#------------------------------------------------------------------------------
#$Date: 2016-06-01 09:49:19 +0300 (Wed, 01 Jun 2016) $
#$Revision: 183210 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/53/7225391.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_7225391
loop_
_publ_author_name
'Mohan, Gopalakrishnan'
'Thirumoorthy, Krishnan'
'Bhuvanesh, Nattamai'
'Nallasamy, Palanisami'
_publ_section_title
;
 Eight Membered Cyclic-Borasiloxanes: Synthesis, Structural,
 Photophysical, Steric Strain and DFT calculations
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02080A
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H19 B O2 Si)'
_chemical_formula_sum            'C48 H38 B2 O4 Si2'
_chemical_formula_weight         756.58
_chemical_name_systematic
'4,8-di([1,1'-biphenyl]-2-yl)-2,2,6,6-tetraphenyl-1,3,5,7,2,6,4,8-tetraoxadisiladiborocane '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.339(3)
_cell_angle_beta                 92.109(3)
_cell_angle_gamma                100.314(3)
_cell_formula_units_Z            2
_cell_length_a                   9.918(2)
_cell_length_b                   12.032(3)
_cell_length_c                   17.307(4)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      2.334
_cell_volume                     1978.9(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22817
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.765
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1515 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.5821.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0571P)²+0.7957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7204
_reflns_number_total             8908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra02080a2.cif
_cod_data_source_block           gp46
_cod_database_code               7225391
_shelxl_version_number           2014-3
_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_max   0.935
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C2(H2), C12A(H12A), C23A(H23A), C2A(H2A), C11A(H11A), C20A(H20A),
 C14A(H14A), C5A(H5A), C21A(H21A), C18A(H18A), C3A(H3A), C24(H24), C22A(H22A),
 C8A(H8A), C20(H20), C5(H5), C3(H3), C17A(H17A), C18(H18), C14(H14), C10A(H10A),
  C4(H4), C15A(H15A), C12(H12), C8(H8), C9A(H9A), C4A(H4A), C16A(H16A),
 C23(H23), C17(H17), C21(H21), C15(H15), C16(H16), C11(H11), C10(H10), C9(H9),
 C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Si1A Si 0.04082(4) 0.15385(4) 0.47188(3) 0.01451(11) Uani 1 1 d .
Si1 Si 0.11829(5) 0.38471(4) 0.97145(3) 0.01519(11) Uani 1 1 d .
O2A O 0.17187(11) 0.10571(9) 0.50347(7) 0.0165(2) Uani 1 1 d .
O1A O 0.08936(12) -0.04969(10) 0.56314(7) 0.0184(3) Uani 1 1 d .
O1 O 0.03045(12) 0.66119(10) 0.99672(7) 0.0187(3) Uani 1 1 d .
O2 O 0.11363(12) 0.49554(10) 0.93190(7) 0.0195(3) Uani 1 1 d .
C19 C 0.15301(18) 0.26379(14) 0.89443(10) 0.0182(3) Uani 1 1 d .
C7A C 0.44212(17) 0.24229(15) 0.60361(10) 0.0192(3) Uani 1 1 d .
C19A C 0.09656(17) 0.21735(13) 0.38725(9) 0.0159(3) Uani 1 1 d .
C24A C 0.00348(18) 0.20998(14) 0.32300(10) 0.0187(3) Uani 1 1 d .
H24A H -0.0906 0.1773 0.3249 0.022 Uiso 1 1 calc R
C1 C 0.20589(16) 0.68361(14) 0.89397(10) 0.0165(3) Uani 1 1 d .
C6A C 0.45531(17) 0.12132(15) 0.60446(9) 0.0184(3) Uani 1 1 d .
C2 C 0.21720(17) 0.62643(15) 0.81522(10) 0.0195(3) Uani 1 1 d .
H2 H 0.1791 0.5461 0.7984 0.023 Uiso 1 1 calc R
C12A C 0.32868(18) 0.28723(15) 0.63207(10) 0.0202(4) Uani 1 1 d .
H12A H 0.2592 0.2403 0.6536 0.024 Uiso 1 1 calc R
C23A C 0.04598(18) 0.24966(15) 0.25614(10) 0.0208(4) Uani 1 1 d .
