#------------------------------------------------------------------------------
#$Date: 2019-09-26 10:14:58 +0200 (jue 26 de sep de 2019) $
#$Revision: 218871 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/41/7234188.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_7234188
loop_
_publ_author_name
'Ke Liu'
'Cheng-Li Song'
'Ye-Cheng Zhou'
'Xing-Yu Zhou'
'Xiao-Jun Pan'
'Lu-Ya Cao'
'Cheng Zhang'
'Yu Liu'
'Xiong Gong'
'Hao-Li Zhang'
_publ_section_title
;
 Tuning the ambipolar charge transport properties of N-heteropentacenes by
 their frontier molecular orbital energy levels
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4188
_journal_page_last               4196
_journal_paper_doi               10.1039/C4TC02859G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C42 H48 Cl4 N2 Si2'
_chemical_formula_weight         778.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.800(17)
_cell_angle_beta                 90.499(17)
_cell_angle_gamma                90.132(15)
_cell_formula_units_Z            2
_cell_length_a                   7.925(3)
_cell_length_b                   15.284(6)
_cell_length_c                   17.503(6)
_cell_measurement_reflns_used    381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      2.57
_cell_volume                     2089.0(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5181
_diffrn_reflns_theta_full        18.17
_diffrn_reflns_theta_max         18.17
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.095(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1380
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3565
_refine_ls_wR_factor_ref         0.3891
_reflns_number_gt                1727
_reflns_number_total             2908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4188.cif
_cod_data_source_block           p11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' 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.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        2088.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234188
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
C1 C 0.2257(11) 0.4380(5) 1.0728(5) 0.066(6) Uani 1 1 d G . .
C2 C 0.1395(11) 0.3611(5) 1.0405(6) 0.077(7) Uani 1 1 d GU . .
C3 C 0.0927(10) 0.3473(5) 0.9627(6) 0.068(6) Uani 1 1 d GU . .
C4 C 0.1321(11) 0.4104(5) 0.9171(5) 0.056(6) Uani 1 1 d GU . .
C5 C 0.2182(8) 0.4874(5) 0.9493(4) 0.053(5) Uani 1 1 d GU . .
C20 C 0.2650(8) 0.5012(5) 1.0272(4) 0.062(6) Uani 1 1 d GU . .
C7 C 0.3546(7) 0.6346(4) 0.9490(4) 0.065(6) Uani 1 1 d G . .
C8 C 0.3988(9) 0.6973(5) 0.9037(4) 0.073(7) Uani 1 1 d G . .
C9 C 0.4862(7) 0.7736(4) 0.9366(4) 0.063(6) Uani 1 1 d G . .
C16 C 0.5295(7) 0.7872(4) 1.0148(4) 0.053(5) Uani 1 1 d G . .
C17 C 0.4853(9) 0.7245(5) 1.0602(4) 0.063(6) Uani 1 1 d G . .
C18 C 0.3979(7) 0.6482(5) 1.0273(4) 0.068(6) Uani 1 1 d GU . .
C11 C 0.6332(9) 0.9049(5) 0.9320(5) 0.070(6) Uani 1 1 d GU . .
N1 N 0.6822(11) 0.9621(5) 0.8823(5) 0.108(8) Uani 1 1 d G . .
C12 C 0.7732(11) 1.0387(5) 0.9110(6) 0.113(11) Uani 1 1 d G . .
H12 H 0.8060 1.0769 0.8777 0.136 Uiso 1 1 calc R . .
C13 C 0.8151(10) 1.0582(5) 0.9893(6) 0.123(11) Uani 1 1 d G . .
H13 H 0.8760 1.1094 1.0085 0.148 Uiso 1 1 calc R . .
N2 N 0.7661(11) 1.0010(5) 1.0390(6) 0.096(7) Uani 1 1 d G . .
C14 C 0.6751(9) 0.9244(5) 1.0103(5) 0.068(6) Uani 1 1 d G . .
Cl4 Cl 0.0779(8) 0.3979(4) 0.8214(3) 0.093(2) Uani 1 1 d . . .
Cl1 Cl 0.2773(8) 0.4448(4) 1.1709(3) 0.091(2) Uani 1 1 d . . .
Si1 Si 0.2071(8) 0.7182(4) 0.6647(3) 0.077(2) Uani 1 1 d . . .
