#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/90/2019012.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_2019012
loop_
_publ_author_name
'Gao, Libin'
_publ_section_title
;
 Synthesis and photophysical properties of
 2,5,8,11-tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-a:3',2'-c:2'',3''-f:3''',2'''-h]naphthalene
;
_journal_coeditor_code           WQ3031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              634
_journal_page_last               637
_journal_paper_doi               10.1107/S0108270113010895
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C58 H64 S8'
_chemical_formula_moiety         'C58 H64 S8'
_chemical_formula_sum            'C58 H64 S8'
_chemical_formula_weight         1017.57
_chemical_name_systematic
2,5,8,11-Tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-a:3',2'-c:2'',3''-f:3''',2'''-h]naphthalene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 93.0512(11)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            2
_cell_length_a                   16.735(4)
_cell_length_b                   6.4066(17)
_cell_length_c                   24.197(6)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0357
_cell_volume                     2590.6(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19592
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0766
_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)+(0.0732P)²+3.5983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4651
_reflns_number_total             5895
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3031.cif
_cod_data_source_block           I
_cod_original_cell_volume        2590.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.02022(19) 0.9074(5) 0.01021(14) 0.0263(7) Uani d . 1 1 . .
C C2 0.09638(19) 0.8606(5) -0.01128(14) 0.0253(7) Uani d . 1 1 . .
C C3 0.1323(2) 0.9842(5) -0.05026(14) 0.0270(7) Uani d . 1 1 . .
C C4 0.09189(19) 1.1660(5) -0.07064(14) 0.0279(7) Uani d . 1 1 . .
C C5 0.01725(19) 1.2148(5) -0.05066(14) 0.0252(7) Uani d . 1 1 . .
C C6 0.2071(2) 0.9042(5) -0.06569(14) 0.0285(7) Uani d . 1 1 . .
H H1 0.2394 0.9703 -0.0916 0.034 Uiso calc R 1 1 . .
C C7 0.22759(19) 0.7214(5) -0.03915(15) 0.0287(7) Uani d . 1 1 . .
C C8 0.1162(2) 1.3086(5) -0.11078(14) 0.0275(7) Uani d . 1 1 . .
H H2 0.1655 1.2970 -0.1282 0.033 Uiso calc R 1 1 . .
C C9 0.06220(19) 1.4656(5) -0.12244(14) 0.0267(7) Uani d . 1 1 . .
C C10 0.2992(2) 0.5953(6) -0.04533(16) 0.0315(8) Uani d . 1 1 . .
C C11 0.3160(2) 0.3987(6) -0.02595(17) 0.0369(9) Uani d . 1 1 . .
H H3 0.2804 0.3194 -0.0050 0.044 Uiso calc R 1 1 . .
C C12 0.3918(2) 0.3259(7) -0.04022(18) 0.0424(10) Uani d . 1 1 . .
H H4 0.4117 0.1915 -0.0302 0.051 Uiso calc R 1 1 . .
C C13 0.4331(2) 0.4634(6) -0.06919(17) 0.0366(9) Uani d . 1 1 . .
C C14 0.06748(19) 1.6356(5) -0.16130(14) 0.0278(7) Uani d . 1 1 . .
C C15 0.0243(2) 1.8176(5) -0.16603(15) 0.0301(8) Uani d . 1 1 . .
H H5 -0.0180 1.8514 -0.1430 0.036 Uiso calc R 1 1 . .
C C16 0.0491(2) 1.9490(6) -0.20842(15) 0.0328(8) Uani d . 1 1 A .
H H6 0.0245 2.0795 -0.2170 0.039 Uiso calc R 1 1 . .
C C17 0.1117(2) 1.8716(6) -0.23616(16) 0.0361(8) Uani d . 1 1 . .
C C18 0.5145(2) 0.4452(7) -0.09313(18) 0.0425(10) Uani d . 1 1 . .
H H7 0.5490 0.5603 -0.0785 0.051 Uiso calc R 1 1 . .
H H8 0.5084 0.4616 -0.1338 0.051 Uiso calc R 1 1 . .
