#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:24:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178468 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/89/4028926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4028926
loop_
_publ_author_name
'Pouchain, Laurent'
'Alévêque, Olivier'
'Nicolas, Yohann'
'Oger, Agathe'
'Le Régent, Charles-Henri'
'Allain, Magali'
'Blanchard, Philippe'
'Roncali, Jean'
_publ_section_title
;
 Quaterthiophenes with Terminal Indeno[1,2-b]thiophene Units asp-Type
 Organic Semiconductors
;
_journal_issue                   3
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              1054
_journal_page_last               1064
_journal_paper_doi               10.1021/jo802028n
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C61 H48 S4'
_chemical_formula_sum            'C61 H48 S4'
_chemical_formula_weight         909.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-11-10T17:56:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.43(1)
_cell_angle_beta                 103.31(1)
_cell_angle_gamma                101.65(1)
_cell_formula_units_Z            2
_cell_length_a                   10.941(1)
_cell_length_b                   12.209(1)
_cell_length_c                   19.061(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.75
_cell_volume                     2419.9(4)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1f (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.2 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34513
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.345
_refine_ls_extinction_coef       0.0106(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1093P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                5131
_reflns_number_total             8891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802028nsup1.cif
_cod_data_source_block           pbch17
_cod_database_code               4028926
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_calc_flag
_atom_site_refinement_flags
C1 C 0.5201(3) 0.0500(2) 0.98262(14) 0.0629(7) Uani 1 d .
C2 C 0.6394(3) 0.1154(3) 0.99036(17) 0.0749(9) Uani 1 d .
H2 H 0.7126 0.0997 1.0206 0.09 Uiso 1 calc R
C3 C 0.6427(3) 0.2085(3) 0.94880(17) 0.0745(8) Uani 1 d .
H3 H 0.7177 0.2602 0.9486 0.089 Uiso 1 calc R
C4 C 0.5235(3) 0.2154(2) 0.90844(14) 0.0596(7) Uani 1 d .
C5 C 0.4916(3) 0.3005(2) 0.85997(14) 0.0589(7) Uani 1 d .
C6 C 0.5758(3) 0.3802(2) 0.83491(14) 0.0563(6) Uani 1 d .
H6 H 0.6645 0.3871 0.8467 0.068 Uiso 1 calc R
C7 C 0.5113(3) 0.4502(2) 0.78910(13) 0.0520(6) Uani 1 d .
C8 C 0.3809(3) 0.4234(2) 0.77976(14) 0.0566(6) Uani 1 d .
C9 C 0.3206(3) 0.4992(2) 0.73279(14) 0.0562(6) Uani 1 d .
C10 C 0.1940(3) 0.5095(3) 0.70948(17) 0.0703(8) Uani 1 d .
H10 H 0.1283 0.4598 0.7228 0.084 Uiso 1 calc R
C11 C 0.1674(3) 0.5948(3) 0.66616(17) 0.0759(9) Uani 1 d .
H11 H 0.0829 0.6029 0.6506 0.091 Uiso 1 calc R
C12 C 0.2640(3) 0.6680(3) 0.64570(16) 0.0688(8) Uani 1 d .
H12 H 0.2439 0.7244 0.6161 0.083 Uiso 1 calc R
C13 C 0.3906(3) 0.6584(2) 0.66878(15) 0.0627(7) Uani 1 d .
H13 H 0.4557 0.7085 0.6553 0.075 Uiso 1 calc R
C14 C 0.4193(3) 0.5737(2) 0.71208(13) 0.0526(6) Uani 1 d .
C15 C 0.5517(2) 0.5505(2) 0.74825(13) 0.0506(6) Uani 1 d .
C16 C 0.6296(3) 0.6523(2) 0.79903(13) 0.0524(6) Uani 1 d .
C17 C 0.6309(3) 0.6581(3) 0.87204(15) 0.0632(7) Uani 1 d .
