#------------------------------------------------------------------------------
#$Date: 2019-09-23 12:50:43 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234087.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_7234087
loop_
_publ_author_name
'Fabian Paulus'
'Benjamin D. Lindner'
'Hilmar Reiss'
'Frank Rominger'
'Andreas Leineweber'
'Yana Vaynzof'
'Henning Sirringhaus'
'Uwe H. F. Bunz'
_publ_section_title
;
 N,N'-Dihydrotetraazapentacenes (DHTA) in thin film transistors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1604
_journal_page_last               1609
_journal_paper_doi               10.1039/C4TC02426E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C40 H50 N4 Si2'
_chemical_formula_weight         643.02
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.068(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.880(6)
_cell_length_b                   15.837(3)
_cell_length_c                   14.074(2)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.44
_cell_volume                     7435(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37357
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0785
_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)+(0.0816P)²+5.5898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                6132
_reflns_number_total             8879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7234087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Si2 Si 0.08910(2) 0.01548(5) 0.12549(5) 0.0306(2) Uani 1 1 d . . .
C1 C 0.32390(7) -0.06559(16) 0.47172(18) 0.0273(6) Uani 1 1 d . . .
C2 C 0.35679(8) -0.06512(17) 0.5196(2) 0.0322(6) Uani 1 1 d . A .
C3 C 0.16462(7) -0.04082(16) 0.25782(18) 0.0271(5) Uani 1 1 d . . .
C4 C 0.13287(8) -0.02633(18) 0.2084(2) 0.0318(6) Uani 1 1 d . . .
C11 C 0.28421(7) -0.06199(16) 0.41688(17) 0.0253(5) Uani 1 1 d . . .
C12 C 0.26711(7) 0.01890(16) 0.39180(17) 0.0242(5) Uani 1 1 d . . .
N13 N 0.28877(6) 0.08769(14) 0.41908(15) 0.0261(5) Uani 1 1 d . . .
C14 C 0.27086(7) 0.16222(17) 0.39797(17) 0.0262(5) Uani 1 1 d . . .
N15 N 0.29250(6) 0.23195(14) 0.42934(15) 0.0289(5) Uani 1 1 d . . .
C16 C 0.27422(8) 0.30495(17) 0.40890(18) 0.0292(6) Uani 1 1 d . . .
C17 C 0.29499(9) 0.38142(18) 0.4408(2) 0.0350(6) Uani 1 1 d . . .
H17 H 0.3215 0.3790 0.4765 0.042 Uiso 1 1 calc R . .
C18 C 0.27711(9) 0.45650(18) 0.4202(2) 0.0375(7) Uani 1 1 d . . .
H18 H 0.2914 0.5067 0.4411 0.045 Uiso 1 1 calc R . .
C19 C 0.23731(9) 0.46250(19) 0.3679(2) 0.0379(7) Uani 1 1 d . . .
H19 H 0.2254 0.5166 0.3547 0.046 Uiso 1 1 calc R . .
C20 C 0.21616(9) 0.39297(18) 0.3366(2) 0.0351(6) Uani 1 1 d . . .
H20 H 0.1896 0.3983 0.3018 0.042 Uiso 1 1 calc R . .
C21 C 0.23353(8) 0.31093(17) 0.35565(18) 0.0286(6) Uani 1 1 d . . .
N22 N 0.21212(6) 0.24360(14) 0.32423(15) 0.0294(5) Uani 1 1 d . . .
C23 C 0.23038(7) 0.16803(17) 0.34543(17) 0.0261(5) Uani 1 1 d . . .
N24 N 0.20905(6) 0.09973(14) 0.31531(15) 0.0270(5) Uani 1 1 d . . .
C25 C 0.22644(7) 0.02458(16) 0.33904(17) 0.0242(5) Uani 1 1 d . . .
C26 C 0.20418(7) -0.05016(17) 0.31232(17) 0.0255(5) Uani 1 1 d . . .
C27 C 0.22120(7) -0.12940(16) 0.33713(17) 0.0248(5) Uani 1 1 d . . .
C28 C 0.19970(8) -0.20544(18) 0.31150(19) 0.0313(6) Uani 1 1 d . . .
H28 H 0.1729 -0.2026 0.2779 0.038 Uiso 1 1 calc R . .
C29 C 0.21665(8) -0.28177(18) 0.3340(2) 0.0349(6) Uani 1 1 d . . .