C C19 0.5557(2) 0.2381(6) -0.07985(17) 0.0403(9) Uani d . 1 1 . .
H H9 0.5208 0.1224 -0.0936 0.048 Uiso calc R 1 1 . .
H H10 0.5637 0.2233 -0.0392 0.048 Uiso calc R 1 1 . .
C C20 0.6365(2) 0.2218(6) -0.10599(17) 0.0377(9) Uani d . 1 1 . .
H H11 0.6279 0.2275 -0.1468 0.045 Uiso calc R 1 1 . .
H H12 0.6697 0.3435 -0.0943 0.045 Uiso calc R 1 1 . .
C C21 0.6816(2) 0.0238(6) -0.09038(17) 0.0379(9) Uani d . 1 1 . .
H H13 0.6463 -0.0973 -0.0989 0.046 Uiso calc R 1 1 . .
H H14 0.6942 0.0243 -0.0499 0.046 Uiso calc R 1 1 . .
C C22 0.7592(2) -0.0054(6) -0.11977(17) 0.0387(9) Uani d . 1 1 . .
H H15 0.7465 -0.0231 -0.1599 0.046 Uiso calc R 1 1 . .
H H16 0.7924 0.1218 -0.1147 0.046 Uiso calc R 1 1 . .
C C23 0.8067(2) -0.1929(7) -0.09816(17) 0.0406(9) Uani d . 1 1 . .
H H17 0.8230 -0.1713 -0.0591 0.061 Uiso calc R 1 1 . .
H H18 0.8544 -0.2101 -0.1195 0.061 Uiso calc R 1 1 . .
H H19 0.7735 -0.3186 -0.1019 0.061 Uiso calc R 1 1 . .
C C24 0.1549(3) 1.9680(8) -0.28250(18) 0.0504(12) Uani d PU 0.654(6) 1 A 1
H H20 0.1317 2.1074 -0.2908 0.060 Uiso calc PR 0.654(6) 1 A 1
H H21 0.1461 1.8806 -0.3160 0.060 Uiso calc PR 0.654(6) 1 A 1
C C25 0.2472(6) 1.9921(19) -0.2694(6) 0.046(2) Uani d PU 0.654(6) 1 A 1
H H22 0.2712 1.8509 -0.2698 0.056 Uiso calc PR 0.654(6) 1 A 1
H H23 0.2694 2.0712 -0.3002 0.056 Uiso calc PR 0.654(6) 1 A 1
C C26 0.2755(6) 2.095(2) -0.2167(3) 0.050(2) Uani d PU 0.654(6) 1 A 1
H H24 0.2497 2.0232 -0.1862 0.060 Uiso calc PR 0.654(6) 1 A 1
H H25 0.2549 2.2402 -0.2178 0.060 Uiso calc PR 0.654(6) 1 A 1
C C27 0.3638(5) 2.1064(12) -0.2013(3) 0.061(2) Uani d PDU 0.654(6) 1 A 1
H H26 0.3855 1.9630 -0.1978 0.073 Uiso calc PR 0.654(6) 1 A 1
H H27 0.3719 2.1753 -0.1648 0.073 Uiso calc PR 0.654(6) 1 A 1
C C28 0.4112(6) 2.2296(15) -0.2450(4) 0.092(3) Uani d PDU 0.654(6) 1 A 1
H H28 0.3958 2.1835 -0.2831 0.110 Uiso calc PR 0.654(6) 1 A 1
H H29 0.4697 2.2127 -0.2381 0.110 Uiso calc PR 0.654(6) 1 A 1
C C29 0.3836(6) 2.4694(13) -0.2346(5) 0.091(3) Uani d PDU 0.654(6) 1 A 1
H H30 0.3285 2.4889 -0.2494 0.136 Uiso calc PR 0.654(6) 1 A 1
H H31 0.4191 2.5647 -0.2534 0.136 Uiso calc PR 0.654(6) 1 A 1
H H32 0.3867 2.4990 -0.1948 0.136 Uiso calc PR 0.654(6) 1 A 1