H23A H -0.0188 0.2437 0.2129 0.025 Uiso 1 1 calc R
C13 C 0.25219(17) 0.42969(14) 1.05577(10) 0.0188(3) Uani 1 1 d .
C13A C -0.01391(16) 0.25620(14) 0.55596(10) 0.0170(3) Uani 1 1 d .
C1A C 0.34415(17) 0.02686(14) 0.58252(9) 0.0165(3) Uani 1 1 d .
C6 C 0.26702(18) 0.80227(15) 0.91774(10) 0.0197(3) Uani 1 1 d .
C7 C 0.27017(19) 0.87098(15) 1.00073(10) 0.0219(4) Uani 1 1 d .
C2A C 0.36760(18) -0.08296(15) 0.58788(10) 0.0204(4) Uani 1 1 d .
H2A H 0.2931 -0.1472 0.5750 0.025 Uiso 1 1 calc R
C11A C 0.31548(19) 0.39901(15) 0.62948(10) 0.0238(4) Uani 1 1 d .
H11A H 0.2365 0.4277 0.6479 0.029 Uiso 1 1 calc R
C20A C 0.23385(18) 0.26759(14) 0.38301(10) 0.0199(3) Uani 1 1 d .
H20A H 0.2990 0.2749 0.4263 0.024 Uiso 1 1 calc R
C14A C -0.02594(18) 0.22955(15) 0.63078(10) 0.0208(4) Uani 1 1 d .
H14A H -0.0097 0.1567 0.6377 0.025 Uiso 1 1 calc R
C5A C 0.58362(18) 0.10194(17) 0.62914(10) 0.0244(4) Uani 1 1 d .
H5A H 0.6584 0.1657 0.6442 0.029 Uiso 1 1 calc R
C21A C 0.27623(19) 0.30687(15) 0.31641(11) 0.0226(4) Uani 1 1 d .
H21A H 0.3700 0.3403 0.3143 0.027 Uiso 1 1 calc R
C18A C -0.04162(18) 0.36301(15) 0.54757(11) 0.0218(4) Uani 1 1 d .
H18A H -0.0355 0.3830 0.4974 0.026 Uiso 1 1 calc R
C3A C 0.49557(19) -0.10098(17) 0.61137(10) 0.0250(4) Uani 1 1 d .
H3A H 0.5086 -0.1767 0.6132 0.030 Uiso 1 1 calc R
C24 C 0.27876(19) 0.27231(16) 0.85968(11) 0.0241(4) Uani 1 1 d .
H24 H 0.3457 0.3417 0.8753 0.029 Uiso 1 1 calc R
C22A C 0.18183(19) 0.29745(14) 0.25281(10) 0.0215(4) Uani 1 1 d .
H22A H 0.2111 0.3240 0.2071 0.026 Uiso 1 1 calc R
C8A C 0.54556(19) 0.31489(16) 0.57535(11) 0.0249(4) Uani 1 1 d .
H8A H 0.6249 0.2869 0.5569 0.030 Uiso 1 1 calc R
C20 C 0.0563(2) 0.16147(15) 0.86948(11) 0.0255(4) Uani 1 1 d .
H20 H -0.0294 0.1536 0.8925 0.031 Uiso 1 1 calc R
C5 C 0.3340(2) 0.85865(16) 0.86326(11) 0.0250(4) Uani 1 1 d .
H5 H 0.3757 0.9383 0.8796 0.030 Uiso 1 1 calc R
C3 C 0.28239(19) 0.68401(16) 0.76142(10) 0.0236(4) Uani 1 1 d .
H3 H 0.2869 0.6437 0.7083 0.028 Uiso 1 1 calc R
C17A C -0.0782(2) 0.44091(16) 0.61173(12) 0.0269(4) Uani 1 1 d .
H17A H -0.0974 0.5129 0.6049 0.032 Uiso 1 1 calc R
C18 C 0.34855(19) 0.36016(17) 1.06361(11) 0.0247(4) Uani 1 1 d .
H18 H 0.3454 0.2901 1.0252 0.030 Uiso 1 1 calc R
C14 C 0.25980(19) 0.53228(16) 1.11361(10) 0.0242(4) Uani 1 1 d .
