#------------------------------------------------------------------------------
#$Date: 2018-01-26 11:30:02 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/60/7206066.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_7206066
loop_
_publ_author_name
'Okamoto, Toshihiro'
'Jiang, Ying'
'Becerril, Hector A.'
'Hong, Sanghyun'
'Senatore, Michelle L.'
'Tang, Ming L.'
'Toney, Michael F.'
'Siegrist, Theo'
'Bao, Zhenan'
_publ_section_title
;
 Synthesis of regioregular pentacene-containing conjugated polymers
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7078
_journal_paper_doi               10.1039/c1jm10643k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C44 H52 Br2 Si2'
_chemical_formula_sum            'C44 H52 Br2 Si2'
_chemical_formula_weight         796.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-08-27
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                95.665(10)
_cell_angle_beta                 98.824(10)
_cell_angle_gamma                103.551(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5917(5)
_cell_length_b                   14.2392(14)
_cell_length_c                   17.7698(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2067.8(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31889
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         33.075
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7655
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000597
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.07P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1088
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5761
_reflns_number_total             13406
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.029(2)
_oxford_structure_analysis_title CRYSTALS_cif
_cod_data_source_file            c1jm10643k.txt
_cod_data_source_block           2,10-TIPS-Br-pentacene_150K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

2018-01-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         199.22
_cod_original_formula_moiety         'C11 H13 Br0.50 Si0.50'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C11 H13 Br0.50 Si0.50'
_cod_database_code               7206066
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C -0.1478(3) 0.22239(19) 0.42545(15) 0.0243 1.0000 Uani . . . . . .
C2 C -0.1007(3) 0.22031(19) 0.50661(15) 0.0254 1.0000 Uani . . . . . .
C3 C 0.0656(3) 0.25398(19) 0.54135(15) 0.0260 1.0000 Uani . . . . . .
C4 C 0.1855(3) 0.29350(19) 0.49855(15) 0.0246 1.0000 Uani . . . . . .
C5 C 0.1373(3) 0.29690(19) 0.41755(15) 0.0249 1.0000 Uani . . . . . .
C6 C -0.0286(3) 0.2595(2) 0.38200(15) 0.0261 1.0000 Uani . . . . . .
C7 C -0.0756(3) 0.25628(19) 0.30103(16) 0.0259 1.0000 Uani . . . . . .
C8 C -0.1195(3) 0.2518(2) 0.23288(16) 0.0288 1.0000 Uani . . . . . .
Si9 Si -0.19485(10) 0.24354(6) 0.12975(4) 0.0299 1.0000 Uani . . . . . .
C10 C -0.4222(4) 0.2213(2) 0.11577(18) 0.0399 1.0000 Uani . . . . . .
C11 C -0.5039(4) 0.1257(3) 0.1426(3) 0.0627 1.0000 Uani . . . . . .
C12 C -0.4728(5) 0.3060(3) 0.1570(3) 0.0691 1.0000 Uani . . . . . .
C13 C -0.1427(4) 0.1334(3) 0.0823(2) 0.0538 1.0000 Uani . . . . . .
C14 C 0.0303(6) 0.1344(4) 0.0971(3) 0.1033 1.0000 Uani . . . . . .
C15 C -0.2203(5) 0.1029(3) -0.0020(2) 0.0688 1.0000 Uani . . . . . .
C16 C -0.1038(5) 0.3652(3) 0.1008(2) 0.0522 1.0000 Uani . . . . . .
C17 C 0.0772(6) 0.4005(4) 0.1229(3) 0.0904 1.0000 Uani . . . . . .
C18 C -0.1653(6) 0.3697(3) 0.0154(2) 0.0738 1.0000 Uani . . . . . .
C19 C 0.2582(3) 0.3369(2) 0.37602(15) 0.0276 1.0000 Uani . . . . . .
C20 C 0.4206(3) 0.37235(19) 0.41001(15) 0.0262 1.0000 Uani . . . . . .
C21 C 0.4678(3) 0.3670(2) 0.49086(15) 0.0269 1.0000 Uani . . . . . .
C22 C 0.3510(3) 0.3292(2) 0.53221(15) 0.0268 1.0000 Uani . . . . . .
C23 C 0.6380(4) 0.4019(2) 0.52395(16) 0.0322 1.0000 Uani . . . . . .
