# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_gp46
_database_code_depnum_ccdc_archive 'CCDC 1046950'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_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 "
_chemical_formula_moiety         '2(C24 H19 B O2 Si)'
_chemical_formula_sum            'C48 H38 B2 O4 Si2'
_chemical_formula_weight         756.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.918(2)
_cell_length_b                   12.032(3)
_cell_length_c                   17.307(4)
_cell_angle_alpha                102.339(3)
_cell_angle_beta                 92.109(3)
_cell_angle_gamma                100.314(3)
_cell_volume                     1978.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.931
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7204
_reflns_number_total             8908
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.029
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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_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
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gp47
_database_code_depnum_ccdc_archive 'CCDC 1046951'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT395_gp47                
;
PROBLEM: Deviating  X-O-Y  Angle from 120 Deg for     O2A      163.0 Degree
RESPONSE: O2 forms bond with Si and B and the angle obtained is
normal.
;
# end Validation Reply Form





_audit_creation_date             2014-12-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
'4,8-bis(4-ethylphenyl)-2,2,6,6-tetraphenyl-1,3,5,7,2,6,4,8-tetraoxadisiladiborocane '
_chemical_formula_moiety         '2(C20 H19 B O2 Si)'
_chemical_formula_sum            'C40 H38 B2 O4 Si2'
_chemical_formula_weight         660.50
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.349(2)
_cell_length_b                   12.040(3)
_cell_length_c                   16.080(3)
_cell_angle_alpha                86.890(2)
_cell_angle_beta                 82.970(2)
_cell_angle_gamma                83.983(2)
_cell_volume                     1785.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8798
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0726 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.9270.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.53
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21066
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6832
_reflns_number_total             8092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     584
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.029
_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)+(0.0538P)²+1.1126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7B-C4B \\sim C7A-C4A
 with sigma of 0.005
 C8B-C7B \\sim C8A-C7A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C15B \\sim
C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1B) = Uanis(C1A)
4. Rigid body (RIGU) restrains
 C15A, C16A, C17A, C18A, C19A, C20A, C15B, C16B, C17B, C18B, C19B, C20B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(C15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=1-FVAR(1)
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=1-FVAR(2)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB), C7B(H7BA,H7BB)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C2A(H2A), C3A(H3A),
  C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C10A(H10A),
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C16B(H16B), C17B(H17B), C18B(H18B),
 C19B(H19B), C20B(H20B)
6.c Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C15A(C16A,C17A,C18A,C19A,
 C20A), C15B(C16B,C17B,C18B,C19B,C20B)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.13934(4) 0.60045(3) 0.52285(3) 0.01495(10) Uani 1 1 d . . . . .
O1 O 0.03290(11) 0.35568(9) 0.46377(7) 0.0188(2) Uani 1 1 d . . . . .
O2 O 0.17821(12) 0.50869(9) 0.45055(7) 0.0209(2) Uani 1 1 d . . . . .
C1 C 0.27624(16) 0.33425(13) 0.37514(9) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.26340(17) 0.22468(13) 0.35372(10) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.1811 0.1886 0.3770 0.024 Uiso 1 1 calc R . . . .
C3 C 0.36903(18) 0.16817(13) 0.29902(10) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.3576 0.0941 0.2852 0.027 Uiso 1 1 calc R . . . .
C4 C 0.49211(17) 0.21827(14) 0.26378(10) 0.0220(3) Uani 1 1 d . . . . .
C5 C 0.50609(17) 0.32646(14) 0.28551(10) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.5893 0.3619 0.2629 0.027 Uiso 1 1 calc R . . . .
C6 C 0.39978(17) 0.38330(13) 0.33991(10) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.4114 0.4574 0.3535 0.024 Uiso 1 1 calc R . . . .
C7 C 0.6025(2) 0.15454(16) 0.20242(12) 0.0326(4) Uani 1 1 d . . . . .
H7A H 0.6491 0.0897 0.2329 0.039 Uiso 1 1 calc R . . . .
H7B H 0.5509 0.1251 0.1594 0.039 Uiso 1 1 calc R . . . .
C8 C 0.7192(3) 0.2217(2) 0.15854(16) 0.0527(6) Uani 1 1 d . . . . .
H8A H 0.7886 0.1730 0.1228 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.7695 0.2532 0.2004 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.6753 0.2824 0.1240 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.23743(16) 0.72361(12) 0.48793(9) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.17351(18) 0.81629(13) 0.44498(10) 0.0215(3) Uani 1 1 d . . . . .
H10 H 0.0763 0.8171 0.4331 0.026 Uiso 1 1 calc R . . . .
C11 C 0.25065(19) 0.90736(14) 0.41944(11) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.2058 0.9698 0.3904 0.030 Uiso 1 1 calc R . . . .
C12 C 0.39225(19) 0.90746(14) 0.43609(11) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.4448 0.9695 0.4180 0.031 Uiso 1 1 calc R . . . .
C13 C 0.45744(18) 0.81699(15) 0.47915(11) 0.0262(4) Uani 1 1 d . . . . .
H13 H 0.5545 0.8170 0.4911 0.031 Uiso 1 1 calc R . . . .
C14 C 0.38018(17) 0.72627(14) 0.50477(10) 0.0219(3) Uani 1 1 d . . . . .
H14 H 0.4254 0.6646 0.5344 0.026 Uiso 1 1 calc R . . . .
C15 C 0.19167(17) 0.53232(13) 0.62253(10) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.11247(19) 0.55850(15) 0.69998(10) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.0300 0.6120 0.7017 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1529(2) 0.50729(18) 0.77437(12) 0.0352(4) Uani 1 1 d . . . . .
H17 H 0.0973 0.5249 0.8263 0.042 Uiso 1 1 calc R . . . .
C18 C 0.2745(2) 0.43054(17) 0.77257(13) 0.0383(5) Uani 1 1 d . . . . .
H18 H 0.3029 0.3965 0.8235 0.046 Uiso 1 1 calc R . . . .
C19 C 0.3545(2) 0.40341(15) 0.69710(13) 0.0334(4) Uani 1 1 d . . . . .
H19 H 0.4377 0.3507 0.6961 0.040 Uiso 1 1 calc R . . . .
C20 C 0.31304(18) 0.45327(14) 0.62259(12) 0.0250(3) Uani 1 1 d . . . . .