Cl3 Cl -0.0115(8) 0.2536(4) 0.9174(4) 0.100(3) Uani 1 1 d . . .
Si2 Si 0.5417(9) 0.7865(4) 1.3174(3) 0.087(3) Uani 1 1 d . . .
Cl2 Cl 0.0767(8) 0.2789(4) 1.0928(4) 0.101(3) Uani 1 1 d . . .
C6 C 0.262(2) 0.5525(16) 0.9086(10) 0.070(6) Uani 1 1 d . . .
H6 H 0.2360 0.5464 0.8560 0.083 Uiso 1 1 calc R . .
C21 C 0.342(3) 0.6963(12) 0.8212(16) 0.063(6) Uani 1 1 d . . .
C19 C 0.351(2) 0.5759(15) 1.0635(10) 0.065(6) Uani 1 1 d . . .
H19 H 0.3795 0.5789 1.1155 0.077 Uiso 1 1 calc R . .
C32 C 0.509(3) 0.7417(12) 1.1470(16) 0.066(7) Uani 1 1 d . . .
C29 C 0.378(4) 0.7131(19) 0.5955(15) 0.118(9) Uani 1 1 d . . .
H29 H 0.3338 0.7294 0.5474 0.142 Uiso 1 1 calc R . .
C33 C 0.524(3) 0.7560(14) 1.2120(13) 0.074(7) Uani 1 1 d . . .
C40 C 0.395(4) 0.883(2) 1.3417(18) 0.160(13) Uani 1 1 d . . .
H40 H 0.2917 0.8505 1.3245 0.191 Uiso 1 1 calc R . .
C26 C 0.125(4) 0.8367(17) 0.6814(16) 0.119(9) Uani 1 1 d D . .
H26 H 0.2265 0.8729 0.6948 0.143 Uiso 1 1 calc R . .
C22 C 0.288(3) 0.6919(13) 0.7551(15) 0.077(7) Uani 1 1 d . . .
C41 C 0.384(6) 0.945(3) 1.287(2) 0.29(3) Uani 1 1 d . . .
H41A H 0.3726 1.0045 1.3142 0.441 Uiso 1 1 calc R . .
H41B H 0.2876 0.9301 1.2532 0.441 Uiso 1 1 calc R . .
H41C H 0.4844 0.9408 1.2558 0.441 Uiso 1 1 calc R . .
C10 C 0.536(2) 0.8382(14) 0.8929(12) 0.070(6) Uani 1 1 d . . .
H10 H 0.5058 0.8354 0.8411 0.084 Uiso 1 1 calc R . .
C15 C 0.622(3) 0.8611(14) 1.0509(12) 0.071(6) Uani 1 1 d . . .
H15 H 0.6479 0.8671 1.1035 0.085 Uiso 1 1 calc R . .
C27 C 0.058(5) 0.868(2) 0.6121(17) 0.172(14) Uani 1 1 d . . .
H27A H -0.0092 0.8219 0.5821 0.258 Uiso 1 1 calc R . .
H27B H 0.1496 0.8831 0.5814 0.258 Uiso 1 1 calc R . .
H27C H -0.0111 0.9195 0.6278 0.258 Uiso 1 1 calc R . .
C28 C 0.020(5) 0.8570(19) 0.7514(16) 0.185(17) Uani 1 1 d D . .
H28A H -0.0335 0.9135 0.7526 0.278 Uiso 1 1 calc R . .
H28B H 0.0900 0.8590 0.7967 0.278 Uiso 1 1 calc R . .
H28C H -0.0645 0.8118 0.7504 0.278 Uiso 1 1 calc R . .
C31 C 0.522(4) 0.782(3) 0.629(2) 0.198(16) Uani 1 1 d . . .
H31A H 0.5909 0.7576 0.6657 0.297 Uiso 1 1 calc R . .
H31B H 0.4718 0.8363 0.6547 0.297 Uiso 1 1 calc R . .
H31C H 0.5916 0.7947 0.5875 0.297 Uiso 1 1 calc R . .
C42 C 0.345(4) 0.910(2) 1.4234(17) 0.161(12) Uani 1 1 d . . .
H42A H 0.4379 0.9387 1.4531 0.242 Uiso 1 1 calc R . .
H42B H 0.3116 0.8584 1.4441 0.242 Uiso 1 1 calc R . .
H42C H 0.2514 0.9505 1.4261 0.242 Uiso 1 1 calc R . .