H17 H 0.5851 0.5984 0.8912 0.076 Uiso 1 calc R
C18 C 0.6996(3) 0.7518(3) 0.91632(17) 0.0738(8) Uani 1 d .
H18 H 0.6998 0.7536 0.9652 0.089 Uiso 1 calc R
C19 C 0.7675(3) 0.8422(3) 0.89064(18) 0.0756(9) Uani 1 d .
C20 C 0.7639(3) 0.8383(3) 0.81756(18) 0.0717(8) Uani 1 d .
H20 H 0.8081 0.8992 0.7986 0.086 Uiso 1 calc R
C21 C 0.6955(3) 0.7447(2) 0.77234(15) 0.0635(7) Uani 1 d .
H21 H 0.6937 0.7438 0.7233 0.076 Uiso 1 calc R
C22 C 0.8472(5) 0.9423(4) 0.9405(3) 0.1234(17) Uani 1 d .
H22A H 0.8255 0.9382 0.9866 0.185 Uiso 1 calc R
H22B H 0.8298 1.01 0.9198 0.185 Uiso 1 calc R
H22C H 0.9368 0.9421 0.9469 0.185 Uiso 1 calc R
C23 C 0.6254(3) 0.5168(2) 0.69485(13) 0.0518(6) Uani 1 d .
C24 C 0.5654(3) 0.4790(3) 0.62371(15) 0.0683(8) Uani 1 d .
H24 H 0.4792 0.4802 0.6059 0.082 Uiso 1 calc R
C25 C 0.6322(4) 0.4394(3) 0.57880(17) 0.0803(9) Uani 1 d .
H25 H 0.5897 0.4144 0.5313 0.096 Uiso 1 calc R
C26 C 0.7599(4) 0.4359(3) 0.60255(17) 0.0751(9) Uani 1 d .
C27 C 0.8189(3) 0.4742(3) 0.67341(17) 0.0734(8) Uani 1 d .
H27 H 0.9055 0.4738 0.6909 0.088 Uiso 1 calc R
C28 C 0.7538(3) 0.5129(3) 0.71879(15) 0.0652(7) Uani 1 d .
H28 H 0.7965 0.537 0.7664 0.078 Uiso 1 calc R
C29 C 0.8338(5) 0.3929(4) 0.5541(2) 0.1112(15) Uani 1 d .
H29A H 0.781 0.378 0.5057 0.167 Uiso 1 calc R
H29B H 0.8574 0.3251 0.5713 0.167 Uiso 1 calc R
H29C H 0.9099 0.4483 0.5544 0.167 Uiso 1 calc R
C30 C 0.0429(3) 0.5238(3) 0.97795(16) 0.0701(8) Uani 1 d .
C31 C 0.1532(4) 0.4959(3) 0.9699(2) 0.0856(10) Uani 1 d .
H31 H 0.1867 0.4392 0.9939 0.103 Uiso 1 calc R
C32 C 0.2122(4) 0.5610(3) 0.9218(2) 0.0870(10) Uani 1 d .
H32 H 0.2884 0.5518 0.911 0.104 Uiso 1 calc R
C33 C 0.1454(3) 0.6391(3) 0.89268(16) 0.0696(8) Uani 1 d .
C34 C 0.1783(3) 0.7243(3) 0.84443(16) 0.0660(7) Uani 1 d .
C35 C 0.0960(3) 0.7821(2) 0.80225(15) 0.0641(7) Uani 1 d .
H35 H 0.008 0.769 0.7986 0.077 Uiso 1 calc R
C36 C 0.1621(3) 0.8633(2) 0.76551(15) 0.0596(7) Uani 1 d .
C37 C 0.2905(3) 0.8667(3) 0.78020(15) 0.0630(7) Uani 1 d .
C38 C 0.3560(3) 0.9560(3) 0.74438(16) 0.0687(8) Uani 1 d .
C39 C 0.4838(4) 0.9967(4) 0.7476(2) 0.0903(10) Uani 1 d .
