#------------------------------------------------------------------------------
#$Date: 2019-10-15 03:13:41 +0300 (Tue, 15 Oct 2019) $
#$Revision: 219339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/24/1552426.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_1552426
loop_
_publ_author_name
'Ma , Yudong'
'Zhou, Yecheng'
'Jin, Jianqun'
'Wang , Wei'
'Liu, Xitong'
'Xu, Haixiao'
'Zhang, Jing'
'Huang, Wei'
_publ_section_title
;
 Pentacene derivative/DTTCNQ cocrystals: Alkyl-confined mixed
 heterojunctions with molecular alignment and transport property tuning
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04807C
_journal_year                    2019
_chemical_formula_moiety         'C42 H50 Si2, C16 H4 N4 S2, C8 H10'
_chemical_formula_sum            'C66 H64 N4 S2 Si2'
_chemical_formula_weight         1033.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc22dr08
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-27 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                109.638(12)
_cell_angle_beta                 102.453(14)
_cell_angle_gamma                103.402(13)
_cell_formula_units_Z            1
_cell_length_a                   7.727(4)
_cell_length_b                   14.153(7)
_cell_length_c                   15.295(7)
_cell_measurement_reflns_used    5677
_cell_measurement_temperature    277(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.61
_cell_volume                     1451.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      277(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9307
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1879P)²+0.8656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             4999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc04807c2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        1451.7(12)
_cod_database_code               1552426
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.9366(5) 0.5009(3) 0.69818(18) 0.0537(7) Uani 0.5 1 d . U P A 1
S1B S 0.8629(6) 0.3041(4) 0.5487(4) 0.0906(9) Uani 0.5 1 d . U P A 1
C27A C 0.933(2) 0.4873(11) 0.6767(10) 0.0537(7) Uani 0.5 1 d D U P A 2
H27A H 0.943758 0.539296 0.736210 0.064 Uiso 0.5 1 calc R U P A 2
C27B C 0.878(2) 0.3233(17) 0.5495(13) 0.0906(9) Uani 0.5 1 d D U P A 2
H27B H 0.846910 0.250958 0.512573 0.109 Uiso 0.5 1 calc R U P A 2
Si1 Si 0.2925(2) 0.04055(10) 0.23864(10) 0.0838(5) Uani 1 1 d . U . . .
C1 C 0.3642(5) 0.3732(3) 0.6689(3) 0.0569(9) Uani 1 1 d . U . . .
C2 C 0.3778(5) 0.3434(3) 0.5739(3) 0.0533(9) Uani 1 1 d . U . . .
H2 H 0.345949 0.271560 0.534578 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4392(4) 0.4201(3) 0.5356(2) 0.0447(7) Uani 1 1 d . U . . .
C4 C 0.4526(4) 0.3892(3) 0.4394(2) 0.0461(8) Uani 1 1 d . U . . .
C5 C 0.5129(4) 0.4683(3) 0.4029(2) 0.0446(8) Uani 1 1 d . U . . .
C6 C 0.5258(5) 0.4392(3) 0.3057(2) 0.0515(8) Uani 1 1 d . U . . .
H6 H 0.493171 0.367589 0.265480 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5861(5) 0.5153(3) 0.2694(3) 0.0547(9) Uani 1 1 d . U . . .
C8 C 0.6010(6) 0.4827(4) 0.1695(3) 0.0708(11) Uani 1 1 d . U . . .
C9 C 0.6668(7) 0.5629(5) 0.1409(4) 0.0870(14) Uani 1 1 d . U . . .
H9 H 0.680080 0.544367 0.078904 0.104 Uiso 1 1 calc R U . . .
C10 C 0.7160(7) 0.6738(5) 0.2021(4) 0.0867(14) Uani 1 1 d . U . . .
H10 H 0.758925 0.723811 0.178067 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7019(6) 0.7084(4) 0.2948(4) 0.0761(12) Uani 1 1 d . U . . .