H29 H 0.2015 -0.3317 0.3169 0.042 Uiso 1 1 calc R . .
C30 C 0.25685(8) -0.28776(18) 0.3829(2) 0.0332(6) Uani 1 1 d . . .
H30 H 0.2686 -0.3417 0.3973 0.040 Uiso 1 1 calc R . .
C31 C 0.27856(8) -0.21739(17) 0.40921(18) 0.0287(6) Uani 1 1 d . . .
H31 H 0.3054 -0.2226 0.4421 0.034 Uiso 1 1 calc R . .
C32 C 0.26189(7) -0.13545(16) 0.38852(17) 0.0248(5) Uani 1 1 d . . .
Si1 Si 0.40760(2) -0.05071(6) 0.58990(6) 0.0370(2) Uani 1 1 d DU . .
C41 C 0.40667(9) -0.0831(2) 0.7174(2) 0.0483(8) Uani 1 1 d DU A .
H41 H 0.4331 -0.0674 0.7569 0.058 Uiso 1 1 calc R . .
C44 C 0.44050(11) -0.1302(3) 0.5355(3) 0.0466(11) Uani 0.824(8) 1 d PDU A 1
H44 H 0.4311 -0.1880 0.5497 0.056 Uiso 0.824(8) 1 calc PR A 1
C47 C 0.42280(11) 0.0595(2) 0.5708(3) 0.0433(11) Uani 0.824(8) 1 d PDU A 1
H47 H 0.4340 0.0602 0.5097 0.052 Uiso 0.824(8) 1 calc PR A 1
C42 C 0.37404(12) -0.0359(3) 0.7594(3) 0.0734(12) Uani 1 1 d DU . .
H42A H 0.3785 0.0251 0.7561 0.110 Uiso 1 1 calc R A .
H42B H 0.3751 -0.0527 0.8268 0.110 Uiso 1 1 calc R . .
H42C H 0.3477 -0.0500 0.7220 0.110 Uiso 1 1 calc R . .
C43 C 0.40159(14) -0.1774(3) 0.7269(4) 0.0834(14) Uani 1 1 d DU . .
H43A H 0.4230 -0.2067 0.7014 0.125 Uiso 1 1 calc R A .
H43B H 0.3755 -0.1945 0.6903 0.125 Uiso 1 1 calc R . .
H43C H 0.4030 -0.1920 0.7950 0.125 Uiso 1 1 calc R . .
C45 C 0.4363(3) -0.1233(7) 0.4305(6) 0.106(4) Uani 0.824(8) 1 d PDU A 1
H45A H 0.4080 -0.1292 0.4012 0.159 Uiso 0.824(8) 1 calc PR A 1
H45B H 0.4520 -0.1680 0.4064 0.159 Uiso 0.824(8) 1 calc PR A 1
H45C H 0.4462 -0.0681 0.4137 0.159 Uiso 0.824(8) 1 calc PR A 1
C46 C 0.4849(2) -0.1223(8) 0.5883(8) 0.097(5) Uani 0.824(8) 1 d PDU A 1
H46A H 0.4860 -0.1272 0.6581 0.146 Uiso 0.824(8) 1 calc PR A 1
H46B H 0.4957 -0.0673 0.5735 0.146 Uiso 0.824(8) 1 calc PR A 1
H46C H 0.5010 -0.1674 0.5664 0.146 Uiso 0.824(8) 1 calc PR A 1
C48 C 0.4571(2) 0.0896(5) 0.6540(8) 0.081(3) Uani 0.824(8) 1 d PDU A 1
H48A H 0.4792 0.0489 0.6616 0.121 Uiso 0.824(8) 1 calc PR A 1
H48B H 0.4466 0.0936 0.7145 0.121 Uiso 0.824(8) 1 calc PR A 1
H48C H 0.4669 0.1451 0.6377 0.121 Uiso 0.824(8) 1 calc PR A 1
C49 C 0.39111(19) 0.1251(3) 0.5614(5) 0.097(3) Uani 0.824(8) 1 d PDU A 1
H49A H 0.3691 0.1093 0.5095 0.146 Uiso 0.824(8) 1 calc PR A 1
H49B H 0.4023 0.1794 0.5462 0.146 Uiso 0.824(8) 1 calc PR A 1
H49C H 0.3810 0.1297 0.6223 0.146 Uiso 0.824(8) 1 calc PR A 1