H20 H 0.3678 0.4335 0.5709 0.030 Uiso 1 1 calc R . . . .
B1 B 0.15698(18) 0.40247(14) 0.43300(10) 0.0166(3) Uani 1 1 d . . . . .
Si1A Si 0.06878(5) -0.06183(3) 0.11287(3) 0.01781(11) Uani 1 1 d . . . . .
O1A O -0.00266(13) 0.15126(9) -0.05838(7) 0.0210(2) Uani 1 1 d . . . . .
O2A O 0.04755(14) 0.06329(9) 0.07133(7) 0.0268(3) Uani 1 1 d . . . . .
C1A C 0.1213(9) 0.2533(5) 0.0382(5) 0.0168(5) Uani 0.429(4) 1 d . U P A 1
C2A C 0.1391(6) 0.3442(5) -0.0178(4) 0.0210(10) Uani 0.429(4) 1 d G U P A 1
H2A H 0.1044 0.3453 -0.0710 0.025 Uiso 0.429(4) 1 calc R . P A 1
C3A C 0.2078(5) 0.4336(4) 0.0040(3) 0.0258(9) Uani 0.429(4) 1 d G U P A 1
H3A H 0.2199 0.4957 -0.0343 0.031 Uiso 0.429(4) 1 calc R . P A 1
C4A C 0.2586(5) 0.4320(4) 0.0818(3) 0.0288(9) Uani 0.429(4) 1 d DG U P A 1
C5A C 0.2408(8) 0.3411(4) 0.1378(4) 0.0264(10) Uani 0.429(4) 1 d G U P A 1
H5A H 0.2755 0.3401 0.1910 0.032 Uiso 0.429(4) 1 calc R . P A 1
C6A C 0.1721(11) 0.2518(5) 0.1160(5) 0.0235(9) Uani 0.429(4) 1 d G U P A 1
H6A H 0.1600 0.1896 0.1543 0.028 Uiso 0.429(4) 1 calc R . P A 1
C7A C 0.3327(6) 0.5309(5) 0.1062(4) 0.0370(10) Uani 0.429(4) 1 d D U P A 1
H7AA H 0.2519 0.5910 0.1125 0.044 Uiso 0.429(4) 1 calc R . P A 1
H7AB H 0.3528 0.5090 0.1642 0.044 Uiso 0.429(4) 1 calc R . P A 1
C8A C 0.4264(6) 0.5773(5) 0.0817(5) 0.0635(17) Uani 0.429(4) 1 d D U P A 1
H8AA H 0.4196 0.6481 0.1099 0.095 Uiso 0.429(4) 1 calc GR . P A 1
H8AB H 0.4260 0.5925 0.0212 0.095 Uiso 0.429(4) 1 calc GR . P A 1
H8AC H 0.5165 0.5323 0.0921 0.095 Uiso 0.429(4) 1 calc GR . P A 1
C1B C 0.1137(7) 0.2663(3) 0.0424(4) 0.0168(5) Uani 0.571(4) 1 d . U P A 2
C2B C 0.1060(5) 0.3608(4) -0.0111(3) 0.0236(9) Uani 0.571(4) 1 d G U P A 2
H2B H 0.0656 0.3588 -0.0623 0.028 Uiso 0.571(4) 1 calc R . P A 2
C3B C 0.1575(4) 0.4583(3) 0.0104(2) 0.0281(8) Uani 0.571(4) 1 d G U P A 2
H3B H 0.1522 0.5229 -0.0262 0.034 Uiso 0.571(4) 1 calc R . P A 2
C4B C 0.2166(4) 0.4613(2) 0.0854(2) 0.0299(8) Uani 0.571(4) 1 d DG U P A 2
C5B C 0.2243(6) 0.3668(3) 0.1389(3) 0.0249(8) Uani 0.571(4) 1 d G U P A 2
H5B H 0.2647 0.3688 0.1901 0.030 Uiso 0.571(4) 1 calc R . P A 2
C6B C 0.1729(7) 0.2693(3) 0.1174(3) 0.0186(7) Uani 0.571(4) 1 d G U P A 2
H6B H 0.1781 0.2047 0.1539 0.022 Uiso 0.571(4) 1 calc R . P A 2
C7B C 0.2698(7) 0.5687(4) 0.1125(3) 0.0472(10) Uani 0.571(4) 1 d D U P A 2
H7BA H 0.3766 0.5609 0.1000 0.057 Uiso 0.571(4) 1 calc R . P A 2
H7BB H 0.2329 0.6306 0.0754 0.057 Uiso 0.571(4) 1 calc R . P A 2
C8B C 0.2432(5) 0.5973(3) 0.1799(2) 0.0483(11) Uani 0.571(4) 1 d D U P A 2
H8BA H 0.1454 0.6363 0.1870 0.072 Uiso 0.571(4) 1 calc GR . P A 2
H8BB H 0.3132 0.6481 0.1912 0.072 Uiso 0.571(4) 1 calc GR . P A 2
H8BC H 0.2482 0.5321 0.2190 0.072 Uiso 0.571(4) 1 calc GR . P A 2
C9A C -0.03454(17) -0.06138(13) 0.21905(10) 0.0193(3) Uani 1 1 d . . . . .
C10A C -0.10355(19) -0.15373(15) 0.25284(11) 0.0265(4) Uani 1 1 d . . . . .
H10A H -0.0986 -0.2181 0.2206 0.032 Uiso 1 1 calc R . . . .
C11A C -0.1793(2) -0.15337(17) 0.33274(12) 0.0331(4) Uani 1 1 d . . . . .
H11A H -0.2255 -0.2171 0.3546 0.040 Uiso 1 1 calc R . . . .
C12A C -0.1876(2) -0.06027(17) 0.38055(11) 0.0319(4) Uani 1 1 d . . . . .
H12A H -0.2397 -0.0599 0.4351 0.038 Uiso 1 1 calc R . . . .
C13A C -0.1197(2) 0.03221(16) 0.34875(11) 0.0325(4) Uani 1 1 d . . . . .
H13A H -0.1250 0.0962 0.3815 0.039 Uiso 1 1 calc R . . . .
C14A C -0.0439(2) 0.03160(15) 0.26894(11) 0.0275(4) Uani 1 1 d . . . . .
H14A H 0.0027 0.0955 0.2477 0.033 Uiso 1 1 calc R . . . .