C30 C 0.460(4) 0.619(2) 0.5759(19) 0.198(16) Uani 1 1 d . . .
H30A H 0.5683 0.6245 0.5525 0.296 Uiso 1 1 calc R . .
H30B H 0.3886 0.5810 0.5405 0.296 Uiso 1 1 calc R . .
H30C H 0.4748 0.5951 0.6226 0.296 Uiso 1 1 calc R . .
C25 C -0.013(4) 0.6274(19) 0.5434(16) 0.162(13) Uani 1 1 d . . .
H25A H 0.0514 0.5832 0.5105 0.243 Uiso 1 1 calc R . .
H25B H 0.0034 0.6841 0.5278 0.243 Uiso 1 1 calc R . .
H25C H -0.1305 0.6117 0.5390 0.243 Uiso 1 1 calc R . .
C23 C 0.041(4) 0.632(3) 0.621(2) 0.173(14) Uani 1 1 d D . .
H23 H -0.0545 0.6689 0.6415 0.207 Uiso 1 1 calc R . .
C24 C 0.002(6) 0.560(3) 0.667(2) 0.24(2) Uani 1 1 d D . .
H24A H -0.1132 0.5418 0.6586 0.365 Uiso 1 1 calc R . .
H24B H 0.0201 0.5830 0.7213 0.365 Uiso 1 1 calc R . .
H24C H 0.0752 0.5106 0.6515 0.365 Uiso 1 1 calc R . .
C37 C 0.762(4) 0.815(2) 1.3390(15) 0.144(12) Uani 1 1 d . . .
H37 H 0.8208 0.7584 1.3241 0.173 Uiso 1 1 calc R . .
C38 C 0.848(4) 0.874(3) 1.2958(18) 0.185(17) Uani 1 1 d . . .
H38A H 0.7780 0.9244 1.2932 0.277 Uiso 1 1 calc R . .
H38B H 0.8690 0.8429 1.2442 0.277 Uiso 1 1 calc R . .
H38C H 0.9525 0.8927 1.3210 0.277 Uiso 1 1 calc R . .
C39 C 0.803(5) 0.841(2) 1.4286(16) 0.195(16) Uani 1 1 d . . .
H39A H 0.8791 0.7986 1.4442 0.293 Uiso 1 1 calc R . .
H39B H 0.7008 0.8425 1.4575 0.293 Uiso 1 1 calc R . .
H39C H 0.8553 0.8991 1.4385 0.293 Uiso 1 1 calc R . .
C34 C 0.476(6) 0.692(2) 1.3597(16) 0.151(15) Uani 1 1 d . . .
H34 H 0.4863 0.7096 1.4160 0.182 Uiso 1 1 calc R . .
C35 C 0.318(6) 0.661(2) 1.345(2) 0.20(2) Uani 1 1 d . . .
H35A H 0.3003 0.6448 1.2905 0.305 Uiso 1 1 calc R . .
H35B H 0.2388 0.7065 1.3659 0.305 Uiso 1 1 calc R . .
H35C H 0.3009 0.6101 1.3698 0.305 Uiso 1 1 calc R . .
C36 C 0.579(6) 0.609(2) 1.3383(18) 0.22(2) Uani 1 1 d . . .
H36A H 0.5671 0.5725 1.3772 0.330 Uiso 1 1 calc R . .
H36B H 0.6959 0.6253 1.3348 0.330 Uiso 1 1 calc R . .
H36C H 0.5413 0.5773 1.2891 0.330 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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C20 120.0 . .
C2 C1 Cl1 114.4(3) . .
C20 C1 Cl1 125.6(3) . .
C3 C2 C1 120.0 . .
C3 C2 Cl2 115.8(5) . .
C1 C2 Cl2 124.1(5) . .
C2 C3 C4 120.0 . .
C2 C3 Cl3 123.3(5) . .
C4 C3 Cl3 116.7(5) . .
C3 C4 C5 120.0 . .
C3 C4 Cl4 122.4(3) . .
C5 C4 Cl4 117.6(3) . .
C6 C5 C20 116.3(9) . .
C6 C5 C4 123.7(9) . .
C20 C5 C4 120.0 . .
C19 C20 C5 123.5(8) . .
C19 C20 C1 116.5(8) . .
C5 C20 C1 120.0 . .
C8 C7 C18 120.0 . .
C8 C7 C6 116.8(7) . .