C44B C 0.4482(4) -0.0803(13) 0.5291(10) 0.038(5) Uiso 0.176(8) 1 d PDU A 2
H44B H 0.4601 -0.0246 0.5161 0.045 Uiso 0.176(8) 1 calc PR A 2
C47B C 0.4109(4) 0.0716(7) 0.6176(12) 0.038(5) Uiso 0.176(8) 1 d PDU A 2
H47B H 0.4015 0.0780 0.6807 0.045 Uiso 0.176(8) 1 calc PR A 2
C45B C 0.4384(7) -0.1204(14) 0.4284(11) 0.024(5) Uiso 0.176(8) 1 d PDU A 2
H45D H 0.4166 -0.0890 0.3889 0.035 Uiso 0.176(8) 1 calc PR A 2
H45E H 0.4302 -0.1792 0.4343 0.035 Uiso 0.176(8) 1 calc PR A 2
H45F H 0.4622 -0.1185 0.3976 0.035 Uiso 0.176(8) 1 calc PR A 2
C46B C 0.4840(7) -0.128(2) 0.584(2) 0.045(10) Uiso 0.176(8) 1 d PDU A 2
H46D H 0.4917 -0.1038 0.6488 0.068 Uiso 0.176(8) 1 calc PR A 2
H46E H 0.5066 -0.1242 0.5494 0.068 Uiso 0.176(8) 1 calc PR A 2
H46F H 0.4767 -0.1877 0.5900 0.068 Uiso 0.176(8) 1 calc PR A 2
C48B C 0.4544(6) 0.099(2) 0.637(3) 0.064(13) Uiso 0.176(8) 1 d PDU A 2
H48D H 0.4692 0.0660 0.6905 0.096 Uiso 0.176(8) 1 calc PR A 2
H48E H 0.4559 0.1594 0.6551 0.096 Uiso 0.176(8) 1 calc PR A 2
H48F H 0.4662 0.0911 0.5794 0.096 Uiso 0.176(8) 1 calc PR A 2
C49B C 0.38334(8) 0.1233(2) 0.5493(2) 0.029(5) Uiso 0.176(8) 1 d PDU A 2
H49D H 0.3561 0.1010 0.5439 0.043 Uiso 0.176(8) 1 calc PR A 2
H49E H 0.3915 0.1217 0.4859 0.043 Uiso 0.176(8) 1 calc PR A 2
H49F H 0.3840 0.1817 0.5724 0.043 Uiso 0.176(8) 1 calc PR A 2
C51 C 0.05449(8) -0.0744(2) 0.0828(2) 0.0393(7) Uani 1 1 d R . .
H51 H 0.0317 -0.0508 0.0354 0.047 Uiso 1 1 calc R . .
C52 C 0.03666(11) -0.1154(3) 0.1637(3) 0.0651(11) Uani 1 1 d . . .
H52A H 0.0234 -0.0723 0.1969 0.098 Uiso 1 1 calc R . .
H52B H 0.0581 -0.1421 0.2098 0.098 Uiso 1 1 calc R . .
H52C H 0.0170 -0.1583 0.1365 0.098 Uiso 1 1 calc R . .
C53 C 0.07505(11) -0.1416(2) 0.0297(3) 0.0617(10) Uani 1 1 d . . .
H53A H 0.0864 -0.1149 -0.0223 0.093 Uiso 1 1 calc R . .
H53B H 0.0554 -0.1843 0.0024 0.093 Uiso 1 1 calc R . .
H53C H 0.0966 -0.1686 0.0752 0.093 Uiso 1 1 calc R . .
C54 C 0.11031(9) 0.0593(2) 0.0209(2) 0.0406(7) Uani 1 1 d . . .
H54 H 0.1268 0.0128 -0.0001 0.049 Uiso 1 1 calc R . .
C55 C 0.07888(11) 0.0811(3) -0.0675(2) 0.0641(11) Uani 1 1 d . . .
H55A H 0.0607 0.0330 -0.0837 0.096 Uiso 1 1 calc R . .
H55B H 0.0923 0.0937 -0.1222 0.096 Uiso 1 1 calc R . .
H55C H 0.0635 0.1305 -0.0533 0.096 Uiso 1 1 calc R . .
C56 C 0.13913(10) 0.1337(2) 0.0467(3) 0.0577(9) Uani 1 1 d . . .
H56A H 0.1593 0.1188 0.1029 0.087 Uiso 1 1 calc R . .