C C24A 0.1549(3) 1.9680(8) -0.28250(18) 0.0504(12) Uani d PDU 0.35 1 A 2
H H33 0.1422 2.1189 -0.2839 0.060 Uiso calc PR 0.346(6) 1 A 2
H H34 0.1339 1.9055 -0.3178 0.060 Uiso calc PR 0.346(6) 1 A 2
C C25A 0.2441(11) 1.943(4) -0.2786(12) 0.046(2) Uani d PDU 0.35 1 A 2
H H35 0.2674 1.9727 -0.3146 0.056 Uiso calc PR 0.346(6) 1 A 2
H H36 0.2596 1.8005 -0.2665 0.056 Uiso calc PR 0.346(6) 1 A 2
C C26A 0.2706(12) 2.105(4) -0.2352(7) 0.050(2) Uani d PDU 0.35 1 A 2
H H37 0.2467 2.0786 -0.1993 0.060 Uiso calc PR 0.346(6) 1 A 2
H H38 0.2580 2.2488 -0.2477 0.060 Uiso calc PR 0.346(6) 1 A 2
C C27A 0.3617(9) 2.062(2) -0.2323(7) 0.061(2) Uani d PDU 0.35 1 A 2
H H39 0.3745 1.9383 -0.2089 0.073 Uiso calc PR 0.346(6) 1 A 2
H H40 0.3806 2.0360 -0.2698 0.073 Uiso calc PR 0.346(6) 1 A 2
C C28A 0.4019(12) 2.258(3) -0.2069(7) 0.092(3) Uani d PDU 0.35 1 A 2
H H41 0.4530 2.2232 -0.1866 0.110 Uiso calc PR 0.346(6) 1 A 2
H H42 0.3663 2.3296 -0.1815 0.110 Uiso calc PR 0.346(6) 1 A 2
C C29A 0.4170(12) 2.403(3) -0.2618(9) 0.091(3) Uani d PDU 0.35 1 A 2
H H43 0.4315 2.3131 -0.2925 0.136 Uiso calc PR 0.346(6) 1 A 2
H H44 0.4605 2.5020 -0.2530 0.136 Uiso calc PR 0.346(6) 1 A 2
H H45 0.3680 2.4799 -0.2725 0.136 Uiso calc PR 0.346(6) 1 A 2
S S1 0.15609(5) 0.64473(14) 0.00601(4) 0.0286(2) Uani d . 1 1 . .
S S2 -0.02097(5) 1.43983(14) -0.08278(4) 0.0291(2) Uani d . 1 1 . .
S S3 0.37798(6) 0.68961(16) -0.08098(5) 0.0415(3) Uani d . 1 1 . .
S S4 0.13978(6) 1.62914(16) -0.21012(4) 0.0368(3) Uani d . 1 1 A .
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'
S S 0.1246 0.1234 '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'
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
C5 C1 C2 3_575 . 124.5(3)
C5 C1 C1 3_575 3_575 118.2(4)
C2 C1 C1 . 3_575 117.3(4)
C3 C2 C1 . . 123.5(3)
C3 C2 S1 . . 110.5(2)
C1 C2 S1 . . 126.0(3)
C2 C3 C6 . . 113.0(3)
C2 C3 C4 . . 119.0(3)
C6 C3 C4 . . 127.9(3)
C5 C4 C8 . . 112.9(3)
C5 C4 C3 . . 118.7(3)
C8 C4 C3 . . 128.3(3)
C4 C5 C1 . 3_575 123.3(3)
C4 C5 S2 . . 110.1(3)
C1 C5 S2 3_575 . 126.6(2)
C7 C6 C3 . . 112.8(3)
C7 C6 H1 . . 123.6
C3 C6 H1 . . 123.6
C6 C7 C10 . . 127.7(3)
C6 C7 S1 . . 111.9(2)
C10 C7 S1 . . 120.4(3)
