#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:49:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/68/7236842.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_7236842
loop_
_publ_author_name
'Koldemir, Unsal'
'Tinkham, Jonathan S.'
'Johnson, Robert'
'Lim, Bogyu'
'Yemam, Henok A.'
'Gagnon, Kevin J.'
'Parkin, Sean'
'Sellinger, Alan'
_publ_section_title
;
 Orthogonal 4,10 and 6,12 substitution of dibenzo[def,mno]chrysene
 polycyclic aromatic small molecules
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8723
_journal_paper_doi               10.1039/C7TC02528A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C52 H56 S2 Si2'
_chemical_formula_sum            'C52 H56 S2 Si2'
_chemical_formula_weight         801.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014/7 and CIFFIX'
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9931(5)
_cell_length_b                   11.3571(4)
_cell_length_c                   15.9701(6)
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      2.80
_cell_volume                     2223.86(15)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon-100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     0.8857
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        32.101
_diffrn_reflns_theta_max         32.358
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'synchrotron (ALS, LBNL, Berkeley)'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       'tiny shard'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0597P)²+0.9807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc02528a2.cif
_cod_data_source_block           s15002
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236842
_shelx_shelxl_version_number     2014/7
_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   0.986
_shelx_estimated_absorpt_t_max   0.997
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Si1 Si 0.87343(6) 0.14205(7) 0.81016(5) 0.0502(2) Uani 1 1 d D . . . .
C1 C 0.6384(2) 0.3524(2) 0.59271(15) 0.0352(6) Uani 1 1 d . . . . .
C2 C 0.59828(19) 0.4588(2) 0.61244(15) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.6314(2) 0.5055(2) 0.70054(15) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.6832 0.4625 0.7465 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5926(2) 0.6078(2) 0.72185(15) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.5147(2) 0.6772(2) 0.65253(15) 0.0364(6) Uani 1 1 d . . . . .
C6 C 0.4764(2) 0.7866(2) 0.66810(17) 0.0431(6) Uani 1 1 d . . . . .
H6 H 0.5014 0.8188 0.7263 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4020(2) 0.8497(2) 0.59971(17) 0.0468(7) Uani 1 1 d . . . . .
H7 H 0.3782 0.9249 0.6118 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3627(2) 0.8051(2) 0.51561(16) 0.0434(6) Uani 1 1 d . . . . .
H8 H 0.3108 0.8488 0.4703 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3987(2) 0.6945(2) 0.49519(15) 0.0361(6) Uani 1 1 d . . . . .
C10 C 0.47701(19) 0.6302(2) 0.56379(15) 0.0331(5) Uani 1 1 d . . . . .
C11 C 0.51828(19) 0.5225(2) 0.54361(14) 0.0327(5) Uani 1 1 d . . . . .
C12 C 0.7148(2) 0.2854(2) 0.66210(16) 0.0396(6) Uani 1 1 d . . . . .
C13 C 0.7772(2) 0.2273(2) 0.72043(17) 0.0450(7) Uani 1 1 d . . . . .
C14 C 0.8135(2) -0.0082(2) 0.80979(17) 0.0482(7) Uani 1 1 d D . . . .
H14 H 0.8716 -0.0586 0.8509 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7170(3) -0.0069(3) 0.8449(3) 0.0766(11) Uani 1 1 d D . . . .
H15A H 0.6581 0.0415 0.8058 0.115 Uiso 1 1 calc R U . . .
H15B H 0.7405 0.0261 0.9049 0.115 Uiso 1 1 calc R U . . .
H15C H 0.6906 -0.0875 0.8462 0.115 Uiso 1 1 calc R U . . .
C16 C 0.7774(4) -0.0680(3) 0.7185(2) 0.0902(12) Uani 1 1 d D . . . .
H16A H 0.7497 -0.1470 0.7234 0.135 Uiso 1 1 calc R U . . .
H16B H 0.8398 -0.0740 0.6971 0.135 Uiso 1 1 calc R U . . .
H16C H 0.7198 -0.0212 0.6765 0.135 Uiso 1 1 calc R U . . .
