#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/45/4104580.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_4104580
loop_
_publ_author_name
'Wenjun Liu'
'Maren Pink'
'Dongwhan Lee'
_publ_section_title
;
 Conjugated Polymer Sensors Built on π-Extended Borasiloxane Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8703
_journal_page_last               8707
_journal_paper_doi               10.1021/ja902333p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C52 H62 B2 O12 S4 Si2, 2 C H2 Cl2'
_chemical_formula_sum            'C54 H68 B2 Cl4 O12 S4 Si2'
_chemical_formula_weight         1256.92
_chemical_name_systematic
; 
 ? 
;
_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                90.00
_cell_angle_beta                 93.186(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.156(8)
_cell_length_b                   11.041(2)
_cell_length_c                   14.632(3)
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.4
_cell_volume                     6155(2)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
'0.30 degree frames measured for 360 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32152
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, G. Sheldrick, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1087P)²+10.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                4458
_reflns_number_total             5447
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ja902333p_si_002.cif
_cod_data_source_block           08109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6154(2)
_cod_database_code               4104580
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 0.99666(4) 0.08803(17) 0.63563(10) 0.0654(5) Uani 1 1 d . . .
S2 S 0.93109(4) 0.21108(15) 0.39686(9) 0.0514(4) Uani 1 1 d . A .
Si1 Si 0.78326(3) 0.36927(10) -0.06407(8) 0.0325(3) Uani 1 1 d . . .
O1 O 1.07410(11) 0.1959(6) 0.4970(4) 0.0881(16) Uani 1 1 d . . .
O2 O 1.00673(11) 0.2409(5) 0.4011(3) 0.0835(15) Uani 1 1 d . . .
O5 O 0.79329(9) 0.3100(3) 0.0364(2) 0.0414(8) Uani 1 1 d . . .
O6 O 0.74789(9) 0.3088(3) -0.1115(2) 0.0428(8) Uani 1 1 d . . .
B1 B 0.78374(15) 0.2457(4) 0.1094(3) 0.0344(11) Uani 1 1 d . . .
C1 C 0.98220(15) 0.1517(6) 0.5325(4) 0.0535(13) Uani 1 1 d . . .
C2 C 1.03975(16) 0.1138(6) 0.6146(4) 0.0661(17) Uani 1 1 d . . .
H2A H 1.0506 0.1654 0.6638 0.079 Uiso 1 1 calc R . .
H2B H 1.0525 0.0357 0.6152 0.079 Uiso 1 1 calc R . .
C3 C 1.04281(17) 0.1678(7) 0.5343(5) 0.0677(17) Uani 1 1 d . . .
C4 C 1.06843(19) 0.2859(9) 0.4239(6) 0.101(3) Uani 1 1 d . . .
H4A H 1.0903 0.2970 0.3916 0.121 Uiso 1 1 calc R . .
H4B H 1.0620 0.3647 0.4506 0.121 Uiso 1 1 calc R . .
C5 C 1.03932(18) 0.2437(10) 0.3568(5) 0.096(3) Uani 1 1 d . . .
H5A H 1.0374 0.2994 0.3038 0.115 Uiso 1 1 calc R . .
H5B H 1.0448 0.1618 0.3341 0.115 Uiso 1 1 calc R . .
C6 C 1.01013(15) 0.1888(7) 0.4855(4) 0.0663(17) Uani 1 1 d . . .
C7 C 0.94532(15) 0.1540(5) 0.5029(3) 0.0485(13) Uani 1 1 d . . .
C8 C 0.91717(15) 0.1151(5) 0.5477(3) 0.0498(13) Uani 1 1 d . A .
O3 O 0.92020(10) 0.0677(4) 0.6353(2) 0.0584(11) Uani 1 1 d D . .