H14 H 0.1952 0.5808 1.1098 0.029 Uiso 1 1 calc R
C10A C 0.4179(2) 0.46882(16) 0.59990(11) 0.0277(4) Uani 1 1 d .
H10A H 0.4089 0.5453 0.5974 0.033 Uiso 1 1 calc R
C4 C 0.3408(2) 0.80027(16) 0.78558(11) 0.0256(4) Uani 1 1 d .
H4 H 0.3855 0.8402 0.7490 0.031 Uiso 1 1 calc R
C15A C -0.06102(19) 0.30724(16) 0.69495(11) 0.0252(4) Uani 1 1 d .
H15A H -0.0675 0.2879 0.7453 0.030 Uiso 1 1 calc R
C12 C 0.32057(19) 0.83370(16) 1.06476(11) 0.0256(4) Uani 1 1 d .
H12 H 0.3484 0.7607 1.0562 0.031 Uiso 1 1 calc R
C8 C 0.2296(2) 0.97845(16) 1.01498(12) 0.0313(4) Uani 1 1 d .
H8 H 0.1947 1.0054 0.9720 0.038 Uiso 1 1 calc R
C9A C 0.5333(2) 0.42715(16) 0.57408(11) 0.0283(4) Uani 1 1 d .
H9A H 0.6047 0.4760 0.5553 0.034 Uiso 1 1 calc R
C4A C 0.60387(19) -0.00808(18) 0.63211(10) 0.0269(4) Uani 1 1 d .
H4A H 0.6920 -0.0195 0.6484 0.032 Uiso 1 1 calc R
C16A C -0.08660(19) 0.41336(16) 0.68519(11) 0.0272(4) Uani 1 1 d .
H16A H -0.1099 0.4670 0.7290 0.033 Uiso 1 1 calc R
C23 C 0.3068(2) 0.18106(17) 0.80284(11) 0.0280(4) Uani 1 1 d .
H23 H 0.3932 0.1875 0.7805 0.034 Uiso 1 1 calc R
C17 C 0.4488(2) 0.39178(19) 1.12659(12) 0.0320(4) Uani 1 1 d .
H17 H 0.5133 0.3434 1.1311 0.038 Uiso 1 1 calc R
C21 C 0.0837(2) 0.07083(17) 0.81138(12) 0.0345(5) Uani 1 1 d .
H21 H 0.0163 0.0021 0.7942 0.041 Uiso 1 1 calc R
C15 C 0.3604(2) 0.56392(17) 1.17636(11) 0.0304(4) Uani 1 1 d .
H15 H 0.3645 0.6339 1.2150 0.036 Uiso 1 1 calc R
B1A B 0.19578(19) 0.03003(15) 0.54825(10) 0.0150(4) Uani 1 1 d .
C16 C 0.4548(2) 0.49378(19) 1.18272(11) 0.0325(5) Uani 1 1 d .
H16 H 0.5237 0.5157 1.2256 0.039 Uiso 1 1 calc R
C11 C 0.3308(2) 0.90204(19) 1.14128(12) 0.0324(4) Uani 1 1 d .
H11 H 0.3658 0.8757 1.1845 0.039 Uiso 1 1 calc R
C10 C 0.2901(2) 1.00818(18) 1.15472(12) 0.0353(5) Uani 1 1 d .
H10 H 0.2967 1.0546 1.2070 0.042 Uiso 1 1 calc R
C9 C 0.2399(2) 1.04616(17) 1.09153(13) 0.0366(5) Uani 1 1 d .
H9 H 0.2123 1.1192 1.1005 0.044 Uiso 1 1 calc R
B1 B 0.11487(19) 0.61183(16) 0.94532(11) 0.0159(4) Uani 1 1 d .
C22 C 0.2091(2) 0.08066(17) 0.77861(11) 0.0321(5) Uani 1 1 d .
H22 H 0.2281 0.0183 0.7394 0.039 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'
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'
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
O2A Si1A C19A 106.45(7) . .
O2A Si1A C13A 108.96(7) . .
O1A Si1A O2A 112.07(6) 2_556 .
O1A Si1A C19A 106.08(7) 2_556 .
O1A Si1A C13A 108.42(7) 2_556 .
C19A Si1A C13A 114.91(7) . .
O1 Si1 C19 106.44(7) 2_567 .