C12 C 0.7522(9) 0.8255(5) 0.3589(5) 0.1048(18) Uani 1 1 d . U . . .
H12A H 0.771329 0.866349 0.320705 0.157 Uiso 1 1 calc R U . . .
H12B H 0.865190 0.847774 0.412353 0.157 Uiso 1 1 calc R U . . .
H12C H 0.651729 0.836572 0.384230 0.157 Uiso 1 1 calc R U . . .
C13 C 0.5432(8) 0.3673(5) 0.1026(3) 0.0933(15) Uani 1 1 d . U . . .
H13A H 0.550427 0.360974 0.039142 0.140 Uiso 1 1 calc R U . . .
H13B H 0.416635 0.331751 0.096799 0.140 Uiso 1 1 calc R U . . .
H13C H 0.625674 0.335301 0.129231 0.140 Uiso 1 1 calc R U . . .
C14 C 0.4034(5) 0.2766(3) 0.3764(3) 0.0548(9) Uani 1 1 d . U . . .
C15 C 0.3605(6) 0.1836(3) 0.3231(3) 0.0699(11) Uani 1 1 d . U . . .
C16 C 0.0382(9) -0.0045(5) 0.1646(5) 0.120(2) Uani 1 1 d . U . . .
H16A H -0.035394 -0.000491 0.208874 0.144 Uiso 1 1 calc R U . . .
H16B H 0.021011 0.045122 0.135258 0.144 Uiso 1 1 calc R U . . .
C17 C -0.0404(12) -0.1161(6) 0.0836(6) 0.151(3) Uani 1 1 d . U . . .
H17A H 0.020620 -0.119146 0.034778 0.227 Uiso 1 1 calc R U . . .
H17B H -0.172943 -0.133645 0.054201 0.227 Uiso 1 1 calc R U . . .
H17C H -0.018409 -0.165970 0.110778 0.227 Uiso 1 1 calc R U . . .
C18 C 0.3522(14) -0.0341(6) 0.3149(7) 0.148(3) Uani 1 1 d . U . . .
H18A H 0.313227 -0.108418 0.270816 0.178 Uiso 1 1 calc R U . . .
H18B H 0.487977 -0.009873 0.342323 0.178 Uiso 1 1 calc R U . . .
C19 C 0.2785(19) -0.0289(11) 0.3929(10) 0.226(6) Uani 1 1 d . U . . .
H19A H 0.147780 -0.070982 0.366747 0.339 Uiso 1 1 calc R U . . .
H19B H 0.292321 0.043652 0.430525 0.339 Uiso 1 1 calc R U . . .
H19C H 0.345317 -0.055704 0.434139 0.339 Uiso 1 1 calc R U . . .
C20 C 0.4489(11) 0.0342(7) 0.1557(6) 0.146(3) Uani 1 1 d . U . . .
H20A H 0.403615 0.063553 0.110044 0.175 Uiso 1 1 calc R U . . .
H20B H 0.574113 0.082308 0.197101 0.175 Uiso 1 1 calc R U . . .
C21 C 0.469(2) -0.0643(11) 0.0992(12) 0.264(7) Uani 1 1 d . U . . .
H21A H 0.568137 -0.077255 0.138379 0.396 Uiso 1 1 calc R U . . .
H21B H 0.498585 -0.060242 0.042433 0.396 Uiso 1 1 calc R U . . .
H21C H 0.353442 -0.121305 0.078821 0.396 Uiso 1 1 calc R U . . .
C22 C 0.9625(8) 0.2777(4) 0.2560(4) 0.0848(13) Uani 1 1 d . U . . .
C23 C 0.9113(7) 0.1966(4) 0.3668(4) 0.0793(12) Uani 1 1 d . U . . .
C24 C 0.9468(6) 0.2950(4) 0.3521(3) 0.0663(10) Uani 1 1 d . U . . .