C15A C 0.2673(3) -0.0933(3) 0.1155(2) 0.0202(8) Uani 0.503(4) 1 d . U P B 1
C16A C 0.3606(3) -0.0851(3) 0.04169(17) 0.0317(8) Uani 0.503(4) 1 d G U P B 1
H16A H 0.3228 -0.0654 -0.0099 0.038 Uiso 0.503(4) 1 calc R . P B 1
C17A C 0.5094(3) -0.1056(3) 0.04336(18) 0.0383(8) Uani 0.503(4) 1 d G U P B 1
H17A H 0.5732 -0.1000 -0.0071 0.046 Uiso 0.503(4) 1 calc R . P B 1
C18A C 0.5647(3) -0.1344(3) 0.1188(2) 0.0337(8) Uani 0.503(4) 1 d G U P B 1
H18A H 0.6664 -0.1485 0.1200 0.040 Uiso 0.503(4) 1 calc R . P B 1
C19A C 0.4714(5) -0.1427(4) 0.19265(18) 0.0298(9) Uani 0.503(4) 1 d G U P B 1
H19A H 0.5092 -0.1623 0.2442 0.036 Uiso 0.503(4) 1 calc R . P B 1
C20A C 0.3226(5) -0.1221(4) 0.19098(18) 0.0221(8) Uani 0.503(4) 1 d G U P B 1
H20A H 0.2588 -0.1278 0.2414 0.026 Uiso 0.503(4) 1 calc R . P B 1
C15B C 0.2681(3) -0.1109(3) 0.1169(2) 0.0223(8) Uani 0.497(4) 1 d . U P B 2
C16B C 0.3552(3) -0.1506(3) 0.04626(17) 0.0311(8) Uani 0.497(4) 1 d G U P B 2
H16B H 0.3141 -0.1581 -0.0041 0.037 Uiso 0.497(4) 1 calc R . P B 2
C17B C 0.5025(3) -0.1793(3) 0.04928(18) 0.0373(8) Uani 0.497(4) 1 d G U P B 2
H17B H 0.5620 -0.2064 0.0010 0.045 Uiso 0.497(4) 1 calc R . P B 2
C18B C 0.5627(3) -0.1684(3) 0.1229(2) 0.0344(9) Uani 0.497(4) 1 d G U P B 2
H18B H 0.6633 -0.1880 0.1250 0.041 Uiso 0.497(4) 1 calc R . P B 2
C19B C 0.4756(5) -0.1287(4) 0.19357(18) 0.0277(9) Uani 0.497(4) 1 d G U P B 2
H19B H 0.5167 -0.1212 0.2439 0.033 Uiso 0.497(4) 1 calc R . P B 2
C20B C 0.3283(5) -0.1000(4) 0.19055(19) 0.0231(8) Uani 0.497(4) 1 d G U P B 2
H20B H 0.2688 -0.0729 0.2388 0.028 Uiso 0.497(4) 1 calc R . P B 2
B1A B 0.05122(18) 0.15270(14) 0.01662(10) 0.0160(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 O1 1.6333(12) 2_566 ?
Si1 O2 1.6299(12) . ?
Si1 C9 1.8504(15) . ?
Si1 C15 1.8565(17) . ?
O1 Si1 1.6333(12) 2_566 ?
O1 B1 1.369(2) . ?
O2 B1 1.364(2) . ?
C1 C2 1.402(2) . ?
C1 C6 1.397(2) . ?
C1 B1 1.556(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.390(2) . ?
C4 C7 1.515(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.399(2) . ?
C9 C14 1.398(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(2) . ?
C15 C20 1.403(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
Si1A O1A 1.6382(12) 2 ?
Si1A O2A 1.6173(12) . ?
Si1A C9A 1.8560(17) . ?
Si1A C15A 1.860(3) . ?
Si1A C15B 1.903(3) . ?
O1A Si1A 1.6382(12) 2 ?
O1A B1A 1.364(2) . ?
O2A B1A 1.353(2) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A B1A 1.512(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.531(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.109(6) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B B1A 1.635(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.536(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.145(5) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A C10A 1.395(2) . ?
C9A C14A 1.402(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.389(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.384(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.388(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?

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
O1 Si1 C9 106.89(6) 2_566 . ?
O1 Si1 C15 108.80(7) 2_566 . ?
O2 Si1 O1 112.52(6) . 2_566 ?
O2 Si1 C9 107.71(6) . . ?
O2 Si1 C15 107.50(7) . . ?
C9 Si1 C15 113.51(7) . . ?
B1 O1 Si1 135.23(11) . 2_566 ?
B1 O2 Si1 142.19(11) . . ?
C2 C1 B1 122.59(14) . . ?
C6 C1 C2 117.38(14) . . ?
C6 C1 B1 119.99(14) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.98(15) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.17(15) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 119.29(15) . . ?
C5 C4 C3 118.07(14) . . ?
C5 C4 C7 122.62(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.73(15) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.66(15) . . ?
C5 C6 H6 119.2 . . ?
C4 C7 H7A 108.5 . . ?
C4 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C4 115.04(16) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 122.29(12) . . ?
C14 C9 Si1 119.90(12) . . ?
C14 C9 C10 117.81(14) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.75(15) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.34(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.94(15) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.64(16) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.52(15) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 Si1 121.40(13) . . ?
C16 C15 C20 117.86(15) . . ?
C20 C15 Si1 120.74(13) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.96(18) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.88(19) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.29(17) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.91(18) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.09(17) . . ?
C19 C20 H20 119.5 . . ?
O1 B1 C1 119.57(14) . . ?
O2 B1 O1 121.68(14) . . ?
O2 B1 C1 118.74(14) . . ?
O1A Si1A C9A 107.65(7) 2 . ?
O1A Si1A C15A 112.12(12) 2 . ?
O1A Si1A C15B 107.25(12) 2 . ?
O2A Si1A O1A 111.02(6) . 2 ?
O2A Si1A C9A 107.77(7) . . ?
O2A Si1A C15A 105.47(12) . . ?
O2A Si1A C15B 111.43(12) . . ?
C9A Si1A C15A 112.76(12) . . ?
C9A Si1A C15B 111.69(12) . . ?
B1A O1A Si1A 138.01(11) . 2 ?
B1A O2A Si1A 163.00(12) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A B1A 122.0(5) . . ?
C6A C1A B1A 118.0(5) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 120.1(4) . . ?