C24 C 0.7507(3) 0.4382(2) 0.48302(17) 0.0321 1.0000 Uani . . . . . .
C25 C 0.7009(3) 0.4439(2) 0.40377(17) 0.0293 1.0000 Uani . . . . . .
C26 C 0.5425(4) 0.4126(2) 0.36825(16) 0.0298 1.0000 Uani . . . . . .
Br27 Br 0.86375(4) 0.49622(2) 0.347492(19) 0.0380 1.0000 Uani . . . . . .
C28 C 0.1126(3) 0.2497(2) 0.62118(15) 0.0259 1.0000 Uani . . . . . .
C29 C 0.1480(4) 0.2461(2) 0.68872(16) 0.0312 1.0000 Uani . . . . . .
Si30 Si 0.19095(12) 0.25181(7) 0.79376(5) 0.0384 1.0000 Uani . . . . . .
C31 C 0.3158(5) 0.3796(3) 0.8325(2) 0.0515 1.0000 Uani . . . . . .
C32 C 0.3396(7) 0.4039(3) 0.9207(2) 0.0876 1.0000 Uani . . . . . .
C33 C 0.4754(5) 0.4049(3) 0.8043(3) 0.0824 1.0000 Uani . . . . . .
C34 C -0.0102(5) 0.2297(3) 0.82602(19) 0.0579 1.0000 Uani . . . . . .
C35 C -0.0993(6) 0.3088(4) 0.8057(3) 0.0892 1.0000 Uani . . . . . .
C36 C -0.1227(6) 0.1292(4) 0.7943(2) 0.0855 1.0000 Uani . . . . . .
C37 C 0.2998(7) 0.1562(3) 0.8187(2) 0.0801 1.0000 Uani . . . . . .
C39 C 0.3208(7) 0.1441(3) 0.9018(2) 0.0888 1.0000 Uani . . . . . .
C40 C -0.2223(4) 0.1835(2) 0.54825(15) 0.0279 1.0000 Uani . . . . . .
C41 C -0.3852(4) 0.1500(2) 0.51480(16) 0.0287 1.0000 Uani . . . . . .
C42 C -0.4316(3) 0.1517(2) 0.43336(16) 0.0281 1.0000 Uani . . . . . .
C43 C -0.3136(3) 0.1875(2) 0.39145(15) 0.0279 1.0000 Uani . . . . . .
C44 C -0.6010(3) 0.1147(2) 0.39852(17) 0.0309 1.0000 Uani . . . . . .
C45 C -0.7104(3) 0.0796(2) 0.44134(18) 0.0317 1.0000 Uani . . . . . .
C46 C -0.6672(4) 0.0773(2) 0.52206(18) 0.0358 1.0000 Uani . . . . . .
C47 C -0.5101(4) 0.1123(2) 0.55612(17) 0.0344 1.0000 Uani . . . . . .
Br48 Br -0.93234(4) 0.02885(2) 0.39439(2) 0.0425 1.0000 Uani . . . . . .
C9 C 0.3279(10) 0.0928(6) 0.7632(3) 0.1612 1.0000 Uani . . . . . .
H101 H -0.4655 0.2164 0.0619 0.0572 1.0000 Uiso . . . . . .
H111 H -0.6171 0.1142 0.1366 0.1050 1.0000 Uiso . . . . . .
H112 H -0.4580 0.1200 0.1947 0.1051 1.0000 Uiso . . . . . .
H113 H -0.4823 0.0726 0.1103 0.1044 1.0000 Uiso . . . . . .
H121 H -0.5867 0.2945 0.1476 0.1222 1.0000 Uiso . . . . . .
H122 H -0.4338 0.3135 0.2108 0.1227 1.0000 Uiso . . . . . .
H123 H -0.4245 0.3640 0.1380 0.1228 1.0000 Uiso . . . . . .
H131 H -0.1952 0.0801 0.1096 0.0789 1.0000 Uiso . . . . . .
H151 H -0.2023 0.0422 -0.0216 0.1238 1.0000 Uiso . . . . . .
H152 H -0.3355 0.0972 -0.0082 0.1237 1.0000 Uiso . . . . . .
H153 H -0.1751 0.1532 -0.0309 0.1239 1.0000 Uiso . . . . . .
H161 H -0.1447 0.4149 0.1309 0.0774 1.0000 Uiso . . . . . .
H171 H 0.1161 0.4657 0.1114 0.1466 1.0000 Uiso . . . . . .