C18 C7 C6 123.2(7) . .
C7 C8 C9 120.0 . .
C7 C8 C21 125.3(7) . .
C9 C8 C21 114.3(7) . .
C8 C9 C16 120.0 . .
C8 C9 C10 122.2(8) . .
C16 C9 C10 117.8(8) . .
C17 C16 C9 120.0 . .
C17 C16 C15 117.1(8) . .
C9 C16 C15 122.8(8) . .
C18 C17 C16 120.0 . .
C18 C17 C32 117.6(8) . .
C16 C17 C32 121.9(8) . .
C17 C18 C7 120.0 . .
C17 C18 C19 127.5(8) . .
C7 C18 C19 112.4(8) . .
C10 C11 C14 129.9(10) . .
C10 C11 N1 109.9(10) . .
C14 C11 N1 120.0 . .
C12 N1 C11 120.0 . .
C13 C12 N1 120.0 . .
C13 C12 H12 120.0 . .
N1 C12 H12 120.0 . .
C12 C13 N2 120.0 . .
C12 C13 H13 120.0 . .
N2 C13 H13 120.0 . .
C13 N2 C14 120.0 . .
C15 C14 C11 113.0(10) . .
C15 C14 N2 126.9(10) . .
C11 C14 N2 120.0 . .
C22 Si1 C29 109.2(12) . .
C22 Si1 C26 109.5(11) . .
C29 Si1 C26 107.1(13) . .
C22 Si1 C23 110.5(14) . .
C29 Si1 C23 107.1(15) . .
C26 Si1 C23 113.3(16) . .
C34 Si2 C37 111.9(19) . .
C34 Si2 C33 107.9(11) . .
C37 Si2 C33 106.6(11) . .
C34 Si2 C40 112.4(19) . .
C37 Si2 C40 113.3(15) . .
C33 Si2 C40 104.0(12) . .
C5 C6 C7 119.9(13) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C22 C21 C8 176.0(19) . .
C20 C19 C18 124.7(14) . .
C20 C19 H19 117.6 . .
C18 C19 H19 117.6 . .
C33 C32 C17 178(2) . .
C30 C29 C31 108(3) . .
C30 C29 Si1 113(2) . .
C31 C29 Si1 109.8(19) . .
C30 C29 H29 108.6 . .
C31 C29 H29 108.6 . .
Si1 C29 H29 108.6 . .
C32 C33 Si2 176(2) . .
C41 C40 C42 121(3) . .
C41 C40 Si2 117(3) . .
C42 C40 Si2 118(2) . .
C41 C40 H40 96.0 . .
C42 C40 H40 96.0 . .
Si2 C40 H40 96.0 . .
C27 C26 C28 115(3) . .
C27 C26 Si1 115.5(19) . .
C28 C26 Si1 112.7(19) . .
C27 C26 H26 103.8 . .
C28 C26 H26 103.8 . .
Si1 C26 H26 103.8 . .
C21 C22 Si1 164.2(19) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C11 C10 C9 115.0(15) . .
C11 C10 H10 122.5 . .
C9 C10 H10 122.5 . .
C14 C15 C16 121.1(16) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C25 C23 C24 123(3) . .
C25 C23 Si1 120(3) . .
C24 C23 Si1 116(2) . .
C25 C23 H23 93.7 . .
C24 C23 H23 93.7 . .
Si1 C23 H23 93.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C38 C37 C39 111(3) . .
C38 C37 Si2 120(2) . .
C39 C37 Si2 114(2) . .
C38 C37 H37 103.5 . .
C39 C37 H37 103.5 . .
Si2 C37 H37 103.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C35 C34 C36 102(3) . .
C35 C34 Si2 118(3) . .
C36 C34 Si2 116(3) . .
C35 C34 H34 106.6 . .
C36 C34 H34 106.6 . .
Si2 C34 H34 106.6 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C20 1.3900 .
C1 Cl1 1.748(11) .
C2 C3 1.3900 .
C2 Cl2 1.749(10) .
C3 C4 1.3900 .
C3 Cl3 1.719(9) .
C4 C5 1.3900 .
C4 Cl4 1.704(11) .
C5 C6 1.37(2) .
C5 C20 1.3900 .
C20 C19 1.38(2) .
C7 C8 1.3900 .
C7 C18 1.3900 .
C7 C6 1.51(2) .
C8 C9 1.3900 .
C8 C21 1.50(3) .
