#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/85/1508595.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_1508595
loop_
_publ_author_name
'Shinamura, Shoji'
'Sugimoto, Ryusuke'
'Yanai, Naoyuki'
'Takemura, Noriko'
'Kashiki, Tomoya'
'Osaka, Itaru'
'Miyazaki, Eigo'
'Takimiya, Kazuo'
_publ_section_title
;
 Orthogonally functionalized naphthodithiophenes: selective protection and
 borylation.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4718
_journal_page_last               4721
_journal_paper_doi               10.1021/ol301797g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C44 H70 B2 O4 S2 Si2'
_chemical_formula_sum            'C44 H70 B2 O4 S2 Si2'
_chemical_formula_weight         804.92
_chemical_name_common            NDT3-TIPS-Bpin
_chemical_name_systematic
; 
NDT3-TIPS-Bpin 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(13)
_cell_angle_beta                 115.3550(16)
_cell_angle_gamma                90.0000(13)
_cell_formula_units_Z            4
_cell_length_a                   25.371(17)
_cell_length_b                   15.486(10)
_cell_length_c                   15.010(10)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     5329(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19747
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1424P)²+2.4873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                4257
_reflns_number_total             6037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol301797g_si_002.cif
_cod_data_source_block           NDT3-TIPS-Bpin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5330(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508595
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
S1 S 0.295857(9) 0.130499(15) 0.711205(15) 0.05930(7) Uani 1 1 d . A .
C1 C 0.23734(3) 0.10431(6) 0.73701(6) 0.0588(3) Uani 1 1 d . . .
C2 C 0.18800(3) 0.13909(6) 0.66827(6) 0.0616(3) Uani 1 1 d . . .
H1 H 0.1520 0.1322 0.6698 0.074 Uiso 1 1 calc R . .
C3 C 0.19496(3) 0.18749(5) 0.59263(6) 0.0530(2) Uani 1 1 d . A .
C4 C 0.15225(3) 0.23196(6) 0.51076(6) 0.0592(3) Uani 1 1 d . . .
C5 C 0.17009(3) 0.27166(6) 0.44625(6) 0.0561(3) Uani 1 1 d . A .
H2 H 0.1424 0.3002 0.3919 0.067 Uiso 1 1 calc R . .
C6 C 0.22818(3) 0.27107(5) 0.45877(5) 0.0473(2) Uani 1 1 d . . .
C7 C 0.25283(3) 0.18758(5) 0.60737(5) 0.0497(2) Uani 1 1 d . . .
Si1 Si 0.247031(11) 0.033486(17) 0.844064(17) 0.06476(8) Uani 1 1 d . . .
C8 C 0.31564(5) 0.07202(8) 0.95150(8) 0.0902(4) Uani 1 1 d . . .
H3 H 0.3464 0.0687 0.9287 0.108 Uiso 1 1 calc R . .
C9 C 0.31487(7) 0.16393(9) 0.98058(11) 0.1288(7) Uani 1 1 d . . .
H4 H 0.2870 0.1708 1.0075 0.193 Uiso 1 1 calc R . .
H5 H 0.3043 0.2003 0.9237 0.193 Uiso 1 1 calc R . .
H6 H 0.3529 0.1799 1.0292 0.193 Uiso 1 1 calc R . .
C10 C 0.33522(9) 0.01398(11) 1.03978(11) 0.1564(9) Uani 1 1 d . . .
H7 H 0.3695 0.0377 1.0920 0.235 Uiso 1 1 calc R . .
H8 H 0.3440 -0.0422 1.0226 0.235 Uiso 1 1 calc R . .
H9 H 0.3047 0.0093 1.0613 0.235 Uiso 1 1 calc R . .
C11 C 0.25846(5) -0.08051(7) 0.81287(8) 0.0853(4) Uani 1 1 d . . .
H10 H 0.2610 -0.1169 0.8680 0.102 Uiso 1 1 calc R . .