H172 H 0.1124 0.4045 0.1785 0.1468 1.0000 Uiso . . . . . .
H173 H 0.1289 0.3571 0.0968 0.1470 1.0000 Uiso . . . . . .
H181 H -0.1332 0.4360 0.0056 0.1348 1.0000 Uiso . . . . . .
H182 H -0.2819 0.3486 0.0031 0.1347 1.0000 Uiso . . . . . .
H183 H -0.1160 0.3305 -0.0159 0.1349 1.0000 Uiso . . . . . .
H191 H 0.2257 0.3389 0.3240 0.0390 1.0000 Uiso . . . . . .
H221 H 0.3811 0.3259 0.5845 0.0385 1.0000 Uiso . . . . . .
H231 H 0.6695 0.3992 0.5776 0.0438 1.0000 Uiso . . . . . .
H241 H 0.8657 0.4606 0.5074 0.0446 1.0000 Uiso . . . . . .
H261 H 0.5154 0.4167 0.3164 0.0427 1.0000 Uiso . . . . . .
H311 H 0.2527 0.4218 0.8106 0.0715 1.0000 Uiso . . . . . .
H321 H 0.3838 0.4708 0.9368 0.1498 1.0000 Uiso . . . . . .
H322 H 0.2376 0.3829 0.9383 0.1497 1.0000 Uiso . . . . . .
H323 H 0.4132 0.3704 0.9444 0.1495 1.0000 Uiso . . . . . .
H331 H 0.5320 0.4719 0.8230 0.1356 1.0000 Uiso . . . . . .
H332 H 0.5446 0.3673 0.8234 0.1359 1.0000 Uiso . . . . . .
H333 H 0.4615 0.3993 0.7494 0.1356 1.0000 Uiso . . . . . .
H341 H 0.0112 0.2370 0.8817 0.0847 1.0000 Uiso . . . . . .
H351 H -0.2000 0.2957 0.8241 0.1615 1.0000 Uiso . . . . . .
H352 H -0.0331 0.3703 0.8292 0.1618 1.0000 Uiso . . . . . .
H353 H -0.1224 0.3077 0.7508 0.1614 1.0000 Uiso . . . . . .
H361 H -0.2221 0.1168 0.8124 0.1409 1.0000 Uiso . . . . . .
H362 H -0.0701 0.0768 0.8104 0.1410 1.0000 Uiso . . . . . .
H363 H -0.1480 0.1159 0.7392 0.1406 1.0000 Uiso . . . . . .
H391 H 0.3927 0.1019 0.9134 0.1468 1.0000 Uiso . . . . . .
H392 H 0.3661 0.2036 0.9344 0.1468 1.0000 Uiso . . . . . .
H393 H 0.2179 0.1149 0.9136 0.1470 1.0000 Uiso . . . . . .
H401 H -0.1927 0.1832 0.6012 0.0411 1.0000 Uiso . . . . . .
H431 H -0.3434 0.1875 0.3392 0.0405 1.0000 Uiso . . . . . .
H441 H -0.6332 0.1145 0.3449 0.0455 1.0000 Uiso . . . . . .
H461 H -0.7574 0.0502 0.5508 0.0532 1.0000 Uiso . . . . . .
H471 H -0.4824 0.1122 0.6099 0.0513 1.0000 Uiso . . . . . .
H141 H 0.0766 0.1536 0.1546 0.1192 1.0000 Uiso . . . . . .
H142 H 0.0922 0.1837 0.0692 0.1192 1.0000 Uiso . . . . . .
H143 H 0.0467 0.0688 0.0812 0.1192 1.0000 Uiso . . . . . .
H91 H 0.3122 0.1199 0.7120 0.2163 1.0000 Uiso . . . . . .
H92 H 0.4417 0.0855 0.7737 0.2163 1.0000 Uiso . . . . . .
H93 H 0.2483 0.0298 0.7590 0.2163 1.0000 Uiso . . . . . .