O1 Si1 C13 109.57(7) 2_567 .
O2 Si1 O1 111.34(6) . 2_567
O2 Si1 C19 108.72(7) . .
O2 Si1 C13 108.32(7) . .
C19 Si1 C13 112.47(8) . .
B1A O2A Si1A 138.08(12) . .
B1A O1A Si1A 148.06(11) . 2_556
B1 O1 Si1 134.83(12) . 2_567
B1 O2 Si1 146.33(11) . .
C24 C19 Si1 120.53(13) . .
C20 C19 Si1 121.36(13) . .
C20 C19 C24 118.11(16) . .
C12A C7A C6A 121.47(15) . .
C12A C7A C8A 118.17(16) . .
C8A C7A C6A 120.35(16) . .
C24A C19A Si1A 120.55(13) . .
C24A C19A C20A 117.84(15) . .
C20A C19A Si1A 121.50(12) . .
C19A C24A H24A 119.4 . .
C23A C24A C19A 121.26(16) . .
C23A C24A H24A 119.4 . .
C2 C1 C6 117.69(15) . .
C2 C1 B1 116.41(15) . .
C6 C1 B1 125.67(15) . .
C1A C6A C7A 122.65(15) . .
C5A C6A C7A 118.03(16) . .
C5A C6A C1A 119.31(16) . .
C1 C2 H2 119.1 . .
C3 C2 C1 121.89(16) . .
C3 C2 H2 119.1 . .
C7A C12A H12A 119.4 . .
C11A C12A C7A 121.19(17) . .
C11A C12A H12A 119.4 . .
C24A C23A H23A 120.0 . .
C22A C23A C24A 119.93(16) . .
C22A C23A H23A 120.0 . .
C18 C13 Si1 120.23(13) . .
C18 C13 C14 117.89(16) . .
C14 C13 Si1 121.88(13) . .
C14A C13A Si1A 120.90(13) . .
C18A C13A Si1A 121.47(13) . .
C18A C13A C14A 117.61(15) . .
C6A C1A B1A 126.66(15) . .
C2A C1A C6A 117.68(15) . .
C2A C1A B1A 115.60(15) . .
C1 C6 C7 123.02(15) . .
C5 C6 C1 119.76(16) . .
C5 C6 C7 117.14(15) . .
C12 C7 C6 121.35(16) . .
C12 C7 C8 118.51(17) . .
C8 C7 C6 120.03(16) . .
C1A C2A H2A 118.8 . .
C3A C2A C1A 122.32(17) . .
C3A C2A H2A 118.8 . .
C12A C11A H11A 120.2 . .
C10A C11A C12A 119.69(17) . .
C10A C11A H11A 120.2 . .
C19A C20A H20A 119.5 . .
C21A C20A C19A 120.91(16) . .
C21A C20A H20A 119.5 . .
C13A C14A H14A 119.2 . .
C15A C14A C13A 121.52(16) . .
C15A C14A H14A 119.2 . .
C6A C5A H5A 119.3 . .
C4A C5A C6A 121.48(17) . .
C4A C5A H5A 119.3 . .
C20A C21A H21A 119.9 . .
C20A C21A C22A 120.17(17) . .
C22A C21A H21A 119.9 . .
C13A C18A H18A 119.5 . .
C17A C18A C13A 121.06(17) . .
C17A C18A H18A 119.5 . .
C2A C3A H3A 120.3 . .
C4A C3A C2A 119.50(17) . .
C4A C3A H3A 120.3 . .
C19 C24 H24 119.5 . .
C23 C24 C19 120.93(17) . .
C23 C24 H24 119.5 . .
C23A C22A C21A 119.89(16) . .
C23A C22A H22A 120.1 . .
C21A C22A H22A 120.1 . .
C7A C8A H8A 119.8 . .
C9A C8A C7A 120.50(17) . .
C9A C8A H8A 119.8 . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.83(18) . .
C21 C20 H20 119.6 . .
C6 C5 H5 119.5 . .
C4 C5 C6 121.06(17) . .
C4 C5 H5 119.5 . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.59(16) . .
C4 C3 H3 120.2 . .
C18A C17A H17A 120.0 . .
C16A C17A C18A 120.09(17) . .