C17 C 0.9943(9) 0.1285(13) 0.7658(9) 0.0643(19) Uani 0.390(3) 1 d D U P A 1
H17 H 1.0330 0.2059 0.7732 0.077 Uiso 0.390(3) 1 calc R U P A 1
C18 C 1.0781(11) 0.0302(12) 0.8177(9) 0.085(3) Uani 0.390(3) 1 d D U P A 1
H18A H 1.1021 0.0470 0.8815 0.127 Uiso 0.390(3) 1 calc R U P A 1
H18B H 1.0426 -0.0470 0.8064 0.127 Uiso 0.390(3) 1 calc R U P A 1
H18C H 1.1414 0.0301 0.7973 0.127 Uiso 0.390(3) 1 calc R U P A 1
C19 C 0.9676(8) 0.0886(10) 0.6715(7) 0.084(2) Uani 0.390(3) 1 d D U P A 1
H19A H 0.9154 0.1434 0.6321 0.126 Uiso 0.390(3) 1 calc R U P A 1
H19B H 1.0344 0.0867 0.6558 0.126 Uiso 0.390(3) 1 calc R U P A 1
H19C H 0.9356 0.0096 0.6649 0.126 Uiso 0.390(3) 1 calc R U P A 1
C17' C 1.0166(7) 0.1683(10) 0.8090(7) 0.0643(19) Uani 0.363(3) 1 d D U P A 2
H17' H 1.0433 0.2476 0.8339 0.077 Uiso 0.363(3) 1 calc R U P A 2
C18' C 1.1050(16) 0.0743(16) 0.8473(10) 0.085(3) Uani 0.363(3) 1 d D U P A 2
H18D H 1.1195 0.0672 0.9113 0.127 Uiso 0.363(3) 1 calc R U P A 2
H18E H 1.0797 -0.0016 0.8187 0.127 Uiso 0.363(3) 1 calc R U P A 2
H18F H 1.1720 0.0975 0.8363 0.127 Uiso 0.363(3) 1 calc R U P A 2
C19' C 1.0116(9) 0.1599(11) 0.7121(7) 0.084(2) Uani 0.363(3) 1 d D U P A 2
H19D H 0.9574 0.2157 0.6761 0.126 Uiso 0.363(3) 1 calc R U P A 2
H19E H 1.0834 0.1788 0.7079 0.126 Uiso 0.363(3) 1 calc R U P A 2
H19F H 0.9910 0.0797 0.6902 0.126 Uiso 0.363(3) 1 calc R U P A 2
C17" C 1.0032(12) 0.118(2) 0.7810(13) 0.0643(19) Uani 0.247(3) 1 d D U P A 3
H17" H 0.9952 0.0596 0.7322 0.077 Uiso 0.247(3) 1 calc R U P A 3
C18" C 1.0923(19) 0.083(2) 0.8731(13) 0.085(3) Uani 0.247(3) 1 d D U P A 3
H18G H 1.0736 0.0067 0.8927 0.127 Uiso 0.247(3) 1 calc R U P A 3
H18H H 1.1641 0.0781 0.8657 0.127 Uiso 0.247(3) 1 calc R U P A 3
H18I H 1.0940 0.1431 0.9176 0.127 Uiso 0.247(3) 1 calc R U P A 3
C19" C 1.0510(12) 0.2337(14) 0.7679(12) 0.084(2) Uani 0.247(3) 1 d D U P A 3
H19G H 1.0051 0.2693 0.7122 0.126 Uiso 0.247(3) 1 calc R U P A 3
H19H H 1.0546 0.2863 0.8174 0.126 Uiso 0.247(3) 1 calc R U P A 3
H19I H 1.1246 0.2212 0.7655 0.126 Uiso 0.247(3) 1 calc R U P A 3
C20 C 0.880(3) 0.2186(14) 0.9157(10) 0.077(2) Uani 0.61(2) 1 d D U P A 1
H20 H 0.8027 0.2152 0.9153 0.092 Uiso 0.61(2) 1 calc R U P A 1
C21 C 0.9056(13) 0.351(1) 0.9236(9) 0.076(3) Uani 0.61(2) 1 d D U P A 1
H21A H 0.8927 0.3826 0.9763 0.114 Uiso 0.61(2) 1 calc R U P A 1
H21B H 0.8585 0.3916 0.8706 0.114 Uiso 0.61(2) 1 calc R U P A 1