C5A C4A C7A 119.9(4) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C4A C7A H7AA 102.6 . . ?
C4A C7A H7AB 102.6 . . ?
H7AA C7A H7AB 105.0 . . ?
C8A C7A C4A 138.0(6) . . ?
C8A C7A H7AA 102.6 . . ?
C8A C7A H7AB 102.6 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B B1A 119.3(3) . . ?
C6B C1B B1A 120.6(3) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C7B 121.4(3) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 118.5(3) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C7B H7BA 107.0 . . ?
C4B C7B H7BB 107.0 . . ?
H7BA C7B H7BB 106.7 . . ?
C8B C7B C4B 121.4(4) . . ?
C8B C7B H7BA 107.0 . . ?
C8B C7B H7BB 107.0 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C10A C9A Si1A 121.55(12) . . ?
C10A C9A C14A 117.49(15) . . ?
C14A C9A Si1A 120.95(13) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A C9A 121.29(16) . . ?
C11A C10A H10A 119.4 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.09(17) . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A C11A 119.84(17) . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 119.98(17) . . ?
C14A C13A H13A 120.0 . . ?
C9A C14A H14A 119.3 . . ?
C13A C14A C9A 121.31(16) . . ?
C13A C14A H14A 119.3 . . ?
C16A C15A Si1A 119.6(2) . . ?
C16A C15A C20A 120.0 . . ?
C20A C15A Si1A 120.4(2) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C16B C15B Si1A 121.1(2) . . ?
C16B C15B C20B 120.0 . . ?
C20B C15B Si1A 118.8(2) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
O1A B1A C1A 120.1(3) . . ?
O1A B1A C1B 119.4(2) . . ?
O2A B1A O1A 120.89(14) . . ?
O2A B1A C1A 119.0(3) . . ?
O2A B1A C1B 119.7(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 B1 O2 40.5(2) 2_566 . . . ?
Si1 O1 B1 C1 -138.32(13) 2_566 . . . ?
Si1 O2 B1 O1 31.3(3) . . . . ?
Si1 O2 B1 C1 -149.82(14) . . . . ?
Si1 C9 C10 C11 -179.82(13) . . . . ?
Si1 C9 C14 C13 179.65(13) . . . . ?
Si1 C15 C16 C17 -179.74(13) . . . . ?
Si1 C15 C20 C19 178.80(12) . . . . ?
O1 Si1 O2 B1 -67.14(19) 2_566 . . . ?
O1 Si1 C9 C10 -26.79(14) 2_566 . . . ?
O1 Si1 C9 C14 152.84(12) 2_566 . . . ?
O1 Si1 C15 C16 -23.92(14) 2_566 . . . ?
O1 Si1 C15 C20 156.58(12) 2_566 . . . ?
O2 Si1 C9 C10 94.36(13) . . . . ?
O2 Si1 C9 C14 -86.01(13) . . . . ?
O2 Si1 C15 C16 -146.04(12) . . . . ?
O2 Si1 C15 C20 34.46(14) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C1 B1 O1 -1.0(2) . . . . ?
C2 C1 B1 O2 -179.90(14) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C7 -178.25(16) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C3 C4 C7 C8 171.40(19) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C5 C4 C7 C8 -7.1(3) . . . . ?
C6 C1 C2 C3 -0.6(2) . . . . ?
C6 C1 B1 O1 176.65(14) . . . . ?
C6 C1 B1 O2 -2.2(2) . . . . ?
C7 C4 C5 C6 177.79(16) . . . . ?
C9 Si1 O2 B1 175.31(17) . . . . ?
C9 Si1 C15 C16 94.95(14) . . . . ?
C9 Si1 C15 C20 -84.55(14) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C9 C14 C13 -0.7(2) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C14 C9 C10 C11 0.5(2) . . . . ?
C15 Si1 O2 B1 52.64(19) . . . . ?
C15 Si1 C9 C10 -146.75(13) . . . . ?
C15 Si1 C9 C14 32.88(15) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C15 C20 C19 -0.7(2) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C15 0.8(3) . . . . ?
C20 C15 C16 C17 -0.2(2) . . . . ?
B1 C1 C2 C3 177.14(15) . . . . ?
B1 C1 C6 C5 -177.61(15) . . . . ?
Si1A O1A B1A O2A -6.0(3) 2 . . . ?
Si1A O1A B1A C1A 171.7(4) 2 . . . ?
Si1A O1A B1A C1B 177.0(3) 2 . . . ?
Si1A O2A B1A O1A 55.9(5) . . . . ?
Si1A O2A B1A C1A -121.8(5) . . . . ?
Si1A O2A B1A C1B -127.1(4) . . . . ?
Si1A C9A C10A C11A 179.24(14) . . . . ?
Si1A C9A C14A C13A -179.37(14) . . . . ?
Si1A C15A C16A C17A 178.3(2) . . . . ?
Si1A C15A C20A C19A -178.3(2) . . . . ?
Si1A C15B C16B C17B 175.9(2) . . . . ?
Si1A C15B C20B C19B -176.0(2) . . . . ?
O1A Si1A O2A B1A -55.7(4) 2 . . . ?
O1A Si1A C9A C10A 25.40(15) 2 . . . ?
O1A Si1A C9A C14A -155.73(13) 2 . . . ?
O1A Si1A C15A C16A 65.1(2) 2 . . . ?
O1A Si1A C15A C20A -116.58(18) 2 . . . ?
O2A Si1A C9A C10A 145.22(14) . . . . ?
O2A Si1A C9A C14A -35.92(15) . . . . ?
O2A Si1A C15A C16A -55.9(2) . . . . ?
O2A Si1A C15A C20A 122.48(18) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A B1A O1A -2.9(7) . . . . ?
C2A C1A B1A O2A 174.8(3) . . . . ?
C2A C1A B1A C1B -85(6) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7A -179.3(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7A C8A -56.9(11) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A C4A C7A C8A 123.8(9) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C1A B1A O1A 178.8(2) . . . . ?
C6A C1A B1A O2A -3.5(4) . . . . ?
C6A C1A B1A C1B 96(6) . . . . ?
C7A C4A C5A C6A 179.3(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B B1A O1A 2.4(4) . . . . ?
C2B C1B B1A O2A -174.7(2) . . . . ?