H371 H 0.4176 0.2029 0.8241 0.1091 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 119.9(2) yes
C2 . C1 . C43 . 118.6(2) yes
C6 . C1 . C43 . 121.5(2) yes
C1 . C2 . C3 . 119.3(2) yes
C1 . C2 . C40 . 118.5(3) yes
C3 . C2 . C40 . 122.3(2) yes
C2 . C3 . C4 . 121.2(2) yes
C2 . C3 . C28 . 119.2(3) yes
C4 . C3 . C28 . 119.6(2) yes
C3 . C4 . C5 . 119.3(2) yes
C3 . C4 . C22 . 122.2(2) yes
C5 . C4 . C22 . 118.5(2) yes
C4 . C5 . C6 . 119.5(2) yes
C4 . C5 . C19 . 118.4(2) yes
C6 . C5 . C19 . 122.0(2) yes
C5 . C6 . C1 . 120.8(2) yes
C5 . C6 . C7 . 120.0(2) yes
C1 . C6 . C7 . 119.2(2) yes
C6 . C7 . C8 . 178.1(3) yes
C7 . C8 . Si9 . 177.7(3) yes
C8 . Si9 . C10 . 107.29(14) yes
C8 . Si9 . C13 . 106.20(15) yes
C10 . Si9 . C13 . 109.05(15) yes
C8 . Si9 . C16 . 106.75(15) yes
C10 . Si9 . C16 . 109.78(16) yes
C13 . Si9 . C16 . 117.28(18) yes
Si9 . C10 . C11 . 112.6(2) yes
Si9 . C10 . C12 . 111.6(2) yes
C11 . C10 . C12 . 109.2(3) yes
Si9 . C10 . H101 . 109.2 no
C11 . C10 . H101 . 107.0 no
C12 . C10 . H101 . 107.0 no
C10 . C11 . H111 . 113.5 no
C10 . C11 . H112 . 113.3 no
H111 . C11 . H112 . 110.2 no
C10 . C11 . H113 . 107.4 no
H111 . C11 . H113 . 106.6 no
H112 . C11 . H113 . 105.3 no
C10 . C12 . H121 . 110.2 no
C10 . C12 . H122 . 110.3 no
H121 . C12 . H122 . 109.6 no
C10 . C12 . H123 . 107.8 no
H121 . C12 . H123 . 110.4 no
H122 . C12 . H123 . 108.6 no
Si9 . C13 . C14 . 115.4(3) yes
Si9 . C13 . C15 . 114.6(3) yes
C14 . C13 . C15 . 112.6(4) yes
Si9 . C13 . H131 . 102.8 no
C14 . C13 . H131 . 104.4 no
C15 . C13 . H131 . 105.5 no
C13 . C14 . H141 . 109.8 no
C13 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 107.8 no
C13 . C14 . H143 . 111.3 no
H141 . C14 . H143 . 107.9 no
H142 . C14 . H143 . 110.0 no
C13 . C15 . H151 . 111.5 no
C13 . C15 . H152 . 109.7 no
H151 . C15 . H152 . 109.3 no
C13 . C15 . H153 . 108.8 no
H151 . C15 . H153 . 109.9 no
H152 . C15 . H153 . 107.5 no
Si9 . C16 . C17 . 115.2(3) yes
Si9 . C16 . C18 . 111.9(3) yes
C17 . C16 . C18 . 112.5(3) yes
Si9 . C16 . H161 . 106.6 no
C17 . C16 . H161 . 103.8 no
C18 . C16 . H161 . 105.9 no
C16 . C17 . H171 . 111.7 no
C16 . C17 . H172 . 111.0 no
H171 . C17 . H172 . 105.2 no
C16 . C17 . H173 . 110.4 no
H171 . C17 . H173 . 109.6 no
H172 . C17 . H173 . 108.7 no
C16 . C18 . H181 . 109.1 no
C16 . C18 . H182 . 110.8 no
H181 . C18 . H182 . 107.9 no
C16 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 108.6 no
H182 . C18 . H183 . 111.4 no
C5 . C19 . C20 . 122.4(2) yes
C5 . C19 . H191 . 117.7 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 118.6(3) yes
C19 . C20 . C26 . 122.5(3) yes
C21 . C20 . C26 . 118.9(2) yes
C20 . C21 . C22 . 119.6(3) yes
C20 . C21 . C23 . 117.3(3) yes
C22 . C21 . C23 . 123.2(3) yes
C4 . C22 . C21 . 122.4(2) yes