H21C H 0.9822 0.3631 0.9288 0.114 Uiso 0.61(2) 1 calc R U P A 1
C22 C 0.944(3) 0.160(2) 1.0041(19) 0.13(1) Uani 0.61(2) 1 d D U P A 1
H22A H 1.0204 0.1508 1.0075 0.196 Uiso 0.61(2) 1 calc R U P A 1
H22B H 0.9126 0.0831 1.0081 0.196 Uiso 0.61(2) 1 calc R U P A 1
H22C H 0.9407 0.2101 1.0533 0.196 Uiso 0.61(2) 1 calc R U P A 1
C20' C 0.892(4) 0.233(2) 0.9126(16) 0.077(2) Uani 0.39(2) 1 d D U P A 2
H20' H 0.8210 0.2449 0.9232 0.092 Uiso 0.39(2) 1 calc R U P A 2
C21' C 0.9424(18) 0.3522(18) 0.9003(15) 0.076(3) Uani 0.39(2) 1 d D U P A 2
H21D H 0.9523 0.4015 0.9528 0.114 Uiso 0.39(2) 1 calc R U P A 2
H21E H 0.8938 0.3921 0.8477 0.114 Uiso 0.39(2) 1 calc R U P A 2
H21F H 1.0133 0.3385 0.8928 0.114 Uiso 0.39(2) 1 calc R U P A 2
C22' C 0.974(6) 0.170(4) 0.991(3) 0.13(1) Uani 0.39(2) 1 d D U P A 2
H22D H 1.0424 0.1577 0.9780 0.196 Uiso 0.39(2) 1 calc R U P A 2
H22E H 0.9446 0.0935 0.9999 0.196 Uiso 0.39(2) 1 calc R U P A 2
H22F H 0.9890 0.2178 1.0445 0.196 Uiso 0.39(2) 1 calc R U P A 2
C23 C 0.6256(18) 0.646(7) 0.8161(10) 0.0366(10) Uani 0.662(3) 1 d D U P B 1
C24 C 0.5667(9) 0.6764(14) 0.8655(9) 0.0484(10) Uani 0.662(3) 1 d D U P B 1
H24 H 0.4901 0.6880 0.8413 0.058 Uiso 0.662(3) 1 calc R U P B 1
C25 C 0.6259(9) 0.691(2) 0.9584(7) 0.0528(16) Uani 0.662(3) 1 d D U P B 1
H25 H 0.5934 0.7071 1.0024 0.063 Uiso 0.662(3) 1 calc R U P B 1
C26 C 0.7334(10) 0.6781(16) 0.9745(7) 0.052(2) Uani 0.662(3) 1 d D U P B 1
H26 H 0.7870 0.6873 1.0313 0.062 Uiso 0.662(3) 1 calc R U P B 1
S1 S 0.76293(10) 0.6431(2) 0.87887(13) 0.0471(5) Uani 0.662(3) 1 d D U P B 1
C23' C 0.632(3) 0.645(14) 0.816(2) 0.0366(10) Uani 0.338(3) 1 d D U P B 2
C24' C 0.7335(12) 0.639(2) 0.8713(11) 0.0471(5) Uani 0.338(3) 1 d D U P B 2
H24' H 0.7940 0.6222 0.8522 0.056 Uiso 0.338(3) 1 calc R U P B 2
C25' C 0.745(2) 0.660(3) 0.9625(15) 0.052(2) Uani 0.338(3) 1 d D U P B 2
H25' H 0.8117 0.6553 1.0104 0.062 Uiso 0.338(3) 1 calc R U P B 2
C26' C 0.6479(19) 0.686(5) 0.9707(15) 0.0528(16) Uani 0.338(3) 1 d D U P B 2
H26' H 0.6389 0.7081 1.0253 0.063 Uiso 0.338(3) 1 calc R U P B 2
S1' S 0.5420(4) 0.6761(7) 0.8722(4) 0.0484(10) Uani 0.338(3) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0028 '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'
Si Si 0.1210 0.1128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1769 0.1950 '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
C13 Si1 C20 105.8(9) . .
C13 Si1 C14 107.63(13) . .