C2B C1B B1A C1A 102(6) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B -177.9(4) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7B C8B 135.6(5) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C5B C4B C7B C8B -42.3(7) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C1B B1A O1A -178.26(17) . . . . ?
C6B C1B B1A O2A 4.7(3) . . . . ?
C6B C1B B1A C1A -78(6) . . . . ?
C7B C4B C5B C6B 178.0(3) . . . . ?
C9A Si1A O2A B1A -173.4(4) . . . . ?
C9A Si1A C15A C16A -173.21(18) . . . . ?
C9A Si1A C15A C20A 5.1(2) . . . . ?
C9A C10A C11A C12A 0.0(3) . . . . ?
C10A C9A C14A C13A -0.5(3) . . . . ?
C10A C11A C12A C13A -0.3(3) . . . . ?
C11A C12A C13A C14A 0.2(3) . . . . ?
C12A C13A C14A C9A 0.2(3) . . . . ?
C14A C9A C10A C11A 0.3(3) . . . . ?
C15A Si1A O2A B1A 65.9(4) . . . . ?
C15A Si1A C9A C10A -98.79(18) . . . . ?
C15A Si1A C9A C14A 80.07(19) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C15B Si1A O2A B1A 63.7(4) . . . . ?
C15B Si1A C9A C10A -92.08(18) . . . . ?
C15B Si1A C9A C14A 86.79(18) . . . . ?
C15B Si1A C15A C16A 105(2) . . . . ?
C15B Si1A C15A C20A -76.4(19) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
B1A C1A C2A C3A -178.3(6) . . . . ?
B1A C1A C6A C5A 178.3(6) . . . . ?
B1A C1B C2B C3B 179.4(4) . . . . ?
B1A C1B C6B C5B -179.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gp53
_database_code_depnum_ccdc_archive 'CCDC 1046952'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
'4,8-di(naphthalen-2-yl)-2,2,6,6-tetraphenyl-1,3,5,7,2,6,4,8-tetraoxadisiladiborocane 4,8-di(naphthalen-2-yl)-2,2,6,6-tetraphenyl-1,3,5,7,2,6,4,8-tetraoxadisiladiborocane '
_chemical_formula_moiety         '2(C22 H17 B O2 Si)'
_chemical_formula_sum            'C44 H34 B2 O4 Si2'
_chemical_formula_weight         704.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.269(6)
_cell_length_b                   10.361(7)
_cell_length_c                   19.149(12)
_cell_angle_alpha                82.604(9)
_cell_angle_beta                 87.095(7)
_cell_angle_gamma                83.427(9)
_cell_volume                     1810.6(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1066
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.579
_cell_measurement_theta_min      2.424
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21130
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.994
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6039
_reflns_number_total             8155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.2011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Si1A-C11A \\sim Si1A-C11B
 with sigma of 0.02
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10
 with sigma of 0.1
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B
\\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C11B \\sim
C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C1B, C2B, C3B, C4B, C5B,
 C6B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C11A, C12A, C13A, C14A, C15A, C16A, C11B, C12B, C13B, C14B, C15B, C16B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
6. Same fragment restrains
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A}
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B}
7. Others
 Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C1A(H1A), C2A(H2A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A),
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C18A(H18A), C19A(H19A),
 C20A(H20A), C21A(H21A), C22A(H22A), C2B(H2B), C5B(H5B), C6B(H6B), C7B(H7B),
 C8B(H8B), C9B(H9B), C10B(H10B)
8.b Fitted hexagon refined as free rotating group:
 C11A(C12A,C13A,C14A,C15A,C16A), C11B(C12B,C13B,C14B,C15B,C16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.47366(8) 0.99157(7) 0.39720(4) 0.02720(18) Uani 1 1 d . . . . .
O1 O 0.4741(2) 0.87083(18) 0.58476(9) 0.0327(4) Uani 1 1 d . . . . .
O2 O 0.5191(2) 0.87911(17) 0.46167(9) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.3753(3) 0.7011(2) 0.52291(13) 0.0260(5) Uani 1 1 d D . . . .
C2 C 0.2902(3) 0.6577(2) 0.58032(14) 0.0296(6) Uani 1 1 d D . . . .
H2 H 0.2870 0.7005 0.6215 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2081(3) 0.5519(3) 0.57974(14) 0.0309(6) Uani 1 1 d D . . . .
C4 C 0.2180(3) 0.4852(3) 0.51954(14) 0.0313(6) Uani 1 1 d D . . . .
C5 C 0.3060(3) 0.5301(3) 0.46103(15) 0.0337(6) Uani 1 1 d D . . . .
H5 H 0.3130 0.4864 0.4201 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3805(3) 0.6348(3) 0.46261(14) 0.0319(6) Uani 1 1 d D . . . .
H6 H 0.4374 0.6643 0.4223 0.038 Uiso 1 1 calc R . . . .
C7 C 0.1125(4) 0.5106(3) 0.63672(16) 0.0425(7) Uani 1 1 d D . . . .
H7 H 0.1045 0.5536 0.6779 0.051 Uiso 1 1 calc R . . . .
C8 C 0.0326(4) 0.4100(3) 0.63256(18) 0.0478(8) Uani 1 1 d D . . . .
H8 H -0.0326 0.3848 0.6704 0.057 Uiso 1 1 calc R . . . .
C9 C 0.0450(4) 0.3437(3) 0.57362(17) 0.0447(8) Uani 1 1 d D . . . .
H9 H -0.0098 0.2721 0.5721 0.054 Uiso 1 1 calc R . . . .
C10 C 0.1347(3) 0.3803(3) 0.51824(17) 0.0406(7) Uani 1 1 d D . . . .
H10 H 0.1414 0.3345 0.4781 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2745(3) 1.0125(3) 0.38655(15) 0.0330(6) Uani 1 1 d . . . . .
C12 C 0.1814(4) 1.0829(4) 0.4298(2) 0.0558(9) Uani 1 1 d . . . . .
H12 H 0.2201 1.1216 0.4661 0.067 Uiso 1 1 calc R . . . .
C13 C 0.0342(4) 1.0982(4) 0.4216(3) 0.0729(13) Uani 1 1 d . . . . .
H13 H -0.0275 1.1490 0.4513 0.087 Uiso 1 1 calc R . . . .
C14 C -0.0244(4) 1.0405(4) 0.3706(3) 0.0653(11) Uani 1 1 d . . . . .
H14 H -0.1264 1.0518 0.3645 0.078 Uiso 1 1 calc R . . . .