H56B H 0.1241 0.1833 0.0619 0.087 Uiso 1 1 calc R . .
H56C H 0.1524 0.1465 -0.0081 0.087 Uiso 1 1 calc R . .
C57 C 0.06430(9) 0.0937(2) 0.1965(2) 0.0431(7) Uani 1 1 d . . .
H57 H 0.0542 0.0602 0.2475 0.052 Uiso 1 1 calc R . .
C58 C 0.09261(12) 0.1600(3) 0.2502(3) 0.0703(12) Uani 1 1 d . . .
H58A H 0.1158 0.1318 0.2886 0.105 Uiso 1 1 calc R . .
H58B H 0.0784 0.1927 0.2928 0.105 Uiso 1 1 calc R . .
H58C H 0.1017 0.1979 0.2034 0.105 Uiso 1 1 calc R . .
C59 C 0.02767(12) 0.1351(3) 0.1371(3) 0.0744(13) Uani 1 1 d . . .
H59A H 0.0098 0.0915 0.1040 0.112 Uiso 1 1 calc R . .
H59B H 0.0361 0.1729 0.0892 0.112 Uiso 1 1 calc R . .
H59C H 0.0134 0.1677 0.1797 0.112 Uiso 1 1 calc R . .
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'
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
C4 Si2 C51 108.61(13) . .
C4 Si2 C54 104.66(13) . .
C51 Si2 C54 109.44(14) . .
C4 Si2 C57 106.57(13) . .
C51 Si2 C57 110.96(14) . .
C54 Si2 C57 116.15(15) . .
C2 C1 C11 177.0(3) . .
C1 C2 Si1 173.1(3) . .
C4 C3 C26 173.7(3) . .
C3 C4 Si2 168.3(3) . .
C32 C11 C12 119.9(2) . .
C32 C11 C1 121.9(2) . .
C12 C11 C1 118.2(2) . .
N13 C12 C11 119.0(2) . .
N13 C12 C25 121.6(2) . .
C11 C12 C25 119.5(2) . .
C12 N13 C14 116.9(2) . .
N13 C14 N15 116.6(2) . .
N13 C14 C23 121.6(2) . .
N15 C14 C23 121.7(2) . .
C16 N15 C14 115.9(2) . .
N15 C16 C17 119.1(2) . .
N15 C16 C21 122.5(2) . .
C17 C16 C21 118.4(2) . .
C18 C17 C16 120.2(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 121.5(3) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C20 C19 C18 121.1(3) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 120.2(3) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
N22 C21 C20 119.1(2) . .
N22 C21 C16 122.4(2) . .
C20 C21 C16 118.5(2) . .
C21 N22 C23 115.8(2) . .
N24 C23 N22 116.5(2) . .
N24 C23 C14 121.8(2) . .
N22 C23 C14 121.7(2) . .
C23 N24 C25 116.8(2) . .
N24 C25 C26 118.9(2) . .
N24 C25 C12 121.2(2) . .
C26 C25 C12 119.8(2) . .
C27 C26 C25 120.4(2) . .
C27 C26 C3 122.2(2) . .
C25 C26 C3 117.4(2) . .
C26 C27 C28 121.7(2) . .
C26 C27 C32 120.0(2) . .
C28 C27 C32 118.2(2) . .
C29 C28 C27 121.4(2) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 120.4(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 120.6(3) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 121.2(2) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C11 C32 C31 121.4(2) . .
C11 C32 C27 120.4(2) . .
C31 C32 C27 118.2(2) . .
C44B Si1 C2 115.6(5) . .
C44B Si1 C47 85.5(7) . .
C2 Si1 C47 107.21(15) . .
C44B Si1 C41 121.7(5) . .
C2 Si1 C41 108.07(13) . .
C47 Si1 C41 116.65(18) . .
C44B Si1 C44 25.8(6) . .
C2 Si1 C44 104.87(16) . .
C47 Si1 C44 111.30(19) . .
C41 Si1 C44 108.06(17) . .
C44B Si1 C47B 109.1(7) . .
C2 Si1 C47B 104.1(4) . .
C47 Si1 C47B 25.5(5) . .
C41 Si1 C47B 95.1(5) . .
C44 Si1 C47B 134.6(5) . .
C43 C41 C42 110.2(3) . .
C43 C41 Si1 112.1(3) . .
C42 C41 Si1 111.7(2) . .
C43 C41 H41 107.5 . .
C42 C41 H41 107.5 . .