H39 H 0.5464 0.9617 0.7733 0.108 Uiso 1 calc R
C40 C 0.5174(4) 1.0921(4) 0.7114(2) 0.1050(13) Uani 1 d .
H40 H 0.6034 1.121 0.7129 0.126 Uiso 1 calc R
C41 C 0.4246(5) 1.1439(4) 0.6734(2) 0.1002(12) Uani 1 d .
H41 H 0.4484 1.2078 0.6499 0.12 Uiso 1 calc R
C42 C 0.2961(4) 1.1013(3) 0.6701(2) 0.0845(10) Uani 1 d .
H42 H 0.2338 1.1363 0.6442 0.101 Uiso 1 calc R
C43 C 0.2601(3) 1.0075(2) 0.70493(16) 0.0660(7) Uani 1 d .
C44 C 0.1264(3) 0.9487(2) 0.71126(15) 0.0607(7) Uani 1 d .
C45 C 0.0412(3) 0.8838(2) 0.64105(15) 0.0623(7) Uani 1 d .
C46 C -0.0754(4) 0.8162(3) 0.64218(19) 0.0828(9) Uani 1 d .
H46 H -0.1033 0.815 0.6848 0.099 Uiso 1 calc R
C47 C -0.1518(4) 0.7506(3) 0.5824(2) 0.0929(11) Uani 1 d .
H47 H -0.2297 0.7056 0.5854 0.111 Uiso 1 calc R
C48 C -0.1147(4) 0.7504(3) 0.51771(19) 0.0862(10) Uani 1 d .
C49 C -0.0004(4) 0.8180(3) 0.51571(18) 0.0868(10) Uani 1 d .
H49 H 0.0258 0.8201 0.4726 0.104 Uiso 1 calc R
C50 C 0.0786(3) 0.8844(3) 0.57635(17) 0.0752(9) Uani 1 d .
H50 H 0.1565 0.9291 0.5733 0.09 Uiso 1 calc R
C51 C -0.1978(6) 0.6748(4) 0.4523(2) 0.1248(18) Uani 1 d .
H51A H -0.1615 0.6899 0.4114 0.187 Uiso 1 calc R
H51B H -0.2831 0.6889 0.4419 0.187 Uiso 1 calc R
H51C H -0.2013 0.5977 0.4625 0.187 Uiso 1 calc R
C52 C 0.0599(3) 1.0325(2) 0.73996(16) 0.0612(7) Uani 1 d .
C53 C 0.0810(3) 1.0600(3) 0.81337(16) 0.0663(7) Uani 1 d .
H53 H 0.1318 1.0226 0.8461 0.08 Uiso 1 calc R
C54 C 0.0286(3) 1.1414(3) 0.83877(18) 0.0715(8) Uani 1 d .
H54 H 0.0456 1.1581 0.8884 0.086 Uiso 1 calc R
C55 C -0.0477(4) 1.1988(3) 0.7935(2) 0.0794(9) Uani 1 d .
C56 C -0.0702(5) 1.1719(4) 0.7210(2) 0.1024(13) Uani 1 d .
H56 H -0.1224 1.2089 0.6887 0.123 Uiso 1 calc R
C57 C -0.0171(4) 1.0907(3) 0.69448(19) 0.0897(11) Uani 1 d .
H57 H -0.0338 1.075 0.6448 0.108 Uiso 1 calc R
C58 C -0.1077(5) 1.2861(4) 0.8224(3) 0.1197(16) Uani 1 d .