C16A C17A H17A 120.0 . .
C13 C18 H18 119.4 . .
C17 C18 C13 121.13(18) . .
C17 C18 H18 119.4 . .
C13 C14 H14 119.6 . .
C15 C14 C13 120.89(18) . .
C15 C14 H14 119.6 . .
C11A C10A H10A 120.1 . .
C9A C10A C11A 119.90(18) . .
C9A C10A H10A 120.1 . .
C5 C4 H4 120.0 . .
C3 C4 C5 119.98(17) . .
C3 C4 H4 120.0 . .
C14A C15A H15A 120.2 . .
C16A C15A C14A 119.68(17) . .
C16A C15A H15A 120.2 . .
C7 C12 H12 119.6 . .
C7 C12 C11 120.72(18) . .
C11 C12 H12 119.6 . .
C7 C8 H8 119.8 . .
C9 C8 C7 120.46(19) . .
C9 C8 H8 119.8 . .
C8A C9A H9A 119.8 . .
C10A C9A C8A 120.49(18) . .
C10A C9A H9A 119.8 . .
C5A C4A H4A 120.2 . .
C3A C4A C5A 119.70(16) . .
C3A C4A H4A 120.2 . .
C17A C16A C15A 120.03(17) . .
C17A C16A H16A 120.0 . .
C15A C16A H16A 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 C24 119.98(18) . .
C22 C23 H23 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 C18 119.95(19) . .
C16 C17 H17 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.03(19) . .
C22 C21 H21 120.0 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.14(18) . .
C16 C15 H15 119.9 . .
O2A B1A O1A 119.99(15) . .
O2A B1A C1A 122.73(15) . .
O1A B1A C1A 117.25(14) . .
C17 C16 C15 120.01(18) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C12 C11 H11 119.9 . .
C10 C11 C12 120.29(19) . .
C10 C11 H11 119.9 . .
C11 C10 H10 120.2 . .
C9 C10 C11 119.50(18) . .
C9 C10 H10 120.2 . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.52(19) . .
C10 C9 H9 119.7 . .
O1 B1 O2 120.63(16) . .
O1 B1 C1 121.28(15) . .
O2 B1 C1 117.85(15) . .
C23 C22 C21 120.09(17) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1A O2A 1.6359(12) .
Si1A O1A 1.6259(12) 2_556
Si1A C19A 1.8497(17) .
Si1A C13A 1.8601(17) .
Si1 O1 1.6379(13) 2_567
Si1 O2 1.6306(13) .
Si1 C19 1.8429(17) .
Si1 C13 1.8571(18) .
O2A B1A 1.361(2) .
O1A Si1A 1.6258(12) 2_556
O1A B1A 1.365(2) .
O1 Si1 1.6378(13) 2_567
O1 B1 1.361(2) .
O2 B1 1.366(2) .
C19 C24 1.401(2) .
C19 C20 1.393(3) .
C7A C6A 1.488(2) .
C7A C12A 1.395(2) .
C7A C8A 1.398(3) .
C19A C24A 1.396(2) .
C19A C20A 1.399(2) .
C24A H24A 0.9500 .
C24A C23A 1.394(2) .
C1 C2 1.408(2) .
C1 C6 1.413(2) .
C1 B1 1.568(2) .
C6A C1A 1.410(2) .
C6A C5A 1.402(2) .
C2 H2 0.9500 .
C2 C3 1.387(3) .
C12A H12A 0.9500 .
C12A C11A 1.384(2) .
C23A H23A 0.9500 .
C23A C22A 1.375(3) .
C13 C18 1.399(2) .
C13 C14 1.402(2) .
C13A C14A 1.403(2) .
C13A C18A 1.397(2) .
C1A C2A 1.403(2) .
C1A B1A 1.576(2) .
C6 C7 1.493(2) .
C6 C5 1.396(2) .
C7 C12 1.390(3) .
C7 C8 1.397(3) .
C2A H2A 0.9500 .
C2A C3A 1.386(2) .
C11A H11A 0.9500 .
C11A C10A 1.384(3) .
C20A H20A 0.9500 .
C20A C21A 1.388(2) .
C14A H14A 0.9500 .
C14A C15A 1.389(2) .
C5A H5A 0.9500 .