C4 . C22 . H221 . 117.9 no
C21 . C22 . H221 . 119.7 no
C21 . C23 . C24 . 122.6(3) yes
C21 . C23 . H231 . 117.5 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.0(3) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 120.7 no
C24 . C25 . C26 . 122.0(3) yes
C24 . C25 . Br27 . 117.9(2) yes
C26 . C25 . Br27 . 120.1(2) yes
C20 . C26 . C25 . 120.2(3) yes
C20 . C26 . H261 . 120.6 no
C25 . C26 . H261 . 119.2 no
C3 . C28 . C29 . 178.3(3) yes
C28 . C29 . Si30 . 173.5(3) yes
C29 . Si30 . C31 . 106.21(15) yes
C29 . Si30 . C34 . 106.62(15) yes
C31 . Si30 . C34 . 110.08(18) yes
C29 . Si30 . C37 . 108.92(16) yes
C31 . Si30 . C37 . 113.1(2) yes
C34 . Si30 . C37 . 111.6(2) yes
Si30 . C31 . C32 . 113.8(3) yes
Si30 . C31 . C33 . 113.0(3) yes
C32 . C31 . C33 . 111.7(4) yes
Si30 . C31 . H311 . 105.1 no
C32 . C31 . H311 . 106.8 no
C33 . C31 . H311 . 105.6 no
C31 . C32 . H321 . 111.2 no
C31 . C32 . H322 . 110.7 no
H321 . C32 . H322 . 109.9 no
C31 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 107.7 no
H322 . C32 . H323 . 107.7 no
C31 . C33 . H331 . 110.1 no
C31 . C33 . H332 . 111.0 no
H331 . C33 . H332 . 106.1 no
C31 . C33 . H333 . 112.8 no
H331 . C33 . H333 . 105.7 no
H332 . C33 . H333 . 110.8 no
Si30 . C34 . C35 . 111.5(3) yes
Si30 . C34 . C36 . 113.7(3) yes
C35 . C34 . C36 . 109.3(4) yes
Si30 . C34 . H341 . 107.4 no
C35 . C34 . H341 . 105.2 no
C36 . C34 . H341 . 109.5 no
C34 . C35 . H351 . 108.9 no
C34 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 110.1 no
C34 . C35 . H353 . 110.4 no
H351 . C35 . H353 . 108.6 no
H352 . C35 . H353 . 109.8 no
C34 . C36 . H361 . 113.8 no
C34 . C36 . H362 . 110.4 no
H361 . C36 . H362 . 105.2 no
C34 . C36 . H363 . 114.4 no
H361 . C36 . H363 . 107.5 no
H362 . C36 . H363 . 104.7 no
Si30 . C37 . C39 . 114.0(3) yes
Si30 . C37 . C9 . 121.3(3) yes
C39 . C37 . C9 . 123.7(4) yes
Si30 . C37 . H371 . 94.7 no
C39 . C37 . H371 . 93.8 no
C9 . C37 . H371 . 92.0 no
C37 . C39 . H391 . 110.8 no
C37 . C39 . H392 . 112.7 no
H391 . C39 . H392 . 107.1 no
C37 . C39 . H393 . 109.0 no
H391 . C39 . H393 . 108.2 no
H392 . C39 . H393 . 108.9 no
C2 . C40 . C41 . 122.8(3) yes
C2 . C40 . H401 . 118.9 no
C41 . C40 . H401 . 118.4 no
C40 . C41 . C42 . 118.6(3) yes
C40 . C41 . C47 . 123.5(3) yes
C42 . C41 . C47 . 117.9(3) yes
C41 . C42 . C43 . 119.5(3) yes
C41 . C42 . C44 . 118.3(3) yes
C43 . C42 . C44 . 122.2(3) yes
C1 . C43 . C42 . 122.1(3) yes
C1 . C43 . H431 . 118.6 no
C42 . C43 . H431 . 119.3 no
C42 . C44 . C45 . 120.0(3) yes
C42 . C44 . H441 . 119.3 no
C45 . C44 . H441 . 120.7 no
C44 . C45 . C46 . 122.7(3) yes
C44 . C45 . Br48 . 119.6(2) yes
C46 . C45 . Br48 . 117.8(2) yes
C45 . C46 . C47 . 118.5(3) yes
C45 . C46 . H461 . 118.0 no
C47 . C46 . H461 . 123.4 no