H58A H -0.051 1.3584 0.8268 0.179 Uiso 1 calc R
H58B H -0.1218 1.2676 0.8689 0.179 Uiso 1 calc R
H58C H -0.1883 1.2878 0.7897 0.179 Uiso 1 calc R
C59 C 0.5940(16) 0.1080(11) 0.5028(9) 0.228(7) Uani 1 d D
H59A H 0.606 0.1671 0.5402 0.273 Uiso 1 calc R
H59B H 0.6438 0.1373 0.4688 0.273 Uiso 1 calc R
C60 C 0.6498(10) 0.002(2) 0.5399(6) 0.307(10) Uani 1 d D
H60A H 0.7071 -0.024 0.5144 0.369 Uiso 1 calc R
H60B H 0.6925 0.0191 0.5906 0.369 Uiso 1 calc R
C61 C 0.520(3) -0.0831(17) 0.5288(9) 0.391(14) Uani 1 d D
H61A H 0.546 -0.1518 0.5182 0.469 Uiso 1 calc R
H61B H 0.5126 -0.087 0.5785 0.469 Uiso 1 calc R
S1 S 0.33327(8) 0.31183(6) 0.82677(4) 0.0673(2) Uani 1 d .
S2 S 0.40907(8) 0.10501(7) 0.92250(4) 0.0716(2) Uani 1 d .
S3 S 0.01037(9) 0.63233(7) 0.92539(4) 0.0752(3) Uani 1 d .
S4 S 0.33495(8) 0.77016(8) 0.83844(4) 0.0754(3) Uani 1 d .
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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C2 C1 C1 129.6(4) . 2_657
C2 C1 S2 109.8(2) . .
C1 C1 S2 120.5(3) 2_657 .
C1 C2 C3 114.2(3) . .
C1 C2 H2 122.9 . .
C3 C2 H2 122.9 . .
C4 C3 C2 112.9(3) . .
C4 C3 H3 123.5 . .
C2 C3 H3 123.5 . .
C3 C4 C5 127.7(3) . .
C3 C4 S2 110.1(2) . .
C5 C4 S2 122.2(2) . .
C6 C5 C4 127.0(3) . .
C6 C5 S1 111.7(2) . .
C4 C5 S1 121.2(2) . .
C5 C6 C7 111.7(3) . .
C5 C6 H6 124.1 . .
C7 C6 H6 124.1 . .
C8 C7 C6 113.3(2) . .
C8 C7 C15 111.3(2) . .
C6 C7 C15 135.4(3) . .
C7 C8 C9 110.5(2) . .
C7 C8 S1 112.1(2) . .
C9 C8 S1 137.4(2) . .
C10 C9 C14 120.4(3) . .
C10 C9 C8 132.6(3) . .
C14 C9 C8 107.0(2) . .
C11 C10 C9 118.8(3) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C12 C11 C10 121.0(3) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C9 119.9(2) . .
C13 C14 C15 128.9(3) . .
C9 C14 C15 111.0(2) . .
C7 C15 C16 112.1(2) . .
C7 C15 C23 109.0(2) . .
C16 C15 C23 112.1(2) . .
C7 C15 C14 100.2(2) . .
C16 C15 C14 108.9(2) . .
C23 C15 C14 114.0(2) . .
C21 C16 C17 117.9(3) . .
C21 C16 C15 120.5(2) . .
C17 C16 C15 121.5(2) . .
C18 C17 C16 120.4(3) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 122.0(3) . .
C19 C18 H18 119 . .
C17 C18 H18 119 . .
C18 C19 C20 117.9(3) . .
C18 C19 C22 121.4(3) . .
C20 C19 C22 120.7(4) . .
C19 C20 C21 120.7(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C21 C16 121.0(3) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 117.4(2) . .
C28 C23 C15 120.0(2) . .
C24 C23 C15 122.3(2) . .
C25 C24 C23 120.8(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 C24 121.7(3) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C25 C26 C27 117.0(3) . .
C25 C26 C29 122.2(3) . .
C27 C26 C29 120.8(3) . .
C28 C27 C26 122.0(3) . .
C28 C27 H27 119 . .
C26 C27 H27 119 . .
C27 C28 C23 121.1(3) . .
C27 C28 H28 119.5 . .
C23 C28 H28 119.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C30 129.5(4) . 2_567
C31 C30 S3 110.3(2) . .
C30 C30 S3 120.2(3) 2_567 .
C30 C31 C32 113.8(3) . .
C30 C31 H31 123.1 . .
C32 C31 H31 123.1 . .