Si1 C41 H41 107.5 . .
C45 C44 C46 112.9(6) . .
C45 C44 Si1 113.1(5) . .
C46 C44 Si1 109.5(5) . .
C45 C44 H44 107.0 . .
C46 C44 H44 107.0 . .
Si1 C44 H44 107.0 . .
C49 C47 C48 106.5(5) . .
C49 C47 Si1 117.2(3) . .
C48 C47 Si1 111.5(4) . .
C49 C47 H47 107.1 . .
C48 C47 H47 107.1 . .
Si1 C47 H47 107.1 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46B C44B C45B 106.8(15) . .
C46B C44B Si1 119.6(15) . .
C45B C44B Si1 119.0(12) . .
C46B C44B H44B 102.9 . .
C45B C44B H44B 102.9 . .
Si1 C44B H44B 102.9 . .
C49B C47B C48B 116.4(17) . .
C49B C47B Si1 114.2(8) . .
C48B C47B Si1 110.0(15) . .
C49B C47B H47B 105.0 . .
C48B C47B H47B 105.0 . .
Si1 C47B H47B 105.0 . .
C44B C45B H45D 109.5 . .
C44B C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
C44B C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
C44B C46B H46D 109.5 . .
C44B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C44B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C47B C48B H48D 109.5 . .
C47B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C47B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C47B C49B H49D 109.5 . .
C47B C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
C47B C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
C52 C51 C53 109.9(3) . .
C52 C51 Si2 113.1(2) . .
C53 C51 Si2 111.8(2) . .
C52 C51 H51 107.3 . .
C53 C51 H51 107.3 . .
Si2 C51 H51 107.3 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C56 110.1(3) . .
C55 C54 Si2 114.4(2) . .
C56 C54 Si2 114.4(2) . .
C55 C54 H54 105.7 . .
C56 C54 H54 105.7 . .
Si2 C54 H54 105.7 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C59 C57 C58 110.9(3) . .
C59 C57 Si2 112.9(2) . .
C58 C57 Si2 114.5(2) . .
C59 C57 H57 105.9 . .
C58 C57 H57 105.9 . .
Si2 C57 H57 105.9 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si2 C4 1.842(3) .
Si2 C51 1.875(3) .
Si2 C54 1.880(3) .
Si2 C57 1.880(3) .
C1 C2 1.197(3) .
C1 C11 1.430(3) .
C2 Si1 1.844(3) .
C3 C4 1.197(3) .
C3 C26 1.431(3) .
C11 C32 1.407(4) .
C11 C12 1.425(4) .
C12 N13 1.332(3) .
C12 C25 1.449(3) .
N13 C14 1.337(3) .
C14 N15 1.356(3) .
C14 C23 1.443(3) .
N15 C16 1.319(3) .
C16 C17 1.433(4) .
C16 C21 1.452(4) .
C17 C18 1.343(4) .
C17 H17 0.9500 .
C18 C19 1.422(4) .
C18 H18 0.9500 .
C19 C20 1.345(4) .
C19 H19 0.9500 .
C20 C21 1.432(4) .
C20 H20 0.9500 .
C21 N22 1.322(3) .
N22 C23 1.356(3) .
C23 N24 1.329(3) .
N24 C25 1.344(3) .
C25 C26 1.418(4) .
C26 C27 1.400(4) .
C27 C28 1.421(4) .
C27 C32 1.444(3) .
C28 C29 1.352(4) .
C28 H28 0.9500 .
C29 C30 1.418(4) .
C29 H29 0.9500 .
C30 C31 1.351(4) .
C30 H30 0.9500 .
C31 C32 1.425(4) .
C31 H31 0.9500 .
Si1 C44B 1.805(11) .
Si1 C47 1.852(4) .
Si1 C41 1.872(3) .
Si1 C44 1.927(4) .
Si1 C47B 1.975(12) .
C41 C43 1.512(5) .
C41 C42 1.535(5) .
C41 H41 1.0000 .
C44 C45 1.463(8) .
C44 C46 1.562(7) .
C44 H44 1.0000 .
C47 C49 1.483(6) .
C47 C48 1.573(7) .
C47 H47 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C44B C46B 1.522(14) .
C44B C45B 1.536(13) .
C44B H44B 1.0000 .
C47B C49B 1.468(11) .
C47B C48B 1.516(14) .
C47B H47B 1.0000 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
C51 C52 1.524(5) .