C12 C 0.31445(6) -0.09304(9) 0.80205(11) 0.1369(5) Uani 1 1 d . . .
H11 H 0.3178 -0.1524 0.7868 0.205 Uiso 1 1 calc R . .
H12 H 0.3470 -0.0778 0.8626 0.205 Uiso 1 1 calc R . .
H13 H 0.3141 -0.0569 0.7498 0.205 Uiso 1 1 calc R . .
C13 C 0.20676(8) -0.11337(10) 0.72094(12) 0.1510(9) Uani 1 1 d . . .
H14 H 0.2011 -0.0767 0.6660 0.226 Uiso 1 1 calc R . .
H15 H 0.1722 -0.1128 0.7322 0.226 Uiso 1 1 calc R . .
H16 H 0.2144 -0.1713 0.7069 0.226 Uiso 1 1 calc R . .
C14 C 0.17809(5) 0.04227(8) 0.86018(8) 0.0996(4) Uani 1 1 d . . .
H17 H 0.1472 0.0272 0.7955 0.120 Uiso 1 1 calc R . .
C15 C 0.16158(6) 0.12926(11) 0.88168(11) 0.1486(6) Uani 1 1 d . . .
H18 H 0.1207 0.1301 0.8657 0.223 Uiso 1 1 calc R . .
H19 H 0.1699 0.1717 0.8429 0.223 Uiso 1 1 calc R . .
H20 H 0.1835 0.1421 0.9504 0.223 Uiso 1 1 calc R . .
C16 C 0.17231(6) -0.02268(11) 0.92917(12) 0.1743(6) Uani 1 1 d . . .
H21 H 0.2028 -0.0140 0.9941 0.261 Uiso 1 1 calc R . .
H22 H 0.1753 -0.0798 0.9069 0.261 Uiso 1 1 calc R . .
H23 H 0.1351 -0.0160 0.9308 0.261 Uiso 1 1 calc R . .
B1 B 0.09060(13) 0.2260(3) 0.4779(2) 0.1034(13) Uani 0.3832(8) 1 d P A 1
O1 O 0.04533(7) 0.26124(19) 0.40523(15) 0.1382(9) Uani 0.3832(8) 1 d P A 1
C17 C -0.00519(11) 0.2625(3) 0.4093(3) 0.1644(7) Uani 0.3832(8) 1 d PD A 1
C18 C 0.00528(11) 0.2000(3) 0.4986(3) 0.1644(7) Uani 0.3832(8) 1 d PD A 1
O2 O 0.05795(7) 0.18245(17) 0.52844(15) 0.1226(8) Uani 0.3832(8) 1 d P A 1
C19 C -0.0279(2) 0.1786(3) 0.3482(5) 0.2285(11) Uani 0.3832(8) 1 d PD A 1
H69 H 0.0006 0.1337 0.3757 0.343 Uiso 0.3832(8) 1 calc PR A 1
H70 H -0.0346 0.1890 0.2812 0.343 Uiso 0.3832(8) 1 calc PR A 1
H71 H -0.0637 0.1613 0.3502 0.343 Uiso 0.3832(8) 1 calc PR A 1
C20 C -0.05523(17) 0.3196(3) 0.3532(5) 0.2285(11) Uani 0.3832(8) 1 d PD A 1
H66 H -0.0562 0.3661 0.3947 0.343 Uiso 0.3832(8) 1 calc PR A 1
H67 H -0.0908 0.2871 0.3314 0.343 Uiso 0.3832(8) 1 calc PR A 1
H68 H -0.0512 0.3426 0.2970 0.343 Uiso 0.3832(8) 1 calc PR A 1
C21 C -0.01827(17) 0.2214(4) 0.5746(3) 0.2285(11) Uani 0.3832(8) 1 d PD A 1
H30 H -0.0273 0.1689 0.5991 0.343 Uiso 0.3832(8) 1 calc PR A 1
H31 H -0.0529 0.2558 0.5440 0.343 Uiso 0.3832(8) 1 calc PR A 1