C33 C32 C31 112.8(3) . .
C33 C32 H32 123.6 . .
C31 C32 H32 123.6 . .
C32 C33 C34 129.0(3) . .
C32 C33 S3 110.6(3) . .
C34 C33 S3 120.2(2) . .
C35 C34 C33 126.8(3) . .
C35 C34 S4 112.0(2) . .
C33 C34 S4 121.1(2) . .
C34 C35 C36 111.4(3) . .
C34 C35 H35 124.3 . .
C36 C35 H35 124.3 . .
C37 C36 C35 113.0(3) . .
C37 C36 C44 110.7(3) . .
C35 C36 C44 136.3(3) . .
C36 C37 C38 111.1(3) . .
C36 C37 S4 112.6(2) . .
C38 C37 S4 136.2(2) . .
C39 C38 C43 121.4(3) . .
C39 C38 C37 132.1(3) . .
C43 C38 C37 106.4(3) . .
C38 C39 C40 118.3(4) . .
C38 C39 H39 120.9 . .
C40 C39 H39 120.9 . .
C41 C40 C39 120.9(4) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C40 C41 C42 120.2(4) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C43 C42 C41 120.3(4) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C38 119.0(3) . .
C42 C43 C44 129.5(3) . .
C38 C43 C44 111.4(3) . .
C52 C44 C43 110.2(2) . .
C52 C44 C36 112.9(2) . .
C43 C44 C36 100.1(2) . .
C52 C44 C45 111.2(2) . .
C43 C44 C45 114.0(2) . .
C36 C44 C45 108.0(2) . .
C46 C45 C50 117.3(3) . .
C46 C45 C44 119.4(3) . .
C50 C45 C44 123.2(3) . .
C47 C46 C45 122.0(3) . .
C47 C46 H46 119 . .
C45 C46 H46 119 . .
C46 C47 C48 121.0(4) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C49 C48 C47 117.5(3) . .
C49 C48 C51 121.8(4) . .
C47 C48 C51 120.7(4) . .
C48 C49 C50 122.0(4) . .
C48 C49 H49 119 . .
C50 C49 H49 119 . .
C45 C50 C49 120.2(4) . .
C45 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C57 C52 C53 116.2(3) . .
C57 C52 C44 122.1(3) . .
C53 C52 C44 121.6(3) . .
C54 C53 C52 121.4(3) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C55 C54 C53 122.2(3) . .
C55 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
C54 C55 C56 117.0(3) . .
C54 C55 C58 121.6(3) . .
C56 C55 C58 121.4(3) . .
C55 C56 C57 121.5(3) . .
C55 C56 H56 119.3 . .
C57 C56 H56 119.3 . .
C52 C57 C56 121.7(3) . .
C52 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C61 C59 C60 113.6(13) 2_656 .
C61 C59 H59A 108.9 2_656 .
C60 C59 H59A 108.9 . .
C61 C59 H59B 108.9 2_656 .
C60 C59 H59B 108.9 . .
H59A C59 H59B 107.7 . .
C61 C60 C59 98.0(10) . .
C61 C60 H60A 112.2 . .
C59 C60 H60A 112.2 . .
C61 C60 H60B 112.2 . .
C59 C60 H60B 112.2 . .
H60A C60 H60B 109.8 . .
C59 C61 C60 147.1(16) 2_656 .
C59 C61 H61A 100 2_656 .
C60 C61 H61A 100 . .
C59 C61 H61B 100 2_656 .
C60 C61 H61B 100 . .
H61A C61 H61B 104.2 . .
C8 S1 C5 91.10(14) . .
C4 S2 C1 92.95(15) . .
C33 S3 C30 92.51(15) . .
C37 S4 C34 90.86(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.360(5) .
C1 C1 1.442(6) 2_657
C1 S2 1.723(3) .
C2 C3 1.401(4) .
C2 H2 0.93 .
C3 C4 1.373(4) .
C3 H3 0.93 .
C4 C5 1.449(4) .
C4 S2 1.717(3) .