C20 Si1 C14 108.6(5) . .
C13 Si1 C20' 104.2(14) . .
C14 Si1 C20' 115.9(8) . .
C13 Si1 C17' 109.1(3) . .
C14 Si1 C17' 123.5(3) . .
C20' Si1 C17' 94.5(14) . .
C13 Si1 C17" 108.3(5) . .
C14 Si1 C17" 105.5(7) . .
C13 Si1 C17 100.5(4) . .
C20 Si1 C17 124.6(10) . .
C14 Si1 C17 108.3(4) . .
C2 C1 C9 121.1(2) . 3_666
C2 C1 C12 120.0(2) . .
C9 C1 C12 118.8(2) 3_666 .
C1 C2 C3 122.1(2) . .
C1 C2 C11 119.7(2) . .
C3 C2 C11 118.2(2) . .
C4 C3 C2 123.4(2) . .
C4 C3 H3 118.3 . .
C2 C3 H3 118.3 . .
C3 C4 C5 119.7(2) . .
C3 C4 C23' 118(5) . .
C5 C4 C23' 123(5) . .
C3 C4 C23 120(2) . .
C5 C4 C23 120(2) . .
C6 C5 C10 118.8(2) . .
C6 C5 C4 123.1(2) . .
C10 C5 C4 118.1(2) . .
C5 C6 C7 121.0(2) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 121.1(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.8(2) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C8 C9 C10 118.9(2) . .
C8 C9 C1 121.9(2) . 3_666
C10 C9 C1 119.1(2) . 3_666
C11 C10 C9 119.7(2) . .
C11 C10 C5 120.9(2) . .
C9 C10 C5 119.3(2) . .
C11 C11 C10 120.6(3) 3_666 .
C11 C11 C2 119.7(3) 3_666 .
C10 C11 C2 119.7(2) . .
C13 C12 C1 178.5(3) . .
C12 C13 Si1 178.8(3) . .
C15 C14 C16 108.8(3) . .
C15 C14 Si1 112.3(2) . .
C16 C14 Si1 113.7(2) . .
C15 C14 H14 107.3 . .
C16 C14 H14 107.3 . .
Si1 C14 H14 107.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 101.7(9) . .
C19 C17 Si1 116.5(8) . .
C18 C17 Si1 111.4(9) . .
C19 C17 H17 108.9 . .
C18 C17 H17 108.9 . .
Si1 C17 H17 108.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C19' C17' C18' 97.7(9) . .
C19' C17' Si1 106.8(7) . .
C18' C17' Si1 119.6(11) . .
C19' C17' H17' 110.6 . .
C18' C17' H17' 110.6 . .
Si1 C17' H17' 110.6 . .
C17' C18' H18D 109.5 . .
C17' C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C17' C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C17' C19' H19D 109.5 . .
C17' C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C17' C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C19" C17" C18" 97.9(15) . .
C19" C17" Si1 110.3(12) . .
C18" C17" Si1 104.0(12) . .
C19" C17" H17" 114.4 . .
C18" C17" H17" 114.4 . .
Si1 C17" H17" 114.4 . .
C17" C18" H18G 109.5 . .
C17" C18" H18H 109.5 . .
H18G C18" H18H 109.5 . .
C17" C18" H18I 109.5 . .
H18G C18" H18I 109.5 . .
H18H C18" H18I 109.5 . .
C17" C19" H19G 109.5 . .
C17" C19" H19H 109.5 . .
H19G C19" H19H 109.5 . .
C17" C19" H19I 109.5 . .
H19G C19" H19I 109.5 . .
H19H C19" H19I 109.5 . .
C22 C20 C21 108.0(11) . .
C22 C20 Si1 118.5(19) . .
C21 C20 Si1 118.1(10) . .
C22 C20 H20 103.3 . .
C21 C20 H20 103.3 . .
Si1 C20 H20 103.3 . .
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 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22' C20' C21' 107.6(17) . .
C22' C20' Si1 108(3) . .
C21' C20' Si1 108.0(15) . .
C22' C20' H20' 111.1 . .
C21' C20' H20' 111.1 . .
Si1 C20' H20' 111.1 . .
C20' C21' H21D 109.5 . .