C9 C8 C4 . . 114.0(3)
C9 C8 H2 . . 123.0
C4 C8 H2 . . 123.0
C8 C9 C14 . . 128.7(3)
C8 C9 S2 . . 110.8(3)
C14 C9 S2 . . 120.6(2)
C11 C10 C7 . . 129.1(3)
C11 C10 S3 . . 110.2(2)
C7 C10 S3 . . 120.8(3)
C10 C11 C12 . . 113.1(3)
C10 C11 H3 . . 123.5
C12 C11 H3 . . 123.5
C13 C12 C11 . . 113.9(4)
C13 C12 H4 . . 123.0
C11 C12 H4 . . 123.0
C12 C13 C18 . . 130.5(4)
C12 C13 S3 . . 110.6(3)
C18 C13 S3 . . 118.9(3)
C15 C14 C9 . . 130.1(3)
C15 C14 S4 . . 110.2(3)
C9 C14 S4 . . 119.6(2)
C14 C15 C16 . . 113.3(3)
C14 C15 H5 . . 123.4
C16 C15 H5 . . 123.4
C17 C16 C15 . . 113.9(3)
C17 C16 H6 . . 123.1
C15 C16 H6 . . 123.1
C16 C17 C24 . . 129.1(4)
C16 C17 S4 . . 110.3(3)
C24 C17 S4 . . 120.7(3)
C13 C18 C19 . . 113.2(3)
C13 C18 H7 . . 108.9
C19 C18 H7 . . 108.9
C13 C18 H8 . . 108.9
C19 C18 H8 . . 108.9
H7 C18 H8 . . 107.8
C18 C19 C20 . . 111.9(3)
C18 C19 H9 . . 109.2
C20 C19 H9 . . 109.2
C18 C19 H10 . . 109.2
C20 C19 H10 . . 109.2
H9 C19 H10 . . 107.9
C21 C20 C19 . . 113.2(3)
C21 C20 H11 . . 108.9
C19 C20 H11 . . 108.9
C21 C20 H12 . . 108.9
C19 C20 H12 . . 108.9
H11 C20 H12 . . 107.7
C20 C21 C22 . . 114.3(3)
C20 C21 H13 . . 108.7
C22 C21 H13 . . 108.7
C20 C21 H14 . . 108.7
C22 C21 H14 . . 108.7
H13 C21 H14 . . 107.6
C23 C22 C21 . . 112.3(3)
C23 C22 H15 . . 109.1
C21 C22 H15 . . 109.1
C23 C22 H16 . . 109.1
C21 C22 H16 . . 109.1
H15 C22 H16 . . 107.9
C22 C23 H17 . . 109.5
C22 C23 H18 . . 109.5
H17 C23 H18 . . 109.5
C22 C23 H19 . . 109.5
H17 C23 H19 . . 109.5
H18 C23 H19 . . 109.5
C17 C24 C25 . . 113.5(7)
C17 C24 H20 . . 108.9
C25 C24 H20 . . 108.9
C17 C24 H21 . . 108.9
C25 C24 H21 . . 108.9
H20 C24 H21 . . 107.7
C26 C25 C24 . . 118.8(8)
C26 C25 H22 . . 107.6
C24 C25 H22 . . 107.6
C26 C25 H23 . . 107.6
C24 C25 H23 . . 107.6
H22 C25 H23 . . 107.1
C25 C26 C27 . . 119.7(8)
C25 C26 H24 . . 107.4
C27 C26 H24 . . 107.4
C25 C26 H25 . . 107.4
C27 C26 H25 . . 107.4
H24 C26 H25 . . 106.9
C26 C27 C28 . . 112.4(7)
C26 C27 H26 . . 109.1
C28 C27 H26 . . 109.1
C26 C27 H27 . . 109.1
C28 C27 H27 . . 109.1
H26 C27 H27 . . 107.9
C27 C28 C29 . . 102.3(6)
C27 C28 H28 . . 111.3
C29 C28 H28 . . 111.3
C27 C28 H29 . . 111.3
C29 C28 H29 . . 111.3
H28 C28 H29 . . 109.2