H32 H 0.0107 0.2531 0.6283 0.343 Uiso 0.3832(8) 1 calc PR A 1
C22 C -0.02146(19) 0.1118(3) 0.4717(5) 0.2285(11) Uani 0.3832(8) 1 d PD A 1
H72 H -0.0113 0.0868 0.4227 0.343 Uiso 0.3832(8) 1 calc PR A 1
H73 H -0.0631 0.1164 0.4460 0.343 Uiso 0.3832(8) 1 calc PR A 1
H74 H -0.0071 0.0758 0.5293 0.343 Uiso 0.3832(8) 1 calc PR A 1
B2 B 0.08647(5) 0.24353(13) 0.49720(11) 0.0586(5) Uani 0.6168(8) 1 d P A 2
O3 O 0.05070(5) 0.29626(11) 0.42430(11) 0.1193(6) Uani 0.6168(8) 1 d P A 2
C23 C -0.00665(8) 0.2895(2) 0.4327(2) 0.1644(7) Uani 0.6168(8) 1 d PD A 2
C24 C 0.00408(7) 0.24461(19) 0.51752(19) 0.1644(7) Uani 0.6168(8) 1 d PD A 2
O4 O 0.06782(4) 0.21423(12) 0.55715(10) 0.1189(6) Uani 0.6168(8) 1 d P A 2
C25 C -0.02735(12) 0.3776(2) 0.4163(3) 0.2285(11) Uani 0.6168(8) 1 d PD A 2
H51 H -0.0038 0.4122 0.4724 0.343 Uiso 0.6168(8) 1 calc PR A 2
H52 H -0.0672 0.3793 0.4069 0.343 Uiso 0.6168(8) 1 calc PR A 2
H53 H -0.0247 0.4000 0.3587 0.343 Uiso 0.6168(8) 1 calc PR A 2
C26 C -0.05205(13) 0.2515(3) 0.3256(3) 0.2285(11) Uani 0.6168(8) 1 d P A 2
H39 H -0.0398 0.1947 0.3167 0.343 Uiso 0.6168(8) 1 calc PR A 2
H40 H -0.0525 0.2888 0.2743 0.343 Uiso 0.6168(8) 1 calc PR A 2
H41 H -0.0905 0.2485 0.3230 0.343 Uiso 0.6168(8) 1 calc PR A 2
C27 C 0.01190(13) 0.3160(3) 0.5929(3) 0.2285(11) Uani 0.6168(8) 1 d PD A 2
H54 H -0.0256 0.3338 0.5875 0.343 Uiso 0.6168(8) 1 calc PR A 2
H55 H 0.0313 0.3645 0.5803 0.343 Uiso 0.6168(8) 1 calc PR A 2
H56 H 0.0349 0.2945 0.6582 0.343 Uiso 0.6168(8) 1 calc PR A 2
C28 C -0.03419(12) 0.1749(3) 0.5249(3) 0.2285(11) Uani 0.6168(8) 1 d PD A 2
H48 H -0.0719 0.1983 0.5111 0.343 Uiso 0.6168(8) 1 calc PR A 2
H49 H -0.0173 0.1512 0.5903 0.343 Uiso 0.6168(8) 1 calc PR A 2
H50 H -0.0381 0.1303 0.4782 0.343 Uiso 0.6168(8) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C7 S1 C1 92.91(6) . . yes
C2 C1 S1 109.81(9) . . yes
C2 C1 Si1 128.95(8) . . yes
S1 C1 Si1 121.19(5) . . yes
C1 C2 C3 115.24(9) . . yes
C1 C2 H1 122.4 . . no
C3 C2 H1 122.4 . . no
C7 C3 C4 120.02(9) . . yes
C7 C3 C2 110.80(6) . . yes
C4 C3 C2 129.18(9) . . yes
C5 C4 C3 117.79(9) . . yes
C5 C4 B1 115.34(16) . . yes
C3 C4 B1 125.74(18) . . yes