C5A C4A 1.385(3) .
C21A H21A 0.9500 .
C21A C22A 1.391(3) .
C18A H18A 0.9500 .
C18A C17A 1.396(2) .
C3A H3A 0.9500 .
C3A C4A 1.379(3) .
C24 H24 0.9500 .
C24 C23 1.385(3) .
C22A H22A 0.9500 .
C8A H8A 0.9500 .
C8A C9A 1.382(3) .
C20 H20 0.9500 .
C20 C21 1.390(3) .
C5 H5 0.9500 .
C5 C4 1.387(3) .
C3 H3 0.9500 .
C3 C4 1.382(3) .
C17A H17A 0.9500 .
C17A C16A 1.382(3) .
C18 H18 0.9500 .
C18 C17 1.389(3) .
C14 H14 0.9500 .
C14 C15 1.388(3) .
C10A H10A 0.9500 .
C10A C9A 1.381(3) .
C4 H4 0.9500 .
C15A H15A 0.9500 .
C15A C16A 1.389(3) .
C12 H12 0.9500 .
C12 C11 1.391(3) .
C8 H8 0.9500 .
C8 C9 1.389(3) .
C9A H9A 0.9500 .
C4A H4A 0.9500 .
C16A H16A 0.9500 .
C23 H23 0.9500 .
C23 C22 1.381(3) .
C17 H17 0.9500 .
C17 C16 1.383(3) .
C21 H21 0.9500 .
C21 C22 1.382(3) .
C15 H15 0.9500 .
C15 C16 1.384(3) .
C16 H16 0.9500 .
C11 H11 0.9500 .
C11 C10 1.383(3) .
C10 H10 0.9500 .
C10 C9 1.381(3) .
C9 H9 0.9500 .
C22 H22 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
Si1A O2A B1A O1A 16.5(3) .
Si1A O2A B1A C1A -165.51(12) .
Si1A O1A B1A O2A 53.8(3) 2_556
Si1A O1A B1A C1A -124.32(19) 2_556
Si1A C19A C24A C23A -175.17(12) .
Si1A C19A C20A C21A 175.00(13) .
Si1A C13A C14A C15A 177.23(13) .
Si1A C13A C18A C17A -177.85(14) .
Si1 O1 B1 O2 -26.6(2) 2_567
Si1 O1 B1 C1 147.57(13) 2_567
Si1 O2 B1 O1 -48.6(3) .
Si1 O2 B1 C1 137.03(18) .
Si1 C19 C24 C23 178.76(14) .
Si1 C19 C20 C21 -179.95(15) .
Si1 C13 C18 C17 -179.47(15) .
Si1 C13 C14 C15 179.70(14) .
O2A Si1A C19A C24A 145.68(13) .
O2A Si1A C19A C20A -30.33(14) .
O2A Si1A C13A C14A -44.79(15) .
O2A Si1A C13A C18A 133.83(14) .
O1A Si1A O2A B1A -45.61(18) 2_556
O1A Si1A C19A C24A 26.15(14) 2_556
O1A Si1A C19A C20A -149.86(13) 2_556
O1A Si1A C13A C14A 77.43(15) 2_556
O1A Si1A C13A C18A -103.95(14) 2_556
O1 Si1 O2 B1 77.0(2) 2_567
O1 Si1 C19 C24 -174.80(13) 2_567
O1 Si1 C19 C20 4.73(16) 2_567
O1 Si1 C13 C18 105.89(14) 2_567
O1 Si1 C13 C14 -73.44(16) 2_567
O2 Si1 C19 C24 65.16(15) .
O2 Si1 C19 C20 -115.32(15) .
O2 Si1 C13 C18 -132.47(14) .
O2 Si1 C13 C14 48.20(16) .
C19 Si1 O2 B1 -166.1(2) .
C19 Si1 C13 C18 -12.29(17) .
C19 Si1 C13 C14 168.39(14) .
C19 C24 C23 C22 1.2(3) .
C19 C20 C21 C22 1.2(3) .
C7A C6A C1A C2A -178.13(15) .
C7A C6A C1A B1A 5.0(2) .
C7A C6A C5A C4A 179.53(16) .
C7A C12A C11A C10A -1.6(3) .
C7A C8A C9A C10A -0.7(3) .