C15 C 0.0652(4) 0.9667(4) 0.3290(2) 0.0542(9) Uani 1 1 d . . . . .
H15 H 0.0251 0.9246 0.2944 0.065 Uiso 1 1 calc R . . . .
C16 C 0.2131(4) 0.9524(3) 0.33638(17) 0.0448(8) Uani 1 1 d . . . . .
H16 H 0.2741 0.9009 0.3068 0.054 Uiso 1 1 calc R . . . .
C17 C 0.5732(3) 0.9492(3) 0.31570(14) 0.0324(6) Uani 1 1 d . . . . .
C18 C 0.5428(4) 1.0253(3) 0.25149(16) 0.0480(8) Uani 1 1 d . . . . .
H18 H 0.4725 1.0998 0.2502 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6142(5) 0.9934(4) 0.18959(17) 0.0577(10) Uani 1 1 d . . . . .
H19 H 0.5918 1.0453 0.1461 0.069 Uiso 1 1 calc R . . . .
C20 C 0.7168(4) 0.8872(4) 0.19121(18) 0.0558(10) Uani 1 1 d . . . . .
H20 H 0.7665 0.8664 0.1488 0.067 Uiso 1 1 calc R . . . .
C21 C 0.7482(4) 0.8112(4) 0.25297(18) 0.0543(9) Uani 1 1 d . . . . .
H21 H 0.8193 0.7373 0.2537 0.065 Uiso 1 1 calc R . . . .
C22 C 0.6763(3) 0.8419(3) 0.31474(16) 0.0402(7) Uani 1 1 d . . . . .
H22 H 0.6983 0.7878 0.3576 0.048 Uiso 1 1 calc R . . . .
B1 B 0.4592(3) 0.8214(3) 0.52336(15) 0.0269(6) Uani 1 1 d . . . . .
Si1A Si 0.08905(8) 1.14364(7) 0.04096(4) 0.02659(18) Uani 1 1 d D . . . .
O1A O -0.0355(2) 0.8505(2) 0.03853(10) 0.0437(5) Uani 1 1 d . . . . .
O2A O 0.1062(2) 0.99507(19) 0.08061(12) 0.0443(5) Uani 1 1 d . . . . .
C1A C 0.0455(7) 0.6390(5) 0.1438(3) 0.0322(11) Uani 0.569(4) 1 d D U P A 1
H1A H -0.0410 0.6372 0.1196 0.039 Uiso 0.569(4) 1 calc R . P A 1
C2A C 0.0976(6) 0.5292(5) 0.1850(3) 0.0372(12) Uani 0.569(4) 1 d D U P A 1
H2A H 0.0472 0.4535 0.1898 0.045 Uiso 0.569(4) 1 calc R . P A 1
C3A C 0.2266(8) 0.5280(7) 0.2205(4) 0.0343(17) Uani 0.569(4) 1 d D U P A 1
C4A C 0.2985(6) 0.6417(6) 0.2147(3) 0.0290(13) Uani 0.569(4) 1 d D U P A 1
C5A C 0.2350(7) 0.7574(6) 0.1714(3) 0.0277(11) Uani 0.569(4) 1 d D U P A 1
H5A H 0.2799 0.8360 0.1684 0.033 Uiso 0.569(4) 1 calc R . P A 1
C6A C 0.1126(8) 0.7564(8) 0.1348(5) 0.0263(16) Uani 0.569(4) 1 d D U P A 1
C7A C 0.2890(7) 0.4123(6) 0.2627(3) 0.0426(13) Uani 0.569(4) 1 d D U P A 1
H7A H 0.2423 0.3344 0.2679 0.051 Uiso 0.569(4) 1 calc R . P A 1
C8A C 0.4143(8) 0.4154(8) 0.2949(4) 0.0438(17) Uani 0.569(4) 1 d D U P A 1
H8A H 0.4567 0.3385 0.3221 0.053 Uiso 0.569(4) 1 calc R . P A 1
C9A C 0.4832(7) 0.5297(6) 0.2891(3) 0.0417(13) Uani 0.569(4) 1 d D U P A 1
H9A H 0.5709 0.5295 0.3128 0.050 Uiso 0.569(4) 1 calc R . P A 1
C10A C 0.4265(5) 0.6409(5) 0.2501(3) 0.0362(12) Uani 0.569(4) 1 d D U P A 1
H10A H 0.4739 0.7182 0.2469 0.043 Uiso 0.569(4) 1 calc R . P A 1
C11A C 0.2695(4) 1.1980(5) 0.0337(3) 0.034(2) Uani 0.569(4) 1 d D U P A 1
C12A C 0.2987(5) 1.3095(4) 0.0613(3) 0.0484(16) Uani 0.569(4) 1 d G U P A 1
H12A H 0.2245 1.3572 0.0866 0.058 Uiso 0.569(4) 1 calc R . P A 1
C13A C 0.4365(6) 1.3511(4) 0.0519(3) 0.072(2) Uani 0.569(4) 1 d G U P A 1
H13A H 0.4565 1.4273 0.0708 0.087 Uiso 0.569(4) 1 calc R . P A 1
C14A C 0.5450(5) 1.2812(5) 0.0149(3) 0.073(3) Uani 0.569(4) 1 d G U P A 1
H14A H 0.6392 1.3096 0.0085 0.088 Uiso 0.569(4) 1 calc R . P A 1
C15A C 0.5158(5) 1.1697(4) -0.0127(3) 0.076(2) Uani 0.569(4) 1 d G U P A 1
H15A H 0.5899 1.1220 -0.0381 0.091 Uiso 0.569(4) 1 calc R . P A 1
C16A C 0.3780(5) 1.1281(4) -0.0034(3) 0.0538(17) Uani 0.569(4) 1 d G U P A 1
H16A H 0.3580 1.0519 -0.0223 0.065 Uiso 0.569(4) 1 calc R . P A 1
C11B C 0.2704(7) 1.2083(8) 0.0343(4) 0.035(3) Uani 0.431(4) 1 d D U P A 2
C12B C 0.3077(8) 1.2674(8) 0.0910(4) 0.073(3) Uani 0.431(4) 1 d G U P A 2
H12B H 0.2430 1.2721 0.1309 0.087 Uiso 0.431(4) 1 calc R . P A 2
C13B C 0.4395(9) 1.3197(7) 0.0893(4) 0.083(3) Uani 0.431(4) 1 d G U P A 2
H13B H 0.4650 1.3601 0.1281 0.099 Uiso 0.431(4) 1 calc R . P A 2
C14B C 0.5342(8) 1.3129(10) 0.0309(5) 0.080(3) Uani 0.431(4) 1 d G U P A 2
H14B H 0.6243 1.3486 0.0298 0.096 Uiso 0.431(4) 1 calc R . P A 2
C15B C 0.4969(9) 1.2538(11) -0.0258(4) 0.103(4) Uani 0.431(4) 1 d G U P A 2
H15B H 0.5616 1.2491 -0.0657 0.124 Uiso 0.431(4) 1 calc R . P A 2
C16B C 0.3650(8) 1.2015(8) -0.0241(3) 0.089(3) Uani 0.431(4) 1 d G U P A 2
H16B H 0.3395 1.1611 -0.0629 0.107 Uiso 0.431(4) 1 calc R . P A 2
C17A C -0.0448(3) 1.2441(3) 0.09146(16) 0.0361(6) Uani 1 1 d . . . . .