C5 C4 B2 119.93(9) . . yes
C3 C4 B2 122.08(10) . . yes
B1 C4 B2 15.39(18) . . yes
C4 C5 C6 123.06(7) . . yes
C4 C5 H2 118.5 . . no
C6 C5 H2 118.5 . . no
C5 C6 C6 120.17(11) . 7_556 yes
C5 C6 C7 123.49(7) . 7_556 yes
C6 C6 C7 116.33(10) 7_556 7_556 yes
C3 C7 C6 122.60(7) . 7_556 yes
C3 C7 S1 111.24(7) . . yes
C6 C7 S1 126.14(7) 7_556 . yes
C14 Si1 C1 106.38(5) . . yes
C14 Si1 C11 110.67(6) . . yes
C1 Si1 C11 108.28(6) . . yes
C14 Si1 C8 115.89(7) . . yes
C1 Si1 C8 106.34(6) . . yes
C11 Si1 C8 108.93(6) . . yes
C9 C8 C10 110.76(12) . . yes
C9 C8 Si1 115.32(9) . . yes
C10 C8 Si1 113.57(11) . . yes
C9 C8 H3 105.4 . . no
C10 C8 H3 105.4 . . no
Si1 C8 H3 105.4 . . no
C8 C9 H4 109.5 . . no
C8 C9 H5 109.5 . . no
H4 C9 H5 109.5 . . no
C8 C9 H6 109.5 . . no
H4 C9 H6 109.5 . . no
H5 C9 H6 109.5 . . no
C8 C10 H7 109.5 . . no
C8 C10 H8 109.5 . . no
H7 C10 H8 109.5 . . no
C8 C10 H9 109.5 . . no
H7 C10 H9 109.5 . . no
H8 C10 H9 109.5 . . no
C12 C11 C13 110.10(14) . . yes
C12 C11 Si1 113.58(9) . . yes
C13 C11 Si1 111.92(9) . . yes
C12 C11 H10 107.0 . . no
C13 C11 H10 107.0 . . no
Si1 C11 H10 107.0 . . no
C11 C12 H11 109.5 . . no
C11 C12 H12 109.5 . . no
H11 C12 H12 109.5 . . no
C11 C12 H13 109.5 . . no
H11 C12 H13 109.5 . . no
H12 C12 H13 109.5 . . no
C11 C13 H14 109.5 . . no
C11 C13 H15 109.5 . . no
H14 C13 H15 109.5 . . no
C11 C13 H16 109.5 . . no
H14 C13 H16 109.5 . . no
H15 C13 H16 109.5 . . no
C15 C14 C16 109.81(14) . . yes
C15 C14 Si1 117.38(10) . . yes
C16 C14 Si1 114.53(9) . . yes
C15 C14 H17 104.5 . . no
C16 C14 H17 104.5 . . no
Si1 C14 H17 104.5 . . no
C14 C15 H18 109.5 . . no
C14 C15 H19 109.5 . . no
H18 C15 H19 109.5 . . no
C14 C15 H20 109.5 . . no
H18 C15 H20 109.5 . . no
H19 C15 H20 109.5 . . no
C14 C16 H21 109.5 . . no
C14 C16 H22 109.5 . . no
H21 C16 H22 109.5 . . no
C14 C16 H23 109.5 . . no
H21 C16 H23 109.5 . . no
H22 C16 H23 109.5 . . no
O1 B1 C4 134.2(3) . . yes
O1 B1 O2 97.5(2) . . yes
C4 B1 O2 128.0(2) . . yes
C17 O1 B1 119.5(3) . . yes
O1 C17 C20 127.0(4) . . yes
O1 C17 C19 94.8(4) . . yes
C20 C17 C19 98.8(3) . . yes
O1 C17 C18 102.6(2) . . yes
C20 C17 C18 129.8(4) . . yes
C19 C17 C18 82.7(3) . . yes