C41 . C47 . C46 . 122.6(3) yes
C41 . C47 . H471 . 119.1 no
C46 . C47 . H471 . 118.3 no
C37 . C9 . H91 . 108.3 no
C37 . C9 . H92 . 111.9 no
H91 . C9 . H92 . 107.6 no
C37 . C9 . H93 . 108.8 no
H91 . C9 . H93 . 109.0 no
H92 . C9 . H93 . 111.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.442(4) yes
C1 . C6 . 1.412(4) yes
C1 . C43 . 1.409(4) yes
C2 . C3 . 1.416(4) yes
C2 . C40 . 1.403(4) yes
C3 . C4 . 1.417(4) yes
C3 . C28 . 1.425(4) yes
C4 . C5 . 1.444(4) yes
C4 . C22 . 1.407(4) yes
C5 . C6 . 1.420(4) yes
C5 . C19 . 1.411(4) yes
C6 . C7 . 1.427(4) yes
C7 . C8 . 1.203(4) yes
C8 . Si9 . 1.830(3) yes
Si9 . C10 . 1.877(3) yes
Si9 . C13 . 1.886(4) yes
Si9 . C16 . 1.882(4) yes
C10 . C11 . 1.535(5) yes
C10 . C12 . 1.533(5) yes
C10 . H101 . 0.962 no
C11 . H111 . 0.936 no
C11 . H112 . 0.970 no
C11 . H113 . 0.973 no
C12 . H121 . 0.939 no
C12 . H122 . 0.949 no
C12 . H123 . 0.951 no
C13 . C14 . 1.466(5) yes
C13 . C15 . 1.520(5) yes
C13 . H131 . 0.996 no
C14 . H141 . 1.024 no
C14 . H142 . 0.997 no
C14 . H143 . 0.996 no
C15 . H151 . 0.956 no
C15 . H152 . 0.962 no
C15 . H153 . 0.965 no
C16 . C17 . 1.494(6) yes
C16 . C18 . 1.541(5) yes
C16 . H161 . 1.005 no
C17 . H171 . 0.963 no
C17 . H172 . 0.981 no
C17 . H173 . 0.964 no
C18 . H181 . 0.961 no
C18 . H182 . 0.959 no
C18 . H183 . 0.960 no
C19 . C20 . 1.385(4) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.446(4) yes
C20 . C26 . 1.420(4) yes
C21 . C22 . 1.374(4) yes
C21 . C23 . 1.439(4) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.338(4) yes
C23 . H231 . 0.957 no
C24 . C25 . 1.424(4) yes
C24 . H241 . 0.979 no
C25 . C26 . 1.359(4) yes
C25 . Br27 . 1.898(3) yes
C26 . H261 . 0.926 no
C28 . C29 . 1.202(4) yes
C29 . Si30 . 1.836(3) yes
Si30 . C31 . 1.883(4) yes
Si30 . C34 . 1.871(4) yes
Si30 . C37 . 1.874(4) yes
C31 . C32 . 1.543(5) yes
C31 . C33 . 1.510(6) yes
C31 . H311 . 0.971 no
C32 . H321 . 0.935 no
C32 . H322 . 0.967 no
C32 . H323 . 0.950 no
C33 . H331 . 0.962 no
C33 . H332 . 0.937 no
C33 . H333 . 0.957 no
C34 . C35 . 1.543(6) yes
C34 . C36 . 1.525(6) yes
C34 . H341 . 0.970 no
C35 . H351 . 0.956 no
C35 . H352 . 0.942 no
C35 . H353 . 0.963 no
C36 . H361 . 0.943 no
C36 . H362 . 1.002 no
C36 . H363 . 0.959 no
C37 . C39 . 1.492(6) yes
C37 . C9 . 1.359(7) yes
C37 . H371 . 1.057 no
C39 . H391 . 0.972 no
C39 . H392 . 0.940 no
C39 . H393 . 0.949 no
C40 . C41 . 1.384(4) yes
C40 . H401 . 0.938 no
C41 . C42 . 1.445(4) yes
C41 . C47 . 1.424(4) yes
C42 . C43 . 1.381(4) yes
C42 . C44 . 1.442(4) yes
C43 . H431 . 0.924 no
C44 . C45 . 1.337(4) yes
C44 . H441 . 0.949 no
C45 . C46 . 1.431(4) yes
C45 . Br48 . 1.898(3) yes
C46 . C47 . 1.346(4) yes
C46 . H461 . 1.015 no
C47 . H471 . 0.949 no
C9 . H91 . 1.025 no
C9 . H92 . 0.999 no
C9 . H93 . 0.980 no