C18A C -0.0949(5) 1.2024(4) 0.15851(19) 0.0611(11) Uani 1 1 d . . . . .
H18A H -0.0612 1.1178 0.1809 0.073 Uiso 1 1 calc R . . . .
C19A C -0.1988(5) 1.2873(6) 0.1947(3) 0.0846(16) Uani 1 1 d . . . . .
H19A H -0.2343 1.2603 0.2411 0.102 Uiso 1 1 calc R . . . .
C20A C -0.2445(5) 1.4070(5) 0.1608(3) 0.0879(17) Uani 1 1 d . . . . .
H20A H -0.3134 1.4633 0.1842 0.106 Uiso 1 1 calc R . . . .
C21A C -0.1970(5) 1.4485(5) 0.0964(3) 0.0823(14) Uani 1 1 d . . . . .
H21A H -0.2304 1.5336 0.0746 0.099 Uiso 1 1 calc R . . . .
C22A C -0.1002(4) 1.3686(4) 0.0615(2) 0.0561(9) Uani 1 1 d . . . . .
H22A H -0.0689 1.3988 0.0149 0.067 Uiso 1 1 calc R . . . .
B1A B 0.0647(4) 0.8743(3) 0.08225(15) 0.0292(6) Uani 1 1 d . . . . .
C1B C 0.1612(9) 0.7710(9) 0.1363(5) 0.0198(19) Uani 0.431(4) 1 d D U P A 2
C2B C 0.1251(7) 0.6465(6) 0.1514(3) 0.0222(13) Uani 0.431(4) 1 d D U P A 2
H2B H 0.0445 0.6229 0.1291 0.027 Uiso 0.431(4) 1 calc R . P A 2
C3B C 0.2020(9) 0.5516(8) 0.1987(4) 0.0230(18) Uani 0.431(4) 1 d D U P A 2
C4B C 0.3237(8) 0.5867(7) 0.2304(4) 0.0238(15) Uani 0.431(4) 1 d D U P A 2
C5B C 0.3584(6) 0.7183(6) 0.2147(3) 0.0249(13) Uani 0.431(4) 1 d D U P A 2
H5B H 0.4383 0.7442 0.2366 0.030 Uiso 0.431(4) 1 calc R . P A 2
C6B C 0.2800(7) 0.8072(7) 0.1692(3) 0.0239(14) Uani 0.431(4) 1 d D U P A 2
H6B H 0.3053 0.8942 0.1596 0.029 Uiso 0.431(4) 1 calc R . P A 2
C7B C 0.1626(8) 0.4241(6) 0.2164(3) 0.0370(16) Uani 0.431(4) 1 d D U P A 2
H7B H 0.0805 0.3996 0.1956 0.044 Uiso 0.431(4) 1 calc R . P A 2
C8B C 0.2397(9) 0.3352(7) 0.2628(3) 0.0425(18) Uani 0.431(4) 1 d D U P A 2
H8B H 0.2115 0.2495 0.2742 0.051 Uiso 0.431(4) 1 calc R . P A 2
C9B C 0.3606(11) 0.3706(8) 0.2936(5) 0.041(2) Uani 0.431(4) 1 d D U P A 2
H9B H 0.4134 0.3089 0.3266 0.050 Uiso 0.431(4) 1 calc R . P A 2
C10B C 0.4033(8) 0.4925(8) 0.2769(3) 0.0304(15) Uani 0.431(4) 1 d D U P A 2
H10B H 0.4878 0.5141 0.2969 0.036 Uiso 0.431(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 O1 1.639(2) 2_676 ?
Si1 O2 1.621(2) . ?
Si1 C11 1.853(3) . ?
Si1 C17 1.849(3) . ?
O1 Si1 1.640(2) 2_676 ?
O1 B1 1.361(3) . ?
O2 B1 1.374(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.414(4) . ?
C1 B1 1.544(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(4) . ?
C3 C4 1.412(4) . ?
C3 C7 1.424(4) . ?
C4 C5 1.413(4) . ?
C4 C10 1.407(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.355(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.357(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 C16 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(4) . ?
C17 C22 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
Si1A O1A 1.616(2) 2_575 ?
Si1A O2A 1.621(2) . ?
Si1A C11A 1.818(4) . ?
Si1A C11B 1.872(6) . ?
Si1A C17A 1.844(3) . ?
O1A Si1A 1.616(2) 2_575 ?
O1A B1A 1.345(4) . ?
O2A B1A 1.347(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.352(7) . ?
C1A C6A 1.416(8) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.404(8) . ?
C3A C4A 1.407(8) . ?
C3A C7A 1.437(8) . ?
C4A C5A 1.450(8) . ?
C4A C10A 1.395(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.366(7) . ?
C6A B1A 1.518(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.348(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.398(9) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.357(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
C17A C18A 1.376(5) . ?
C17A C22A 1.394(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.442(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.356(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.324(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.359(5) . ?
C22A H22A 0.9500 . ?
B1A C1B 1.614(10) . ?
C1B C2B 1.361(10) . ?
C1B C6B 1.406(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.404(9) . ?
C3B C4B 1.412(9) . ?
C3B C7B 1.405(9) . ?
C4B C5B 1.427(8) . ?
C4B C10B 1.402(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.356(8) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.360(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.399(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.361(10) . ?