C9 C 0.8870(4) 0.060(2) 0.6759(11) 0.060(4) Uani 0.386(13) 1 d PD A 1
H9A H 0.8793 0.1412 0.6949 0.073 Uiso 0.386(13) 1 calc PR A 1
H9B H 0.8889 0.0071 0.7307 0.073 Uiso 0.386(13) 1 calc PR A 1
C10 C 0.8614(5) 0.0082(17) 0.6064(9) 0.062(4) Uani 0.386(13) 1 d PD A 1
H10A H 0.8709 -0.0687 0.5833 0.075 Uiso 0.386(13) 1 calc PR A 1
H10B H 0.8394 -0.0108 0.6361 0.075 Uiso 0.386(13) 1 calc PR A 1
O4 O 0.85363(9) 0.0876(4) 0.5307(2) 0.0497(9) Uani 1 1 d D . .
C9D C 0.8885(2) 0.0009(12) 0.6575(9) 0.060(4) Uani 0.614(13) 1 d PD A 2
H9D1 H 0.8887 -0.0124 0.7244 0.073 Uiso 0.614(13) 1 calc PR A 2
H9D2 H 0.8884 -0.0794 0.6273 0.073 Uiso 0.614(13) 1 calc PR A 2
C10D C 0.8561(3) 0.0678(14) 0.6272(6) 0.062(4) Uani 0.614(13) 1 d PD A 2
H10C H 0.8353 0.0213 0.6448 0.075 Uiso 0.614(13) 1 calc PR A 2
H10D H 0.8558 0.1469 0.6590 0.075 Uiso 0.614(13) 1 calc PR A 2
C11 C 0.88486(13) 0.1255(5) 0.4981(3) 0.0443(12) Uani 1 1 d . A .
C12 C 0.88764(13) 0.1773(5) 0.4139(3) 0.0440(12) Uani 1 1 d . . .
C13 C 0.86068(12) 0.2011(4) 0.3403(3) 0.0375(10) Uani 1 1 d . A .
C14 C 0.86671(13) 0.2833(4) 0.2705(3) 0.0400(11) Uani 1 1 d . . .
H14A H 0.8877 0.3300 0.2727 0.048 Uiso 1 1 calc R A .
C15 C 0.84200(12) 0.2968(4) 0.1980(3) 0.0379(11) Uani 1 1 d . A .
H15A H 0.8469 0.3513 0.1501 0.046 Uiso 1 1 calc R . .
C16 C 0.81073(12) 0.2342(4) 0.1927(3) 0.0330(10) Uani 1 1 d . . .
C17 C 0.80468(13) 0.1541(4) 0.2658(3) 0.0361(10) Uani 1 1 d . A .
H17A H 0.7833 0.1099 0.2652 0.043 Uiso 1 1 calc R . .
C18 C 0.82885(12) 0.1392(4) 0.3369(3) 0.0366(10) Uani 1 1 d . . .
H18A H 0.8239 0.0854 0.3852 0.044 Uiso 1 1 calc R A .
C19 C 0.77296(13) 0.5332(4) -0.0426(3) 0.0414(11) Uani 1 1 d . . .
C20 C 0.74387(17) 0.5344(5) 0.0249(4) 0.0617(16) Uani 1 1 d . . .
H20A H 0.7366 0.6181 0.0357 0.093 Uiso 1 1 calc R . .
H20B H 0.7526 0.4980 0.0829 0.093 Uiso 1 1 calc R . .
H20C H 0.7237 0.4878 -0.0004 0.093 Uiso 1 1 calc R . .
C21 C 0.80474(18) 0.5998(5) -0.0001(4) 0.0616(15) Uani 1 1 d . . .
H21A H 0.7974 0.6786 0.0230 0.092 Uiso 1 1 calc R . .
H21B H 0.8220 0.6119 -0.0465 0.092 Uiso 1 1 calc R . .
H21C H 0.8153 0.5518 0.0505 0.092 Uiso 1 1 calc R . .
C22 C 0.75902(19) 0.5953(5) -0.1300(4) 0.0620(16) Uani 1 1 d . . .