C26A C25A H35 . . 111.2
C26A C25A H36 . . 111.2
H35 C25A H36 . . 109.1
C25A C26A C27A . . 99.3(15)
C25A C26A H37 . . 111.9
C27A C26A H37 . . 111.9
C25A C26A H38 . . 111.9
C27A C26A H38 . . 111.9
H37 C26A H38 . . 109.6
C28A C27A C26A . . 106.4(15)
C28A C27A H39 . . 110.5
C26A C27A H39 . . 110.5
C28A C27A H40 . . 110.5
C26A C27A H40 . . 110.5
H39 C27A H40 . . 108.6
C27A C28A C29A . . 102.7(10)
C27A C28A H41 . . 111.2
C29A C28A H41 . . 111.2
C27A C28A H42 . . 111.2
C29A C28A H42 . . 111.2
H41 C28A H42 . . 109.1
C28A C29A H43 . . 109.5
C28A C29A H44 . . 109.5
H43 C29A H44 . . 109.5
C28A C29A H45 . . 109.5
H43 C29A H45 . . 109.5
H44 C29A H45 . . 109.5
C7 S1 C2 . . 91.71(16)
C9 S2 C5 . . 92.23(16)
C10 S3 C13 . . 92.24(18)
C17 S4 C14 . . 92.36(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C5 3_575 1.425(5)
C1 C2 . 1.434(4)
C1 C1 3_575 1.440(7)
C2 C3 . 1.393(5)
C2 S1 . 1.744(3)
C3 C6 . 1.420(4)
C3 C4 . 1.422(5)
C4 C5 . 1.399(4)
C4 C8 . 1.409(5)
C5 C1 3_575 1.425(5)
C5 S2 . 1.743(3)
C6 C7 . 1.370(5)
C6 H1 . 0.9500
C7 C10 . 1.459(4)
C7 S1 . 1.734(3)
C8 C9 . 1.371(5)
C8 H2 . 0.9500
C9 C14 . 1.445(5)
C9 S2 . 1.740(3)
C10 C11 . 1.368(5)
C10 S3 . 1.723(4)
C11 C12 . 1.411(5)
C11 H3 . 0.9500
C12 C13 . 1.340(6)
C12 H4 . 0.9500
C13 C18 . 1.513(5)
C13 S3 . 1.733(4)
C14 C15 . 1.373(5)
C14 S4 . 1.736(3)
C15 C16 . 1.406(5)
C15 H5 . 0.9500
C16 C17 . 1.367(5)
C16 H6 . 0.9500
C17 C24 . 1.498(5)
C17 S4 . 1.732(4)
C18 C19 . 1.522(5)
C18 H7 . 0.9900
C18 H8 . 0.9900
C19 C20 . 1.527(5)
C19 H9 . 0.9900
C19 H10 . 0.9900
C20 C21 . 1.514(5)
C20 H11 . 0.9900
C20 H12 . 0.9900
C21 C22 . 1.525(5)
C21 H13 . 0.9900
C21 H14 . 0.9900
C22 C23 . 1.519(5)
C22 H15 . 0.9900
C22 H16 . 0.9900
C23 H17 . 0.9800
C23 H18 . 0.9800
C23 H19 . 0.9800
C24 C25 . 1.569(12)
C24 H20 . 0.9900
C24 H21 . 0.9900
C25 C26 . 1.491(13)
C25 H22 . 0.9900
C25 H23 . 0.9900
C26 C27 . 1.507(12)
C26 H24 . 0.9900
C26 H25 . 0.9900
C27 C28 . 1.568(8)
C27 H26 . 0.9900
C27 H27 . 0.9900
C28 C29 . 1.627(8)
C28 H28 . 0.9900
C28 H29 . 0.9900
C29 H30 . 0.9800
C29 H31 . 0.9800
C29 H32 . 0.9800
C25A C26A . 1.524(18)
C25A H35 . 0.9900
C25A H36 . 0.9900
C26A C27A . 1.547(18)
C26A H37 . 0.9900
C26A H38 . 0.9900
C27A C28A . 1.538(10)