O2 C18 C22 101.0(3) . . yes
O2 C18 C21 118.7(3) . . yes
C22 C18 C21 97.0(4) . . yes
O2 C18 C17 101.8(3) . . yes
C22 C18 C17 115.9(4) . . yes
C21 C18 C17 121.4(4) . . yes
C18 O2 B1 117.4(3) . . yes
C17 C19 H69 109.5 . . no
C17 C19 H70 109.5 . . no
H69 C19 H70 109.5 . . no
C17 C19 H71 109.5 . . no
H69 C19 H71 109.5 . . no
H70 C19 H71 109.5 . . no
C18 C22 H72 109.5 . . no
C18 C22 H73 109.5 . . no
H72 C22 H73 109.5 . . no
C18 C22 H74 109.5 . . no
H72 C22 H74 109.5 . . no
H73 C22 H74 109.5 . . no
O4 B2 O3 117.69(15) . . yes
O4 B2 C4 123.73(12) . . yes
O3 B2 C4 118.09(15) . . yes
B2 O3 C23 103.07(17) . . yes
C24 C23 C25 123.3(3) . . yes
C24 C23 O3 107.20(16) . . yes
C25 C23 O3 102.3(2) . . yes
C24 C23 C26 120.4(3) . . yes
C25 C23 C26 97.0(2) . . yes
O3 C23 C26 103.9(2) . . yes
C23 C24 C28 124.1(2) . . yes
C23 C24 C27 103.4(3) . . yes
C28 C24 C27 110.5(3) . . yes
C23 C24 O4 105.8(2) . . yes
C28 C24 O4 111.2(2) . . yes
C27 C24 O4 98.80(17) . . yes
B2 O4 C24 105.45(16) . . yes
C23 C25 H51 109.5 . . no
C23 C25 H52 109.5 . . no
H51 C25 H52 109.5 . . no
C23 C25 H53 109.5 . . no
H51 C25 H53 109.5 . . no
H52 C25 H53 109.5 . . no
C23 C26 H39 109.5 . . no
C23 C26 H40 109.5 . . no
H39 C26 H40 109.5 . . no
C23 C26 H41 109.5 . . no
H39 C26 H41 109.5 . . no
H40 C26 H41 109.5 . . no
C24 C27 H54 109.5 . . no
C24 C27 H55 109.5 . . no
H54 C27 H55 109.5 . . no
C24 C27 H56 109.5 . . no
H54 C27 H56 109.5 . . no
H55 C27 H56 109.5 . . no
C24 C28 H48 109.5 . . no
C24 C28 H49 109.5 . . no
H48 C28 H49 109.5 . . no
C24 C28 H50 109.5 . . no
H48 C28 H50 109.5 . . no
H49 C28 H50 109.5 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.7162(10) . yes
S1 C1 1.7353(14) . yes
C1 C2 1.3474(12) . yes
C1 Si1 1.8728(13) . yes
C2 C3 1.4332(15) . yes
C2 H1 0.9300 . no
C3 C7 1.3879(15) . yes
C3 C4 1.4207(12) . yes
C4 C5 1.3768(15) . yes
C4 B1 1.428(3) . yes
C4 B2 1.603(2) . yes
C5 C6 1.4036(15) . yes
C5 H2 0.9300 . no
C6 C6 1.4179(14) 7_556 yes
C6 C7 1.4274(14) 7_556 yes
C7 C6 1.4274(14) 7_556 yes
Si1 C14 1.8706(18) . yes
Si1 C11 1.8804(16) . yes
Si1 C8 1.8928(13) . yes
C8 C9 1.491(2) . yes
C8 C10 1.499(2) . yes
C8 H3 0.9800 . no
C9 H4 0.9600 . no