H22A H 0.7534 0.6798 -0.1168 0.093 Uiso 1 1 calc R . .
H22B H 0.7378 0.5535 -0.1541 0.093 Uiso 1 1 calc R . .
H22C H 0.7769 0.5925 -0.1756 0.093 Uiso 1 1 calc R . .
C23 C 0.82007(14) 0.3270(4) -0.1379(4) 0.0443(12) Uani 1 1 d . . .
C24 C 0.85505(16) 0.3782(7) -0.1023(5) 0.077(2) Uani 1 1 d . . .
H24A H 0.8740 0.3414 -0.1355 0.115 Uiso 1 1 calc R . .
H24B H 0.8587 0.3603 -0.0368 0.115 Uiso 1 1 calc R . .
H24C H 0.8552 0.4661 -0.1115 0.115 Uiso 1 1 calc R . .
C25 C 0.81270(19) 0.3691(6) -0.2372(4) 0.0631(17) Uani 1 1 d . . .
H25A H 0.8326 0.3473 -0.2736 0.095 Uiso 1 1 calc R . .
H25B H 0.8095 0.4571 -0.2384 0.095 Uiso 1 1 calc R . .
H25C H 0.7914 0.3296 -0.2629 0.095 Uiso 1 1 calc R . .
C26 C 0.8217(2) 0.1864(5) -0.1382(5) 0.076(2) Uani 1 1 d . . .
H26A H 0.8436 0.1600 -0.1642 0.115 Uiso 1 1 calc R . .
H26B H 0.8016 0.1542 -0.1752 0.115 Uiso 1 1 calc R . .
H26C H 0.8210 0.1562 -0.0753 0.115 Uiso 1 1 calc R . .
C1S C 0.5494(5) 0.8771(17) 0.7852(11) 0.141(6) Uiso 0.654(9) 1 d PDU B 1
H1S1 H 0.5308 0.8963 0.8273 0.169 Uiso 0.654(9) 1 calc PR B 1
H1S2 H 0.5478 0.7899 0.7697 0.169 Uiso 0.654(9) 1 calc PR B 1
Cl1S Cl 0.54353(19) 0.9668(6) 0.6825(5) 0.1537(18) Uiso 0.654(9) 1 d PDU B 1
Cl2S Cl 0.59110(14) 0.9091(4) 0.8391(5) 0.1161(12) Uiso 0.654(9) 1 d PDU B 1
C1D C 0.5680(10) 0.854(3) 0.7984(18) 0.141(6) Uiso 0.346(9) 1 d PDU B 2
H1D1 H 0.5786 0.7849 0.7671 0.169 Uiso 0.346(9) 1 calc PR B 2
H1D2 H 0.5473 0.8239 0.8291 0.169 Uiso 0.346(9) 1 calc PR B 2
Cl1D Cl 0.5541(4) 0.9622(12) 0.7158(10) 0.1537(18) Uiso 0.346(9) 1 d PDU B 2
Cl2D Cl 0.5993(3) 0.9112(8) 0.8837(9) 0.1161(12) Uiso 0.346(9) 1 d PDU 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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 S1 C1 92.2(3) . .
C12 S2 C7 92.7(2) . .
O6 Si1 O5 111.52(18) . .
O6 Si1 C23 106.4(2) . .
O5 Si1 C23 105.8(2) . .
O6 Si1 C19 106.9(2) . .
O5 Si1 C19 106.0(2) . .
C23 Si1 C19 120.3(2) . .
C3 O1 C4 110.2(5) . .
C6 O2 C5 112.2(5) . .
B1 O5 Si1 149.6(3) . .
B1 O6 Si1 153.5(3) 7_655 .
O5 B1 O6 122.2(4) . 7_655
O5 B1 C16 117.8(4) . .
O6 B1 C16 120.0(4) 7_655 .
C6 C1 C7 128.1(5) . .