C9 C16 1.3900 .
C9 C10 1.41(2) .
C16 C17 1.3900 .
C16 C15 1.40(2) .
C17 C18 1.3900 .
C17 C32 1.51(3) .
C18 C19 1.42(2) .
C11 C10 1.36(2) .
C11 C14 1.3900 .
C11 N1 1.3900 .
N1 C12 1.3900 .
C12 C13 1.3899 .
C12 H12 0.9300 .
C13 N2 1.3900 .
C13 H13 0.9300 .
N2 C14 1.3901 .
C14 C15 1.36(2) .
Si1 C22 1.81(3) .
Si1 C29 1.82(2) .
Si1 C26 1.90(3) .
Si1 C23 1.92(3) .
Si2 C34 1.81(3) .
Si2 C37 1.82(3) .
Si2 C33 1.83(2) .
Si2 C40 1.88(3) .
C6 H6 0.9300 .
C21 C22 1.22(3) .
C19 H19 0.9300 .
C32 C33 1.13(2) .
C29 C30 1.56(3) .
C29 C31 1.60(4) .
C29 H29 0.9800 .
C40 C41 1.46(4) .
C40 C42 1.48(3) .
C40 H40 0.9800 .
C26 C27 1.47(3) .
C26 C28 1.475(18) .
C26 H26 0.9800 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C10 H10 0.9300 .
C15 H15 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C25 C23 1.40(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C23 C24 1.504(19) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C37 C38 1.44(4) .
C37 C39 1.58(3) .
C37 H37 0.9800 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C34 C35 1.34(5) .
C34 C36 1.50(4) .
C34 H34 0.9800 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C20 C1 C2 C3 0.0 . . . .
Cl1 C1 C2 C3 -179.4(6) . . . .
C20 C1 C2 Cl2 -177.7(5) . . . .
Cl1 C1 C2 Cl2 3.0(4) . . . .
C1 C2 C3 C4 0.0 . . . .
Cl2 C2 C3 C4 177.9(5) . . . .
C1 C2 C3 Cl3 179.1(5) . . . .
Cl2 C2 C3 Cl3 -3.0(6) . . . .
C2 C3 C4 C5 0.0 . . . .
Cl3 C3 C4 C5 -179.2(5) . . . .
C2 C3 C4 Cl4 -179.8(6) . . . .
Cl3 C3 C4 Cl4 1.1(4) . . . .
C3 C4 C5 C6 179.7(10) . . . .
Cl4 C4 C5 C6 -0.5(9) . . . .
C3 C4 C5 C20 0.0 . . . .
Cl4 C4 C5 C20 179.8(6) . . . .
C6 C5 C20 C19 0.3(13) . . . .
C4 C5 C20 C19 -179.9(9) . . . .
C6 C5 C20 C1 -179.7(9) . . . .
C4 C5 C20 C1 0.0 . . . .
C2 C1 C20 C19 180.0(8) . . . .
Cl1 C1 C20 C19 -0.8(8) . . . .
C2 C1 C20 C5 0.0 . . . .
Cl1 C1 C20 C5 179.3(6) . . . .
C18 C7 C8 C9 0.0 . . . .
C6 C7 C8 C9 -178.9(8) . . . .
C18 C7 C8 C21 -172.1(11) . . . .
C6 C7 C8 C21 9.0(12) . . . .
C7 C8 C9 C16 0.0 . . . .
C21 C8 C9 C16 173.0(10) . . . .
C7 C8 C9 C10 178.8(10) . . . .
C21 C8 C9 C10 -8.2(12) . . . .
C8 C9 C16 C17 0.0 . . . .
C10 C9 C16 C17 -178.9(9) . . . .
C8 C9 C16 C15 177.9(10) . . . .
C10 C9 C16 C15 -1.0(14) . . . .
C9 C16 C17 C18 0.0 . . . .
C15 C16 C17 C18 -178.0(10) . . . .
C9 C16 C17 C32 -171.8(10) . . . .
C15 C16 C17 C32 10.2(12) . . . .
C16 C17 C18 C7 0.0 . . . .
C32 C17 C18 C7 172.2(10) . . . .
C16 C17 C18 C19 176.5(9) . . . .
C32 C17 C18 C19 -11.4(12) . . . .
C8 C7 C18 C17 0.0 . . . .
C6 C7 C18 C17 178.8(9) . . . .