C9 H5 0.9600 . no
C9 H6 0.9600 . no
C10 H7 0.9600 . no
C10 H8 0.9600 . no
C10 H9 0.9600 . no
C11 C12 1.510(2) . yes
C11 C13 1.5277(19) . yes
C11 H10 0.9800 . no
C12 H11 0.9600 . no
C12 H12 0.9600 . no
C12 H13 0.9600 . no
C13 H14 0.9600 . no
C13 H15 0.9600 . no
C13 H16 0.9600 . no
C14 C15 1.487(2) . yes
C14 C16 1.495(2) . yes
C14 H17 0.9800 . no
C15 H18 0.9600 . no
C15 H19 0.9600 . no
C15 H20 0.9600 . no
C16 H21 0.9600 . no
C16 H22 0.9600 . no
C16 H23 0.9600 . no
B1 O1 1.317(4) . yes
B1 O2 1.501(5) . yes
O1 C17 1.309(4) . yes
C17 C20 1.478(5) . yes
C17 C19 1.552(6) . yes
C17 C18 1.582(6) . yes
C18 O2 1.244(3) . yes
C18 C22 1.502(6) . yes
C18 C21 1.534(7) . yes
C19 H69 0.9600 . no
C19 H70 0.9600 . no
C19 H71 0.9600 . no
C20 H66 0.9600 . no
C20 H67 0.9600 . no
C20 H68 0.9600 . no
C21 H30 0.9600 . no
C21 H31 0.9600 . no
C21 H32 0.9600 . no
C22 H72 0.9600 . no
C22 H73 0.9600 . no
C22 H74 0.9600 . no
B2 O4 1.267(3) . yes
B2 O3 1.356(2) . yes
O3 C23 1.517(3) . yes
C23 C24 1.372(4) . yes
C23 C25 1.445(4) . yes
C23 C26 1.634(5) . yes
C24 C28 1.488(5) . yes
C24 C27 1.534(5) . yes
C24 O4 1.538(2) . yes
C25 H51 0.9600 . no
C25 H52 0.9600 . no
C25 H53 0.9600 . no
C26 H39 0.9600 . no
C26 H40 0.9600 . no
C26 H41 0.9600 . no
C27 H54 0.9600 . no
C27 H55 0.9600 . no
C27 H56 0.9600 . no
C28 H48 0.9600 . no
C28 H49 0.9600 . no
C28 H50 0.9600 . no
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_4
_geom_torsion_publ_flag
C7 S1 C1 C2 -0.36(7) . yes
C7 S1 C1 Si1 177.26(6) . yes
S1 C1 C2 C3 0.18(10) . yes
Si1 C1 C2 C3 -177.19(7) . yes
C1 C2 C3 C7 0.15(11) . yes
C1 C2 C3 C4 -179.74(9) . yes
C7 C3 C4 C5 2.20(13) . yes
C2 C3 C4 C5 -177.92(9) . yes
C7 C3 C4 B1 169.4(2) . yes
C2 C3 C4 B1 -10.7(3) . yes
C7 C3 C4 B2 -172.58(10) . yes
C2 C3 C4 B2 7.30(16) . yes
C3 C4 C5 C6 -0.98(13) . yes
B1 C4 C5 C6 -169.5(2) . yes
B2 C4 C5 C6 173.92(10) . yes
C4 C5 C6 C6 -0.56(15) 7_556 yes
C4 C5 C6 C7 -179.65(8) 7_556 yes
C4 C3 C7 C6 -1.96(12) 7_556 yes
C2 C3 C7 C6 178.13(7) 7_556 yes
C4 C3 C7 S1 179.49(7) . yes
C2 C3 C7 S1 -0.41(9) . yes
C1 S1 C7 C3 0.45(7) . yes
C1 S1 C7 C6 -178.04(7) 7_556 yes
C2 C1 Si1 C14 -14.94(10) . yes
S1 C1 Si1 C14 167.95(6) . yes