C20' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C20' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C20' C22' H22D 109.5 . .
C20' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C20' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C24 C23 C4 130.8(16) . .
C24 C23 S1 110.5(8) . .
C4 C23 S1 118.5(12) . .
C23 C24 C25 115.5(12) . .
C23 C24 H24 122.2 . .
C25 C24 H24 122.2 . .
C26 C25 C24 110.6(12) . .
C26 C25 H25 124.7 . .
C24 C25 H25 124.7 . .
C25 C26 S1 112.(1) . .
C25 C26 H26 124.0 . .
S1 C26 H26 124.0 . .
C23 S1 C26 91.1(6) . .
C24' C23' C4 127(3) . .
C24' C23' S1' 110.9(12) . .
C4 C23' S1' 121(3) . .
C23' C24' C25' 114.7(18) . .
C23' C24' H24' 122.7 . .
C25' C24' H24' 122.7 . .
C26' C25' C24' 111(2) . .
C26' C25' H25' 124.7 . .
C24' C25' H25' 124.7 . .
C25' C26' S1' 113(2) . .
C25' C26' H26' 123.6 . .
S1' C26' H26' 123.6 . .
C26' S1' C23' 90.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C13 1.836(3) .
Si1 C20 1.874(9) .
Si1 C14 1.875(3) .
Si1 C20' 1.883(13) .
Si1 C17' 1.890(9) .
Si1 C17" 1.912(13) .
Si1 C17 1.931(10) .
C1 C2 1.392(3) .
C1 C9 1.428(3) 3_666
C1 C12 1.437(3) .
C2 C3 1.430(3) .
C2 C11 1.434(3) .
C3 C4 1.354(3) .
C3 H3 0.9500 .
C4 C5 1.460(3) .
C4 C23' 1.48(3) .
C4 C23 1.486(14) .
C5 C6 1.391(3) .
C5 C10 1.440(3) .
C6 C7 1.394(3) .
C6 H6 0.9500 .
C7 C8 1.366(4) .
C7 H7 0.9500 .
C8 C9 1.415(3) .
C8 H8 0.9500 .
C9 C10 1.426(3) .
C9 C1 1.428(3) 3_666
C10 C11 1.415(3) .
C11 C11 1.410(4) 3_666
C12 C13 1.208(3) .
C14 C15 1.533(4) .
C14 C16 1.535(4) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.499(13) .
C17 C18 1.588(11) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C17' C19' 1.531(12) .
C17' C18' 1.539(11) .
C17' H17' 1.0000 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C17" C19" 1.500(15) .
C17" C18" 1.591(14) .
C17" H17" 1.0000 .
C18" H18G 0.9800 .
C18" H18H 0.9800 .
C18" H18I 0.9800 .
C19" H19G 0.9800 .
C19" H19H 0.9800 .
C19" H19I 0.9800 .
C20 C22 1.533(10) .
C20 C21 1.536(9) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20' C22' 1.530(14) .
C20' C21' 1.542(14) .
C20' H20' 1.0000 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23 C24 1.31(2) .
C23 S1 1.733(19) .
C24 C25 1.438(15) .
C24 H24 0.9500 .
C25 C26 1.341(8) .
C25 H25 0.9500 .
C26 S1 1.739(8) .
C26 H26 0.9500 .
C23' C24' 1.32(3) .
C23' S1' 1.74(3) .
C24' C25' 1.43(2) .
C24' H24' 0.9500 .
C25' C26' 1.344(14) .
C25' H25' 0.9500 .
C26' S1' 1.717(19) .
C26' H26' 0.9500 .
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
C9 C1 C2 C3 177.8(2) 3_666 .
C12 C1 C2 C3 0.5(4) . .
C9 C1 C2 C11 0.1(4) 3_666 .
C12 C1 C2 C11 -177.2(2) . .
C1 C2 C3 C4 -179.0(2) . .
C11 C2 C3 C4 -1.3(4) . .
C2 C3 C4 C5 -1.4(4) . .
C2 C3 C4 C23' 179(5) . .
C2 C3 C4 C23 176(2) . .
C3 C4 C5 C6 -175.8(2) . .
C23' C4 C5 C6 4(5) . .
C23 C4 C5 C6 7(3) . .