C6 C1 S1 110.0(4) . .
C7 C1 S1 121.7(4) . .
C3 C2 S1 111.5(5) . .
C3 C2 H2A 109.3 . .
S1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
S1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C2 C3 O1 125.0(6) . .
C2 C3 C6 113.5(6) . .
O1 C3 C6 121.4(6) . .
O1 C4 C5 109.7(7) . .
O1 C4 H4A 109.7 . .
C5 C4 H4A 109.7 . .
O1 C4 H4B 109.7 . .
C5 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
O2 C5 C4 109.7(6) . .
O2 C5 H5A 109.7 . .
C4 C5 H5A 109.7 . .
O2 C5 H5B 109.7 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C1 C6 O2 123.1(5) . .
C1 C6 C3 112.7(6) . .
O2 C6 C3 124.1(6) . .
C8 C7 C1 129.1(5) . .
C8 C7 S2 109.3(4) . .
C1 C7 S2 121.6(4) . .
C7 C8 O3 122.6(5) . .
C7 C8 C11 114.9(5) . .
O3 C8 C11 122.5(5) . .
C8 O3 C9 112.2(8) . .
C8 O3 C9D 111.6(6) . .
C9 O3 C9D 28.2(9) . .
O3 C9 C10 107.6(13) . .
O3 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
O3 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
O4 C10 C9 113.3(14) . .
O4 C10 H10A 108.9 . .
C9 C10 H10A 108.9 . .
O4 C10 H10B 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C11 O4 C10D 112.4(5) . .
C11 O4 C10 108.0(8) . .
C10D O4 C10 30.7(8) . .
O3 C9D C10D 111.4(9) . .
O3 C9D H9D1 109.3 . .
C10D C9D H9D1 109.3 . .
O3 C9D H9D2 109.3 . .
C10D C9D H9D2 109.3 . .
H9D1 C9D H9D2 108.0 . .
O4 C10D C9D 112.3(10) . .
O4 C10D H10C 109.1 . .
C9D C10D H10C 109.1 . .
O4 C10D H10D 109.1 . .
C9D C10D H10D 109.1 . .
H10C C10D H10D 107.9 . .
C12 C11 O4 123.5(5) . .
C12 C11 C8 113.0(5) . .
O4 C11 C8 123.5(4) . .
C11 C12 C13 130.4(5) . .
C11 C12 S2 110.1(4) . .
C13 C12 S2 119.5(4) . .
C18 C13 C14 118.2(4) . .
C18 C13 C12 120.7(4) . .
C14 C13 C12 121.0(5) . .
C15 C14 C13 119.8(5) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C16 C15 C14 122.6(4) . .
C16 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
C15 C16 C17 116.6(4) . .
C15 C16 B1 122.4(4) . .
C17 C16 B1 120.9(4) . .
C18 C17 C16 121.4(4) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 C13 121.3(4) . .
C17 C18 H18A 119.3 . .
C13 C18 H18A 119.3 . .
C21 C19 C22 111.1(5) . .
C21 C19 C20 108.8(5) . .
C22 C19 C20 107.9(5) . .
C21 C19 Si1 111.3(4) . .
C22 C19 Si1 111.1(3) . .
C20 C19 Si1 106.4(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C25 108.9(5) . .
C24 C23 C26 109.8(5) . .
C25 C23 C26 107.7(5) . .
C24 C23 Si1 112.5(4) . .
C25 C23 Si1 111.4(4) . .
C26 C23 Si1 106.4(4) . .
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 . .
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 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Cl2S C1S Cl1S 109.2(9) . .
Cl2S C1S H1S1 109.8 . .
Cl1S C1S H1S1 109.8 . .
Cl2S C1S H1S2 109.8 . .
Cl1S C1S H1S2 109.8 . .
H1S1 C1S H1S2 108.3 . .
Cl1D C1D Cl2D 114.0(15) . .