C2 C1 Si1 C11 104.05(10) . yes
S1 C1 Si1 C11 -73.07(7) . yes
C2 C1 Si1 C8 -139.02(10) . yes
S1 C1 Si1 C8 43.87(8) . yes
C14 Si1 C8 C9 -58.56(13) . yes
C1 Si1 C8 C9 59.40(13) . yes
C11 Si1 C8 C9 175.90(12) . yes
C14 Si1 C8 C10 70.81(14) . yes
C1 Si1 C8 C10 -171.23(12) . yes
C11 Si1 C8 C10 -54.73(14) . yes
C14 Si1 C11 C12 -178.11(8) . yes
C1 Si1 C11 C12 65.66(9) . yes
C8 Si1 C11 C12 -49.59(11) . yes
C14 Si1 C11 C13 56.46(13) . yes
C1 Si1 C11 C13 -59.77(13) . yes
C8 Si1 C11 C13 -175.03(12) . yes
C1 Si1 C14 C15 -60.48(10) . yes
C11 Si1 C14 C15 -177.89(9) . yes
C8 Si1 C14 C15 57.47(11) . yes
C1 Si1 C14 C16 168.53(9) . yes
C11 Si1 C14 C16 51.12(11) . yes
C8 Si1 C14 C16 -73.53(12) . yes
C5 C4 B1 O1 -12.3(6) . yes
C3 C4 B1 O1 -179.8(4) . yes
B2 C4 B1 O1 98.7(10) . yes
C5 C4 B1 O2 176.3(3) . yes
C3 C4 B1 O2 8.9(5) . yes
B2 C4 B1 O2 -72.6(6) . yes
C4 B1 O1 C17 -160.9(4) . yes
O2 B1 O1 C17 12.2(4) . yes
B1 O1 C17 C20 160.4(4) . yes
B1 O1 C17 C19 -94.8(4) . yes
B1 O1 C17 C18 -11.2(5) . yes
O1 C17 C18 O2 4.1(4) . yes
C20 C17 C18 O2 -167.2(4) . yes
C19 C17 C18 O2 97.4(3) . yes
O1 C17 C18 C22 -104.3(4) . yes
C20 C17 C18 C22 84.3(6) . yes
C19 C17 C18 C22 -11.1(4) . yes
O1 C17 C18 C21 138.6(3) . yes
C20 C17 C18 C21 -32.7(6) . yes
C19 C17 C18 C21 -128.1(4) . yes
C22 C18 O2 B1 122.6(4) . yes
C21 C18 O2 B1 -133.1(4) . yes
C17 C18 O2 B1 2.9(4) . yes
O1 B1 O2 C18 -8.7(4) . yes
C4 B1 O2 C18 165.0(4) . yes
C5 C4 B2 O4 -174.90(16) . yes
C3 C4 B2 O4 -0.2(2) . yes
B1 C4 B2 O4 108.4(7) . yes
C5 C4 B2 O3 -3.2(2) . yes
C3 C4 B2 O3 171.51(13) . yes
B1 C4 B2 O3 -79.8(7) . yes
O4 B2 O3 C23 -8.9(2) . yes
C4 B2 O3 C23 178.82(16) . yes
B2 O3 C23 C24 8.8(3) . yes
B2 O3 C23 C25 139.8(2) . yes
B2 O3 C23 C26 -119.7(2) . yes
C25 C23 C24 C28 105.8(4) . yes
O3 C23 C24 C28 -136.2(3) . yes
C26 C23 C24 C28 -17.9(4) . yes
C25 C23 C24 C27 -20.7(3) . yes
O3 C23 C24 C27 97.3(2) . yes
C26 C23 C24 C27 -144.4(3) . yes
C25 C23 C24 O4 -124.1(2) . yes
O3 C23 C24 O4 -6.1(3) . yes
C26 C23 C24 O4 112.2(3) . yes
O3 B2 O4 C24 5.3(2) . yes
C4 B2 O4 C24 177.11(17) . yes
C23 C24 O4 B2 1.1(3) . yes
C28 C24 O4 B2 138.3(3) . yes
C27 C24 O4 B2 -105.6(2) . yes