C3 C4 C5 C10 3.5(4) . .
C23' C4 C5 C10 -177(5) . .
C23 C4 C5 C10 -174(3) . .
C10 C5 C6 C7 0.7(4) . .
C4 C5 C6 C7 -180.0(2) . .
C5 C6 C7 C8 1.2(4) . .
C6 C7 C8 C9 -1.5(4) . .
C7 C8 C9 C10 -0.2(4) . .
C7 C8 C9 C1 -178.0(3) . 3_666
C8 C9 C10 C11 -176.6(2) . .
C1 C9 C10 C11 1.2(3) 3_666 .
C8 C9 C10 C5 2.1(4) . .
C1 C9 C10 C5 179.9(2) 3_666 .
C6 C5 C10 C11 176.3(2) . .
C4 C5 C10 C11 -3.0(3) . .
C6 C5 C10 C9 -2.4(4) . .
C4 C5 C10 C9 178.3(2) . .
C9 C10 C11 C11 -0.7(4) . 3_666
C5 C10 C11 C11 -179.4(3) . 3_666
C9 C10 C11 C2 179.1(2) . .
C5 C10 C11 C2 0.4(3) . .
C1 C2 C11 C11 -0.6(4) . 3_666
C3 C2 C11 C11 -178.4(3) . 3_666
C1 C2 C11 C10 179.6(2) . .
C3 C2 C11 C10 1.8(3) . .
C13 Si1 C14 C15 -72.6(2) . .
C20 Si1 C14 C15 41.5(10) . .
C20' Si1 C14 C15 43.5(17) . .
C17' Si1 C14 C15 158.8(4) . .
C17" Si1 C14 C15 171.9(6) . .
C17 Si1 C14 C15 179.5(4) . .
C13 Si1 C14 C16 51.4(3) . .
C20 Si1 C14 C16 165.6(10) . .
C20' Si1 C14 C16 167.6(17) . .
C17' Si1 C14 C16 -77.2(5) . .
C17" Si1 C14 C16 -64.1(6) . .
C17 Si1 C14 C16 -56.5(5) . .
C13 Si1 C17' C19' -44.9(8) . .
C14 Si1 C17' C19' 83.0(8) . .
C20' Si1 C17' C19' -151.7(13) . .
C13 Si1 C17' C18' -154.4(9) . .
C14 Si1 C17' C18' -26.5(11) . .
C20' Si1 C17' C18' 98.8(15) . .
C13 Si1 C20 C22 173.3(14) . .
C14 Si1 C20 C22 57.9(15) . .
C17 Si1 C20 C22 -71.5(16) . .
C13 Si1 C20 C21 -53(2) . .
C14 Si1 C20 C21 -168.7(16) . .
C17 Si1 C20 C21 62(2) . .
C13 Si1 C20' C22' -178(2) . .
C14 Si1 C20' C22' 64(2) . .
C17' Si1 C20' C22' -67(2) . .
C13 Si1 C20' C21' -62(3) . .
C14 Si1 C20' C21' 179.6(18) . .
C17' Si1 C20' C21' 49(3) . .
C3 C4 C23 C24 -126(6) . .
C5 C4 C23 C24 51(9) . .
C3 C4 C23 S1 48(6) . .
C5 C4 C23 S1 -134(4) . .
C4 C23 C24 C25 171(6) . .
S1 C23 C24 C25 -5(6) . .
C23 C24 C25 C26 5(5) . .
C24 C25 C26 S1 -2(2) . .
C24 C23 S1 C26 3(5) . .
C4 C23 S1 C26 -173(5) . .
C25 C26 S1 C23 0(3) . .
C3 C4 C23' C24' 42(15) . .
C5 C4 C23' C24' -138(11) . .
C3 C4 C23' S1' -125(8) . .
C5 C4 C23' S1' 55(12) . .
C4 C23' C24' C25' -169(10) . .
S1' C23' C24' C25' 0(12) . .
C23' C24' C25' C26' -3(9) . .
C24' C25' C26' S1' 4(5) . .
C25' C26' S1' C23' -4(6) . .
C24' C23' S1' C26' 2(10) . .
C4 C23' S1' C26' 172(10) . .