Cl1D C1D H1D1 108.8 . .
Cl2D C1D H1D1 108.8 . .
Cl1D C1D H1D2 108.8 . .
Cl2D C1D H1D2 108.8 . .
H1D1 C1D H1D2 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.713(7) .
S1 C1 1.727(6) .
S2 C12 1.731(5) .
S2 C7 1.734(5) .
Si1 O6 1.626(3) .
Si1 O5 1.635(3) .
Si1 C23 1.877(5) .
Si1 C19 1.882(5) .
O1 C3 1.376(8) .
O1 C4 1.467(9) .
O2 C6 1.363(7) .
O2 C5 1.434(8) .
O5 B1 1.350(6) .
O6 B1 1.350(7) 7_655
B1 O6 1.350(7) 7_655
B1 C16 1.556(7) .
C1 C6 1.363(8) .
C1 C7 1.449(8) .
C2 C3 1.328(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C6 1.421(9) .
C4 C5 1.514(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C8 1.358(8) .
C8 O3 1.383(6) .
C8 C11 1.400(7) .
O3 C9 1.432(13) .
O3 C9D 1.470(10) .
C9 C10 1.484(16) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O4 1.432(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O4 C11 1.373(6) .
O4 C10D 1.427(9) .
C9D C10D 1.486(13) .
C9D H9D1 0.9900 .
C9D H9D2 0.9900 .
C10D H10C 0.9900 .
C10D H10D 0.9900 .
C11 C12 1.367(7) .
C12 C13 1.472(7) .
C13 C18 1.392(7) .
C13 C14 1.394(7) .
C14 C15 1.388(7) .
C14 H14A 0.9500 .
C15 C16 1.378(7) .
C15 H15A 0.9500 .
C16 C17 1.416(6) .
C17 C18 1.362(7) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C21 1.521(8) .
C19 C22 1.521(7) .
C19 C20 1.527(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.515(8) .
C23 C25 1.537(8) .
C23 C26 1.554(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C1S Cl2S 1.770(13) .
C1S Cl1S 1.803(14) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C1D Cl1D 1.758(16) .
C1D Cl2D 1.790(17) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
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
O6 Si1 O5 B1 -17.8(7) . .
C23 Si1 O5 B1 -133.1(7) . .
C19 Si1 O5 B1 98.1(7) . .
O5 Si1 O6 B1 29.4(8) . 7_655
C23 Si1 O6 B1 144.3(7) . 7_655
C19 Si1 O6 B1 -86.0(8) . 7_655
Si1 O5 B1 O6 6.1(10) . 7_655
Si1 O5 B1 C16 -174.6(5) . .
C2 S1 C1 C6 0.7(6) . .
C2 S1 C1 C7 176.8(6) . .
C1 S1 C2 C3 0.2(6) . .
S1 C2 C3 O1 -177.4(6) . .
S1 C2 C3 C6 -1.0(9) . .
C4 O1 C3 C2 -162.6(8) . .
C4 O1 C3 C6 21.3(10) . .
C3 O1 C4 C5 -51.5(9) . .
C6 O2 C5 C4 -45.2(10) . .
O1 C4 C5 O2 66.0(10) . .
C7 C1 C6 O2 3.2(12) . .
S1 C1 C6 O2 179.0(6) . .
C7 C1 C6 C3 -177.2(6) . .
S1 C1 C6 C3 -1.4(8) . .
C5 O2 C6 C1 -165.3(8) . .
C5 O2 C6 C3 15.1(11) . .
C2 C3 C6 C1 1.6(10) . .
O1 C3 C6 C1 178.1(6) . .
C2 C3 C6 O2 -178.8(7) . .
O1 C3 C6 O2 -2.3(12) . .
C6 C1 C7 C8 178.4(7) . .
S1 C1 C7 C8 3.0(10) . .
C6 C1 C7 S2 -1.3(10) . .