C51 C53 1.536(5) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.529(4) .
C54 C56 1.532(5) .
C54 H54 1.0000 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C59 1.519(4) .
C57 C58 1.529(5) .
C57 H57 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C11 C1 C2 Si1 -42(7) . . . .
C26 C3 C4 Si2 -5(4) . . . .
C51 Si2 C4 C3 156.9(12) . . . .
C54 Si2 C4 C3 40.1(13) . . . .
C57 Si2 C4 C3 -83.5(13) . . . .
C2 C1 C11 C32 -149(5) . . . .
C2 C1 C11 C12 31(6) . . . .
C32 C11 C12 N13 -179.8(2) . . . .
C1 C11 C12 N13 0.9(4) . . . .
C32 C11 C12 C25 1.4(4) . . . .
C1 C11 C12 C25 -177.9(2) . . . .
C11 C12 N13 C14 -176.9(2) . . . .
C25 C12 N13 C14 1.9(3) . . . .
C12 N13 C14 N15 177.4(2) . . . .
C12 N13 C14 C23 -1.9(4) . . . .
N13 C14 N15 C16 -179.2(2) . . . .
C23 C14 N15 C16 0.1(4) . . . .
C14 N15 C16 C17 179.2(2) . . . .
C14 N15 C16 C21 -0.3(4) . . . .
N15 C16 C17 C18 179.5(3) . . . .
C21 C16 C17 C18 -0.9(4) . . . .
C16 C17 C18 C19 0.8(4) . . . .
C17 C18 C19 C20 -0.3(4) . . . .
C18 C19 C20 C21 0.0(4) . . . .
C19 C20 C21 N22 180.0(3) . . . .
C19 C20 C21 C16 -0.1(4) . . . .
N15 C16 C21 N22 0.1(4) . . . .
C17 C16 C21 N22 -179.5(2) . . . .
N15 C16 C21 C20 -179.9(2) . . . .
C17 C16 C21 C20 0.6(4) . . . .
C20 C21 N22 C23 -179.6(2) . . . .
C16 C21 N22 C23 0.5(4) . . . .
C21 N22 C23 N24 179.2(2) . . . .
C21 N22 C23 C14 -0.8(4) . . . .
N13 C14 C23 N24 -0.2(4) . . . .
N15 C14 C23 N24 -179.5(2) . . . .
N13 C14 C23 N22 179.8(2) . . . .
N15 C14 C23 N22 0.5(4) . . . .
N22 C23 N24 C25 -177.7(2) . . . .
C14 C23 N24 C25 2.3(4) . . . .
C23 N24 C25 C26 177.2(2) . . . .
C23 N24 C25 C12 -2.3(3) . . . .
N13 C12 C25 N24 0.2(4) . . . .
C11 C12 C25 N24 179.0(2) . . . .
N13 C12 C25 C26 -179.2(2) . . . .
C11 C12 C25 C26 -0.4(4) . . . .
N24 C25 C26 C27 -179.1(2) . . . .
C12 C25 C26 C27 0.4(4) . . . .
N24 C25 C26 C3 2.4(3) . . . .
C12 C25 C26 C3 -178.2(2) . . . .
C4 C3 C26 C27 -146(3) . . . .
C4 C3 C26 C25 32(3) . . . .
C25 C26 C27 C28 180.0(2) . . . .
C3 C26 C27 C28 -1.6(4) . . . .
C25 C26 C27 C32 -1.2(4) . . . .
C3 C26 C27 C32 177.2(2) . . . .
C26 C27 C28 C29 178.6(3) . . . .
C32 C27 C28 C29 -0.2(4) . . . .
C27 C28 C29 C30 -0.9(4) . . . .
C28 C29 C30 C31 1.1(4) . . . .
C29 C30 C31 C32 -0.2(4) . . . .
C12 C11 C32 C31 177.6(2) . . . .
C1 C11 C32 C31 -3.1(4) . . . .
C12 C11 C32 C27 -2.2(4) . . . .
C1 C11 C32 C27 177.1(2) . . . .
C30 C31 C32 C11 179.2(2) . . . .
C30 C31 C32 C27 -1.0(4) . . . .
C26 C27 C32 C11 2.2(4) . . . .
C28 C27 C32 C11 -179.0(2) . . . .
C26 C27 C32 C31 -177.7(2) . . . .
C28 C27 C32 C31 1.1(3) . . . .
C1 C2 Si1 C44B -98(2) . . . .