C25 C 0.9672(4) 0.3932(3) 0.4225(3) 0.0549(9) Uani 1 1 d . U . . .
C26 C 0.9403(5) 0.4062(3) 0.5172(3) 0.0554(9) Uani 1 1 d D U . . .
C28 C 0.8698(7) 0.3705(4) 0.6497(4) 0.0819(13) Uani 1 1 d D U . . .
H28 H 0.833632 0.335353 0.687799 0.098 Uiso 1 1 calc R U . A 1
C29 C 0.9765(4) 0.5071(3) 0.5916(3) 0.0530(8) Uani 1 1 d D U . . .
C1S C 0.2540(8) 0.6878(6) 0.1272(4) 0.1033(17) Uani 1 1 d . U . . .
H1S1 H 0.308665 0.728330 0.094776 0.155 Uiso 1 1 calc R U . . .
H1S2 H 0.350105 0.672606 0.166057 0.155 Uiso 1 1 calc R U . . .
H1S3 H 0.196426 0.728006 0.168763 0.155 Uiso 1 1 calc R U . . .
C2S C 0.1134(10) 0.5892(7) 0.0547(5) 0.130(2) Uani 1 1 d D U . . .
C3S C -0.0175(12) 0.5758(8) -0.0292(6) 0.137(3) Uani 1 1 d D U . . .
H3S H -0.015818 0.634423 -0.044082 0.165 Uiso 1 1 calc R U . . .
C4S C -0.1499(13) 0.4796(10) -0.0915(6) 0.170(4) Uani 1 1 d D U . . .
H4S H -0.245310 0.465231 -0.147808 0.204 Uiso 1 1 calc R U . . .
N1 N 0.8882(8) 0.1160(4) 0.3730(4) 0.1083(15) Uani 1 1 d . U . . .
N2 N 0.9695(10) 0.2561(5) 0.1766(4) 0.125(2) Uani 1 1 d . U . . .
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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
C28 S1A C29 91.8(2) . .
C28 S1B C26 96.7(4) . .
C28 C27A C29 108.7(9) . .
C28 C27A H27A 125.7 . .
C29 C27A H27A 125.7 . .
C26 C27B C28 109.8(14) . .
C26 C27B H27B 125.1 . .
C28 C27B H27B 125.1 . .
C15 Si1 C18 107.8(3) . .
C15 Si1 C16 107.6(2) . .
C18 Si1 C16 115.5(4) . .
C15 Si1 C20 106.6(3) . .
C18 Si1 C20 107.9(4) . .
C16 Si1 C20 110.9(3) . .
C2 C1 C7 119.2(3) . 2_666
C2 C1 C11 120.5(4) . 2_666
C7 C1 C11 120.3(4) 2_666 2_666
C1 C2 C3 122.2(4) . .
C1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 121.8(3) . .
C4 C3 C5 119.7(3) . 2_666
C2 C3 C5 118.6(3) . 2_666
C3 C4 C5 120.3(3) . .
C3 C4 C14 120.2(3) . .
C5 C4 C14 119.5(3) . .
C6 C5 C4 121.4(3) . .
C6 C5 C3 118.5(3) . 2_666
C4 C5 C3 120.0(3) . 2_666
C7 C6 C5 122.1(3) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C7 C1 119.4(3) . 2_666
C6 C7 C8 120.7(4) . .
C1 C7 C8 119.9(3) 2_666 .
C9 C8 C7 116.8(5) . .
C9 C8 C13 122.2(4) . .
C7 C8 C13 120.9(4) . .
C8 C9 C10 123.3(4) . .
C8 C9 H9 118.4 . .
C10 C9 H9 118.4 . .
C11 C10 C9 122.3(4) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C10 C11 C1 117.4(5) . 2_666
C10 C11 C12 122.2(4) . .
C1 C11 C12 120.4(4) 2_666 .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C4 178.9(4) . .