S1 C1 C7 S2 -176.7(3) . .
C12 S2 C7 C8 -1.6(5) . .
C12 S2 C7 C1 178.1(5) . .
C1 C7 C8 O3 2.0(10) . .
S2 C7 C8 O3 -178.2(5) . .
C1 C7 C8 C11 -177.3(6) . .
S2 C7 C8 C11 2.4(7) . .
C7 C8 O3 C9 166.2(11) . .
C11 C8 O3 C9 -14.4(12) . .
C7 C8 O3 C9D -163.3(8) . .
C11 C8 O3 C9D 16.0(10) . .
C8 O3 C9 C10 45.2(19) . .
C9D O3 C9 C10 -49.3(16) . .
O3 C9 C10 O4 -68(2) . .
C9 C10 O4 C11 50.9(19) . .
C9 C10 O4 C10D -52.8(15) . .
C8 O3 C9D C10D -43.9(14) . .
C9 O3 C9D C10D 53.2(18) . .
C11 O4 C10D C9D -44.3(14) . .
C10 O4 C10D C9D 43.5(15) . .
O3 C9D C10D O4 60.4(17) . .
C10D O4 C11 C12 -164.1(8) . .
C10 O4 C11 C12 163.5(10) . .
C10D O4 C11 C8 15.8(10) . .
C10 O4 C11 C8 -16.6(11) . .
C7 C8 C11 C12 -2.1(8) . .
O3 C8 C11 C12 178.5(5) . .
C7 C8 C11 O4 178.0(5) . .
O3 C8 C11 O4 -1.4(9) . .
O4 C11 C12 C13 -2.2(10) . .
C8 C11 C12 C13 177.9(6) . .
O4 C11 C12 S2 -179.3(4) . .
C8 C11 C12 S2 0.8(6) . .
C7 S2 C12 C11 0.5(5) . .
C7 S2 C12 C13 -177.0(5) . .
C11 C12 C13 C18 -19.7(9) . .
S2 C12 C13 C18 157.2(4) . .
C11 C12 C13 C14 162.3(6) . .
S2 C12 C13 C14 -20.8(7) . .
C18 C13 C14 C15 -3.3(7) . .
C12 C13 C14 C15 174.8(5) . .
C13 C14 C15 C16 2.0(7) . .
C14 C15 C16 C17 0.1(7) . .
C14 C15 C16 B1 -177.5(4) . .
O5 B1 C16 C15 6.8(7) . .
O6 B1 C16 C15 -173.8(4) 7_655 .
O5 B1 C16 C17 -170.7(4) . .
O6 B1 C16 C17 8.6(7) 7_655 .
C15 C16 C17 C18 -0.7(7) . .
B1 C16 C17 C18 176.9(4) . .
C16 C17 C18 C13 -0.7(7) . .
C14 C13 C18 C17 2.7(7) . .
C12 C13 C18 C17 -175.4(5) . .
O6 Si1 C19 C21 -178.6(4) . .
O5 Si1 C19 C21 62.3(4) . .
C23 Si1 C19 C21 -57.4(5) . .
O6 Si1 C19 C22 -54.3(4) . .
O5 Si1 C19 C22 -173.3(4) . .
C23 Si1 C19 C22 67.0(5) . .
O6 Si1 C19 C20 62.9(4) . .
O5 Si1 C19 C20 -56.1(4) . .
C23 Si1 C19 C20 -175.8(4) . .
O6 Si1 C23 C24 179.6(4) . .
O5 Si1 C23 C24 -61.7(5) . .
C19 Si1 C23 C24 58.1(5) . .
O6 Si1 C23 C25 57.0(4) . .
O5 Si1 C23 C25 175.7(4) . .
C19 Si1 C23 C25 -64.5(5) . .
O6 Si1 C23 C26 -60.1(5) . .
O5 Si1 C23 C26 58.6(5) . .
C19 Si1 C23 C26 178.4(4) . .