C19A Si1A O2A B1A -161.17(16) .
C19A Si1A C13A C14A -164.11(13) .
C19A Si1A C13A C18A 14.51(17) .
C19A C24A C23A C22A -0.2(3) .
C19A C20A C21A C22A 0.5(3) .
C24A C19A C20A C21A -1.1(2) .
C24A C23A C22A C21A -0.5(3) .
C1 C2 C3 C4 1.4(3) .
C1 C6 C7 C12 52.9(3) .
C1 C6 C7 C8 -130.96(19) .
C1 C6 C5 C4 0.6(3) .
C6A C7A C12A C11A -178.52(15) .
C6A C7A C8A C9A 179.65(16) .
C6A C1A C2A C3A -2.0(2) .
C6A C1A B1A O2A 30.5(2) .
C6A C1A B1A O1A -151.50(16) .
C6A C5A C4A C3A -0.8(3) .
C2 C1 C6 C7 -176.01(15) .
C2 C1 C6 C5 0.8(2) .
C2 C1 B1 O1 -140.37(16) .
C2 C1 B1 O2 34.0(2) .
C2 C3 C4 C5 0.1(3) .
C12A C7A C6A C1A 42.7(2) .
C12A C7A C6A C5A -136.51(17) .
C12A C7A C8A C9A -1.5(3) .
C12A C11A C10A C9A -0.8(3) .
C13 Si1 O2 B1 -43.6(2) .
C13 Si1 C19 C24 -54.80(16) .
C13 Si1 C19 C20 124.73(15) .
C13 C18 C17 C16 -0.2(3) .
C13 C14 C15 C16 -0.2(3) .
C13A Si1A O2A B1A 74.37(17) .
C13A Si1A C19A C24A -93.61(14) .
C13A Si1A C19A C20A 90.38(14) .
C13A C14A C15A C16A 0.8(3) .
C13A C18A C17A C16A 0.5(3) .
C1A C6A C5A C4A 0.3(2) .
C1A C2A C3A C4A 1.5(3) .
C6 C1 C2 C3 -1.8(2) .
C6 C1 B1 O1 34.0(2) .
C6 C1 B1 O2 -151.69(16) .
C6 C7 C12 C11 176.01(17) .
C6 C7 C8 C9 -176.13(18) .
C6 C5 C4 C3 -1.0(3) .
C7 C6 C5 C4 177.56(17) .
C7 C12 C11 C10 0.3(3) .
C7 C8 C9 C10 -0.2(3) .
C2A C1A B1A O2A -146.47(16) .
C2A C1A B1A O1A 31.6(2) .
C2A C3A C4A C5A -0.1(3) .
C11A C10A C9A C8A 1.9(3) .
C20A C19A C24A C23A 1.0(2) .
C20A C21A C22A C23A 0.4(3) .
C14A C13A C18A C17A 0.8(3) .
C14A C15A C16A C17A 0.5(3) .
C5A C6A C1A C2A 1.0(2) .
C5A C6A C1A B1A -175.82(15) .
C18A C13A C14A C15A -1.4(3) .
C18A C17A C16A C15A -1.2(3) .
C24 C19 C20 C21 -0.4(3) .
C24 C23 C22 C21 -0.4(3) .
C8A C7A C6A C1A -138.56(17) .
C8A C7A C6A C5A 42.3(2) .
C8A C7A C12A C11A 2.7(2) .
C20 C19 C24 C23 -0.8(3) .
C20 C21 C22 C23 -0.8(3) .
C5 C6 C7 C12 -124.01(19) .
C5 C6 C7 C8 52.1(2) .
C18 C13 C14 C15 0.4(3) .
C18 C17 C16 C15 0.4(3) .
C14 C13 C18 C17 -0.1(3) .
C14 C15 C16 C17 -0.1(3) .
C12 C7 C8 C9 0.1(3) .
C12 C11 C10 C9 -0.3(3) .
C8 C7 C12 C11 -0.2(3) .
B1A C1A C2A C3A 175.22(15) .
C11 C10 C9 C8 0.3(3) .
B1 C1 C2 C3 173.03(15) .
B1 C1 C6 C7 9.7(3) .
B1 C1 C6 C5 -173.46(16) .