C5 C6 1.374(4) .
C5 S1 1.737(3) .
C6 C7 1.410(4) .
C6 H6 0.93 .
C7 C8 1.366(4) .
C7 C15 1.513(4) .
C8 C9 1.453(4) .
C8 S1 1.708(3) .
C9 C10 1.385(4) .
C9 C14 1.402(4) .
C10 C11 1.381(4) .
C10 H10 0.93 .
C11 C12 1.376(5) .
C11 H11 0.93 .
C12 C13 1.383(4) .
C12 H12 0.93 .
C13 C14 1.380(4) .
C13 H13 0.93 .
C14 C15 1.540(3) .
C15 C16 1.530(4) .
C15 C23 1.532(4) .
C16 C21 1.385(4) .
C16 C17 1.388(4) .
C17 C18 1.377(4) .
C17 H17 0.93 .
C18 C19 1.369(5) .
C18 H18 0.93 .
C19 C20 1.384(5) .
C19 C22 1.513(5) .
C20 C21 1.385(4) .
C20 H20 0.93 .
C21 H21 0.93 .
C22 H22A 0.96 .
C22 H22B 0.96 .
C22 H22C 0.96 .
C23 C28 1.384(4) .
C23 C24 1.385(4) .
C24 C25 1.382(4) .
C24 H24 0.93 .
C25 C26 1.376(5) .
C25 H25 0.93 .
C26 C27 1.380(5) .
C26 C29 1.507(4) .
C27 C28 1.371(4) .
C27 H27 0.93 .
C28 H28 0.93 .
C29 H29A 0.96 .
C29 H29B 0.96 .
C29 H29C 0.96 .
C30 C31 1.357(5) .
C30 C30 1.447(7) 2_567
C30 S3 1.726(3) .
C31 C32 1.411(5) .
C31 H31 0.93 .
C32 C33 1.368(4) .
C32 H32 0.93 .
C33 C34 1.452(4) .
C33 S3 1.719(4) .
C34 C35 1.381(4) .
C34 S4 1.723(3) .
C35 C36 1.405(4) .
C35 H35 0.93 .
C36 C37 1.360(4) .
C36 C44 1.530(4) .
C37 C38 1.454(4) .
C37 S4 1.704(3) .
C38 C39 1.373(5) .
C38 C43 1.410(4) .
C39 C40 1.397(6) .
C39 H39 0.93 .
C40 C41 1.378(6) .
C40 H40 0.93 .
C41 C42 1.383(6) .
C41 H41 0.93 .
C42 C43 1.372(4) .
C42 H42 0.93 .
C43 C44 1.527(4) .
C44 C52 1.527(4) .
C44 C45 1.537(4) .
C45 C46 1.377(5) .
C45 C50 1.386(4) .
C46 C47 1.373(5) .
C46 H46 0.93 .
C47 C48 1.384(5) .
C47 H47 0.93 .
C48 C49 1.361(6) .
C48 C51 1.521(5) .
C49 C50 1.396(5) .
C49 H49 0.93 .
C50 H50 0.93 .
C51 H51A 0.96 .
C51 H51B 0.96 .
C51 H51C 0.96 .
C52 C57 1.380(4) .
C52 C53 1.386(4) .
C53 C54 1.373(4) .
C53 H53 0.93 .
C54 C55 1.366(5) .
C54 H54 0.93 .
C55 C56 1.368(5) .
C55 C58 1.512(5) .
C56 C57 1.385(5) .
C56 H56 0.93 .
C57 H57 0.93 .
C58 H58A 0.96 .
C58 H58B 0.96 .
C58 H58C 0.96 .
C59 C61 1.22(2) 2_656
C59 C60 1.651(12) .
C59 H59A 0.97 .
C59 H59B 0.97 .
C60 C61 1.547(13) .
C60 H60A 0.97 .
C60 H60B 0.97 .
C61 C59 1.22(2) 2_656
C61 H61A 0.97 .
C61 H61B 0.97 .