C8 C7 C18 C19 -177.0(8) . . . .
C6 C7 C18 C19 1.8(12) . . . .
C10 C11 N1 C12 175.8(9) . . . .
C14 C11 N1 C12 0.0 . . . .
C11 N1 C12 C13 0.0 . . . .
N1 C12 C13 N2 0.0 . . . .
C12 C13 N2 C14 0.0 . . . .
C10 C11 C14 C15 6.8(15) . . . .
N1 C11 C14 C15 -178.4(10) . . . .
C10 C11 C14 N2 -174.9(11) . . . .
N1 C11 C14 N2 0.0 . . . .
C13 N2 C14 C15 178.1(11) . . . .
C13 N2 C14 C11 0.0 . . . .
C20 C5 C6 C7 -1.0(17) . . . .
C4 C5 C6 C7 179.3(8) . . . .
C8 C7 C6 C5 178.7(10) . . . .
C18 C7 C6 C5 -0.1(18) . . . .
C7 C8 C21 C22 16(31) . . . .
C9 C8 C21 C22 -156(30) . . . .
C5 C20 C19 C18 1.6(19) . . . .
C1 C20 C19 C18 -178.3(10) . . . .
C17 C18 C19 C20 -179.3(9) . . . .
C7 C18 C19 C20 -2.6(17) . . . .
C18 C17 C32 C33 -105(80) . . . .
C16 C17 C32 C33 67(80) . . . .
C22 Si1 C29 C30 61(3) . . . .
C26 Si1 C29 C30 180(2) . . . .
C23 Si1 C29 C30 -58(3) . . . .
C22 Si1 C29 C31 -60(2) . . . .
C26 Si1 C29 C31 59(2) . . . .
C23 Si1 C29 C31 -179(2) . . . .
C17 C32 C33 Si2 -23(100) . . . .
C34 Si2 C33 C32 138(32) . . . .
C37 Si2 C33 C32 -101(33) . . . .
C40 Si2 C33 C32 19(33) . . . .
C34 Si2 C40 C41 -152(3) . . . .
C37 Si2 C40 C41 80(4) . . . .
C33 Si2 C40 C41 -36(4) . . . .
C34 Si2 C40 C42 48(3) . . . .
C37 Si2 C40 C42 -80(3) . . . .
C33 Si2 C40 C42 164(3) . . . .
C22 Si1 C26 C27 179(2) . . . .
C29 Si1 C26 C27 60(3) . . . .
C23 Si1 C26 C27 -57(3) . . . .
C22 Si1 C26 C28 -46(3) . . . .
C29 Si1 C26 C28 -164(2) . . . .
C23 Si1 C26 C28 78(3) . . . .
C8 C21 C22 Si1 127(27) . . . .
C29 Si1 C22 C21 101(7) . . . .
C26 Si1 C22 C21 -16(8) . . . .
C23 Si1 C22 C21 -142(7) . . . .
C14 C11 C10 C9 -8(2) . . . .
N1 C11 C10 C9 177.0(10) . . . .
C8 C9 C10 C11 -174.6(8) . . . .
C16 C9 C10 C11 4.2(17) . . . .
C11 C14 C15 C16 -2.4(19) . . . .
N2 C14 C15 C16 179.4(9) . . . .
C17 C16 C15 C14 178.0(11) . . . .
C9 C16 C15 C14 0(2) . . . .
C22 Si1 C23 C25 -166(3) . . . .
C29 Si1 C23 C25 -47(3) . . . .
C26 Si1 C23 C25 70(3) . . . .
C22 Si1 C23 C24 2(4) . . . .
C29 Si1 C23 C24 120(3) . . . .
C26 Si1 C23 C24 -122(3) . . . .
C34 Si2 C37 C38 165(3) . . . .
C33 Si2 C37 C38 47(3) . . . .
C40 Si2 C37 C38 -66(3) . . . .
C34 Si2 C37 C39 -61(3) . . . .
C33 Si2 C37 C39 -179(2) . . . .
C40 Si2 C37 C39 68(3) . . . .
C37 Si2 C34 C35 -177(3) . . . .
C33 Si2 C34 C35 -60(3) . . . .
C40 Si2 C34 C35 54(3) . . . .
C37 Si2 C34 C36 -55(3) . . . .
C33 Si2 C34 C36 62(3) . . . .
C40 Si2 C34 C36 176(3) . . . .
