26 C25 -1.9(8) . .
C20 C21 C26 C25 -179.6(5) . .
C23 C24 C27 C28' -114(2) . .
C25 C24 C27 C28' 66(2) . .
C23 C24 C27 C28 -84.3(10) . .
C25 C24 C27 C28 94.9(10) . .
C28' C27 C28 C29 53(4) . .
C24 C27 C28 C29 -57.1(14) . .
C27 C28 C29 C30 174.7(10) . .
C28 C29 C30 C31 175.4(10) . .
C29 C30 C31 C32 177.2(13) . .
C28 C27 C28' C29' -38(3) . .
C24 C27 C28' C29' 45(5) . .
C27 C28' C29' C30' -172(3) . .
C28' C29' C30' C31' 172(3) . .
C29' C30' C31' C32' -79(5) . .