C14 C15 Si1 178.8(4) . .
C17 C16 Si1 116.0(5) . .
C17 C16 H16A 108.3 . .
Si1 C16 H16A 108.3 . .
C17 C16 H16B 108.3 . .
Si1 C16 H16B 108.3 . .
H16A C16 H16B 107.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 Si1 119.9(8) . .
C19 C18 H18A 107.4 . .
Si1 C18 H18A 107.4 . .
C19 C18 H18B 107.4 . .
Si1 C18 H18B 107.4 . .
H18A C18 H18B 106.9 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 Si1 121.6(9) . .
C21 C20 H20A 106.9 . .
Si1 C20 H20A 106.9 . .
C21 C20 H20B 106.9 . .
Si1 C20 H20B 106.9 . .
H20A C20 H20B 106.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 C24 175.2(6) . .
N1 C23 C24 175.1(6) . .
C25 C24 C22 124.5(4) . .
C25 C24 C23 124.3(4) . .
C22 C24 C23 111.2(4) . .
C24 C25 C26 122.7(4) . .
C24 C25 C29 122.4(3) . 2_766
C26 C25 C29 114.9(3) . 2_766
C29 C26 C27B 110.4(8) . .
C29 C26 C25 122.4(3) . .
C27B C26 C25 127.2(8) . .
C29 C26 S1B 113.5(3) . .
C25 C26 S1B 124.2(4) . .
C27B C28 C27A 104.6(10) . .
S1B C28 S1A 124.7(3) . .
S1B C28 H28 117.6 . .
S1A C28 H28 117.6 . .
C26 C29 C25 122.6(3) . 2_766
C26 C29 C27A 106.4(6) . .
C25 C29 C27A 130.9(6) 2_766 .
C26 C29 S1A 113.3(3) . .
C25 C29 S1A 124.0(3) 2_766 .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C4S C2S C3S 131.9(8) 2_565 .
C4S C2S C1S 101.2(8) 2_565 .
C3S C2S C1S 126.9(9) . .
C4S C3S C2S 122.6(8) . .
C4S C3S H3S 118.7 . .
C2S C3S H3S 118.7 . .
C2S C4S C3S 105.5(8) 2_565 .
C2S C4S H4S 127.3 2_565 .
C3S C4S H4S 127.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C28 1.642(7) .
S1A C29 1.750(4) .
S1B C28 1.496(8) .
S1B C26 1.694(6) .
C27A C28 1.490(13) .
C27A C29 1.510(12) .
C27A H27A 0.9300 .
C27B C26 1.443(15) .
C27B C28 1.473(16) .
C27B H27B 0.9300 .
Si1 C15 1.871(5) .
Si1 C18 1.873(8) .
Si1 C16 1.877(7) .
Si1 C20 1.927(8) .
C1 C2 1.406(5) .
C1 C7 1.446(6) 2_666
C1 C11 1.477(6) 2_666
C2 C3 1.433(5) .
C2 H2 0.9300 .
C3 C4 1.422(5) .
C3 C5 1.449(5) 2_666
C4 C5 1.438(5) .
C4 C14 1.463(5) .
C5 C6 1.437(5) .
C6 C7 1.402(5) .
C6 H6 0.9300 .
C7 C8 1.479(5) .
C8 C9 1.379(7) .
C8 C13 1.502(7) .
C9 C10 1.437(8) .
C9 H9 0.9300 .
C10 C11 1.374(7) .
C10 H10 0.9300 .
C11 C12 1.518(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.211(5) .
C16 C17 1.521(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.417(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.436(12) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N2 1.164(7) .
C22 C24 1.445(6) .
C23 N1 1.153(7) .
C23 C24 1.458(7) .
C24 C25 1.390(6) .
C25 C26 1.464(5) .
C25 C29 1.479(5) 2_766
C26 C29 1.413(5) .
C28 H28 0.9300 .