C27A H39 . 0.9900
C27A H40 . 0.9900
C28A C29A . 1.651(17)
C28A H41 . 0.9900
C28A H42 . 0.9900
C29A H43 . 0.9800
C29A H44 . 0.9800
C29A H45 . 0.9800
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_4
_geom_torsion
C5 C1 C2 C3 3_575 . -179.0(3)
C1 C1 C2 C3 3_575 . 0.1(6)
C5 C1 C2 S1 3_575 . 1.9(5)
C1 C1 C2 S1 3_575 . -179.0(3)
C1 C2 C3 C6 . . -179.2(3)
S1 C2 C3 C6 . . 0.0(4)
C1 C2 C3 C4 . . -0.6(5)
S1 C2 C3 C4 . . 178.6(3)
C2 C3 C4 C5 . . 0.2(5)
C6 C3 C4 C5 . . 178.5(3)
C2 C3 C4 C8 . . -178.2(3)
C6 C3 C4 C8 . . 0.1(6)
C8 C4 C5 C1 . 3_575 179.4(3)
C3 C4 C5 C1 . 3_575 0.8(5)
C8 C4 C5 S2 . . -0.1(4)
C3 C4 C5 S2 . . -178.7(3)
C2 C3 C6 C7 . . 0.4(4)
C4 C3 C6 C7 . . -178.0(3)
C3 C6 C7 C10 . . 179.2(4)
C3 C6 C7 S1 . . -0.7(4)
C5 C4 C8 C9 . . -0.2(4)
C3 C4 C8 C9 . . 178.3(3)
C4 C8 C9 C14 . . -179.5(3)
C4 C8 C9 S2 . . 0.4(4)
C6 C7 C10 C11 . . -169.4(4)
S1 C7 C10 C11 . . 10.5(6)
C6 C7 C10 S3 . . 10.8(6)
S1 C7 C10 S3 . . -169.3(2)
C7 C10 C11 C12 . . 179.9(4)
S3 C10 C11 C12 . . -0.3(5)
C10 C11 C12 C13 . . 0.9(6)
C11 C12 C13 C18 . . -178.6(4)
C11 C12 C13 S3 . . -1.0(5)
C8 C9 C14 C15 . . -164.5(4)
S2 C9 C14 C15 . . 15.6(5)
C8 C9 C14 S4 . . 13.1(5)
S2 C9 C14 S4 . . -166.80(19)
C9 C14 C15 C16 . . 178.0(3)
S4 C14 C15 C16 . . 0.2(4)
C14 C15 C16 C17 . . -0.8(5)
C15 C16 C17 C24 . . -178.7(4)
C15 C16 C17 S4 . . 1.0(4)
C12 C13 C18 C19 . . -2.2(7)
S3 C13 C18 C19 . . -179.6(3)
C13 C18 C19 C20 . . 178.3(4)
C18 C19 C20 C21 . . 176.1(4)
C19 C20 C21 C22 . . 175.1(4)
C20 C21 C22 C23 . . 173.7(3)
C16 C17 C24 C25 . . 122.9(6)
S4 C17 C24 C25 . . -56.7(6)
C17 C24 C25 C26 . . -51.1(13)
C24 C25 C26 C27 . . 175.6(9)
C25 C26 C27 C28 . . 60.7(14)
C26 C27 C28 C29 . . 71.9(10)
C25A C26A C27A C28A . . 160.1(18)
C26A C27A C28A C29A . . -89.7(17)
C6 C7 S1 C2 . . 0.6(3)
C10 C7 S1 C2 . . -179.3(3)
C3 C2 S1 C7 . . -0.3(3)
C1 C2 S1 C7 . . 178.8(3)
C8 C9 S2 C5 . . -0.4(3)
C14 C9 S2 C5 . . 179.6(3)
C4 C5 S2 C9 . . 0.2(3)
C1 C5 S2 C9 3_575 . -179.2(3)
C11 C10 S3 C13 . . -0.2(3)
C7 C10 S3 C13 . . 179.6(3)
C12 C13 S3 C10 . . 0.7(4)
C18 C13 S3 C10 . . 178.6(3)
C16 C17 S4 C14 . . -0.7(3)
C24 C17 S4 C14 . . 179.0(3)
C15 C14 S4 C17 . . 0.3(3)
C9 C14 S4 C17 . . -177.7(3)