C1 C2 Si1 C47 -5(2) . . . .
C1 C2 Si1 C41 122(2) . . . .
C1 C2 Si1 C44 -123(2) . . . .
C1 C2 Si1 C47B 21(2) . . . .
C44B Si1 C41 C43 -67.3(8) . . . .
C2 Si1 C41 C43 70.0(3) . . . .
C47 Si1 C41 C43 -169.2(3) . . . .
C44 Si1 C41 C43 -43.0(3) . . . .
C47B Si1 C41 C43 176.6(5) . . . .
C44B Si1 C41 C42 168.4(8) . . . .
C2 Si1 C41 C42 -54.3(3) . . . .
C47 Si1 C41 C42 66.5(3) . . . .
C44 Si1 C41 C42 -167.2(3) . . . .
C47B Si1 C41 C42 52.3(5) . . . .
C44B Si1 C44 C45 -66.6(13) . . . .
C2 Si1 C44 C45 51.8(6) . . . .
C47 Si1 C44 C45 -63.8(6) . . . .
C41 Si1 C44 C45 166.9(5) . . . .
C47B Si1 C44 C45 -76.2(8) . . . .
C44B Si1 C44 C46 60.2(13) . . . .
C2 Si1 C44 C46 178.7(5) . . . .
C47 Si1 C44 C46 63.1(6) . . . .
C41 Si1 C44 C46 -66.2(6) . . . .
C47B Si1 C44 C46 50.7(8) . . . .
C44B Si1 C47 C49 151.1(6) . . . .
C2 Si1 C47 C49 35.7(5) . . . .
C41 Si1 C47 C49 -85.6(4) . . . .
C44 Si1 C47 C49 149.8(4) . . . .
C47B Si1 C47 C49 -51.0(9) . . . .
C44B Si1 C47 C48 -86.0(7) . . . .
C2 Si1 C47 C48 158.7(5) . . . .
C41 Si1 C47 C48 37.4(6) . . . .
C44 Si1 C47 C48 -87.2(5) . . . .
C47B Si1 C47 C48 72.0(11) . . . .
C2 Si1 C44B C46B -138.1(18) . . . .
C47 Si1 C44B C46B 115(2) . . . .
C41 Si1 C44B C46B -4(2) . . . .
C44 Si1 C44B C46B -68(2) . . . .
C47B Si1 C44B C46B 105(2) . . . .
C2 Si1 C44B C45B -4.2(17) . . . .
C47 Si1 C44B C45B -111.1(15) . . . .
C41 Si1 C44B C45B 130.2(13) . . . .
C44 Si1 C44B C45B 66.2(16) . . . .
C47B Si1 C44B C45B -120.9(15) . . . .
C44B Si1 C47B C49B 100.1(12) . . . .
C2 Si1 C47B C49B -23.7(12) . . . .
C47 Si1 C47B C49B 76.8(12) . . . .
C41 Si1 C47B C49B -133.8(11) . . . .
C44 Si1 C47B C49B 104.5(10) . . . .
C44B Si1 C47B C48B -33(2) . . . .
C2 Si1 C47B C48B -157(2) . . . .
C47 Si1 C47B C48B -56(2) . . . .
C41 Si1 C47B C48B 93(2) . . . .
C44 Si1 C47B C48B -28(2) . . . .
C4 Si2 C51 C52 64.8(3) . . . .
C54 Si2 C51 C52 178.5(2) . . . .
C57 Si2 C51 C52 -52.0(3) . . . .
C4 Si2 C51 C53 -59.8(3) . . . .
C54 Si2 C51 C53 53.9(3) . . . .
C57 Si2 C51 C53 -176.6(2) . . . .
C4 Si2 C54 C55 167.7(3) . . . .
C51 Si2 C54 C55 51.5(3) . . . .
C57 Si2 C54 C55 -75.1(3) . . . .
C4 Si2 C54 C56 -63.9(3) . . . .
C51 Si2 C54 C56 179.9(2) . . . .
C57 Si2 C54 C56 53.3(3) . . . .
C4 Si2 C57 C59 179.1(3) . . . .
C51 Si2 C57 C59 -62.8(3) . . . .
C54 Si2 C57 C59 63.0(3) . . . .
C4 Si2 C57 C58 50.9(3) . . . .
C51 Si2 C57 C58 169.0(3) . . . .
C54 Si2 C57 C58 -65.2(3) . . . .