C1S C2S 1.448(10) .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
C2S C4S 1.331(11) 2_565
C2S C3S 1.376(7) .
C3S C4S 1.368(8) .
C3S H3S 0.9300 .
C4S H4S 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C7 C1 C2 C3 -0.1(5) 2_666 .
C11 C1 C2 C3 179.2(3) 2_666 .
C1 C2 C3 C4 180.0(3) . .
C1 C2 C3 C5 -0.5(5) . 2_666
C2 C3 C4 C5 179.3(3) . .
C5 C3 C4 C5 -0.2(5) 2_666 .
C2 C3 C4 C14 -0.1(5) . .
C5 C3 C4 C14 -179.6(3) 2_666 .
C3 C4 C5 C6 -179.4(3) . .
C14 C4 C5 C6 0.1(5) . .
C3 C4 C5 C3 0.2(5) . 2_666
C14 C4 C5 C3 179.6(3) . 2_666
C4 C5 C6 C7 -179.3(3) . .
C3 C5 C6 C7 1.1(5) 2_666 .
C5 C6 C7 C1 -0.5(5) . 2_666
C5 C6 C7 C8 178.9(3) . .
C6 C7 C8 C9 -178.1(3) . .
C1 C7 C8 C9 1.3(5) 2_666 .
C6 C7 C8 C13 3.0(6) . .
C1 C7 C8 C13 -177.6(4) 2_666 .
C7 C8 C9 C10 -1.4(6) . .
C13 C8 C9 C10 177.5(4) . .
C8 C9 C10 C11 0.4(8) . .
C9 C10 C11 C1 0.8(7) . 2_666
C9 C10 C11 C12 -179.4(5) . .
C15 Si1 C16 C17 174.0(6) . .
C18 Si1 C16 C17 -65.5(7) . .
C20 Si1 C16 C17 57.7(7) . .
C15 Si1 C18 C19 55.7(10) . .
C16 Si1 C18 C19 -64.7(10) . .
C20 Si1 C18 C19 170.6(9) . .
C22 C24 C25 C26 176.7(4) . .
C23 C24 C25 C26 -4.9(6) . .
C22 C24 C25 C29 -5.3(6) . 2_766
C23 C24 C25 C29 173.2(4) . 2_766
C28 C27B C26 C29 0.5(12) . .
C28 C27B C26 C25 180.0(5) . .
C24 C25 C26 C29 174.6(3) . .
C29 C25 C26 C29 -3.6(5) 2_766 .
C24 C25 C26 C27B -4.8(9) . .
C29 C25 C26 C27B 177.0(8) 2_766 .
C24 C25 C26 S1B -5.8(5) . .
C29 C25 C26 S1B 176.0(3) 2_766 .
C28 S1B C26 C29 -0.8(4) . .
C28 S1B C26 C25 179.5(3) . .
C26 C27B C28 C27A -0.4(12) . .
C29 C27A C28 C27B 0.2(12) . .
C26 S1B C28 S1A 0.1(5) . .
C29 S1A C28 S1B 0.5(5) . .
C27B C26 C29 C25 -176.6(7) . 2_766
C25 C26 C29 C25 3.9(5) . 2_766
S1B C26 C29 C25 -175.8(3) . 2_766
C27B C26 C29 C27A -0.4(10) . .
C25 C26 C29 C27A -179.8(7) . .
C25 C26 C29 S1A -179.1(3) . .
S1B C26 C29 S1A 1.2(4) . .
C28 C27A C29 C26 0.1(10) . .
C28 C27A C29 C25 175.9(5) . 2_766
C28 S1A C29 C26 -1.0(3) . .
C28 S1A C29 C25 176.0(3) . 2_766
C4S C2S C3S C4S 3.7(15) 2_565 .
C1S C2S C3S C4S -177.4(6) . .
C2S C3S C4S C2S -2.8(12) . 2_565