C10B H10B 0.9500 . ?

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
O1 Si1 C11 109.43(12) 2_676 . ?
O1 Si1 C17 107.68(11) 2_676 . ?
O2 Si1 O1 107.84(10) . 2_676 ?
O2 Si1 C11 111.06(12) . . ?
O2 Si1 C17 109.12(13) . . ?
C17 Si1 C11 111.57(13) . . ?
B1 O1 Si1 133.08(18) . 2_676 ?
B1 O2 Si1 139.14(18) . . ?
C2 C1 C6 118.2(2) . . ?
C2 C1 B1 121.1(2) . . ?
C6 C1 B1 120.7(2) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.9(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C7 122.8(3) . . ?
C4 C3 C7 118.3(3) . . ?
C3 C4 C5 118.8(2) . . ?
C10 C4 C3 119.1(3) . . ?
C10 C4 C5 122.0(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C3 C7 H7 119.8 . . ?
C8 C7 C3 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C4 C10 H10 119.6 . . ?
C9 C10 C4 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 Si1 121.7(2) . . ?
C12 C11 C16 117.5(3) . . ?
C16 C11 Si1 120.8(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 Si1 119.9(3) . . ?
C22 C17 Si1 122.7(2) . . ?
C22 C17 C18 117.4(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.7(3) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
O1 B1 O2 119.7(2) . . ?
O1 B1 C1 120.2(2) . . ?
O2 B1 C1 120.1(2) . . ?
O1A Si1A O2A 111.58(12) 2_575 . ?
O1A Si1A C11A 106.60(19) 2_575 . ?
O1A Si1A C11B 107.0(3) 2_575 . ?
O1A Si1A C17A 109.31(14) 2_575 . ?
O2A Si1A C11A 106.69(18) . . ?
O2A Si1A C11B 109.1(3) . . ?
O2A Si1A C17A 108.69(14) . . ?
C11A Si1A C17A 113.99(19) . . ?
C17A Si1A C11B 111.2(3) . . ?
B1A O1A Si1A 148.9(2) . 2_575 ?
B1A O2A Si1A 145.1(2) . . ?
C2A C1A H1A 118.1 . . ?
C2A C1A C6A 123.8(6) . . ?
C6A C1A H1A 118.1 . . ?
C1A C2A H2A 120.3 . . ?
C1A C2A C3A 119.4(5) . . ?
C3A C2A H2A 120.3 . . ?
C2A C3A C4A 120.0(6) . . ?
C2A C3A C7A 121.5(6) . . ?
C4A C3A C7A 118.6(6) . . ?
C3A C4A C5A 118.0(5) . . ?
C10A C4A C3A 120.1(6) . . ?
C10A C4A C5A 122.0(5) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(6) . . ?
C6A C5A H5A 119.1 . . ?
C1A C6A B1A 123.9(6) . . ?
C5A C6A C1A 116.9(7) . . ?
C5A C6A B1A 119.0(5) . . ?
C3A C7A H7A 120.4 . . ?
C8A C7A C3A 119.3(6) . . ?
C8A C7A H7A 120.4 . . ?
C7A C8A H8A 119.4 . . ?
C7A C8A C9A 121.3(7) . . ?
C9A C8A H8A 119.4 . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A C8A 120.9(6) . . ?
C10A C9A H9A 119.6 . . ?
C4A C10A H10A 120.0 . . ?
C9A C10A C4A 119.9(5) . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A Si1A 121.7(3) . . ?
C12A C11A C16A 120.0 . . ?
C16A C11A Si1A 118.2(3) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C12B C11B Si1A 116.7(4) . . ?
C12B C11B C16B 120.0 . . ?
C16B C11B Si1A 123.3(4) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C18A C17A Si1A 123.2(3) . . ?
C18A C17A C22A 117.0(3) . . ?
C22A C17A Si1A 119.8(3) . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.8(4) . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A H19A 120.9 . . ?
C20A C19A C18A 118.2(4) . . ?
C20A C19A H19A 120.9 . . ?
C19A C20A H20A 118.7 . . ?
C21A C20A C19A 122.7(5) . . ?
C21A C20A H20A 118.7 . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.6(5) . . ?
C22A C21A H21A 120.2 . . ?
C17A C22A H22A 118.6 . . ?
C21A C22A C17A 122.7(4) . . ?
C21A C22A H22A 118.6 . . ?
O1A B1A O2A 121.0(3) . . ?
O1A B1A C6A 113.1(3) . . ?
O1A B1A C1B 128.4(4) . . ?
O2A B1A C6A 125.7(4) . . ?
O2A B1A C1B 110.4(4) . . ?
C2B C1B B1A 119.2(6) . . ?
C2B C1B C6B 119.2(7) . . ?
C6B C1B B1A 121.6(7) . . ?
C1B C2B H2B 118.6 . . ?
C1B C2B C3B 122.7(6) . . ?
C3B C2B H2B 118.6 . . ?
C2B C3B C4B 118.2(7) . . ?
C2B C3B C7B 123.1(6) . . ?
C7B C3B C4B 118.6(7) . . ?
C3B C4B C5B 118.1(6) . . ?
C10B C4B C3B 119.0(7) . . ?
C10B C4B C5B 122.8(6) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B C4B 121.6(5) . . ?
C6B C5B H5B 119.2 . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B C1B 120.1(7) . . ?
C5B C6B H6B 119.9 . . ?
C3B C7B H7B 119.4 . . ?
C8B C7B C3B 121.3(6) . . ?
C8B C7B H7B 119.4 . . ?
C7B C8B H8B 120.1 . . ?
C7B C8B C9B 119.7(7) . . ?
C9B C8B H8B 120.1 . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B C8B 120.7(7) . . ?
C10B C9B H9B 119.7 . . ?
C4B C10B H10B 119.7 . . ?
C9B C10B C4B 120.6(7) . . ?
C9B C10B H10B 119.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 B1 O2 13.4(4) 2_676 . . . ?
Si1 O1 B1 C1 -166.48(19) 2_676 . . . ?
Si1 O2 B1 O1 -91.4(3) . . . . ?
Si1 O2 B1 C1 88.5(3) . . . . ?
Si1 C11 C12 C13 179.9(3) . . . . ?
Si1 C11 C16 C15 179.3(3) . . . . ?
Si1 C17 C18 C19 -178.7(3) . . . . ?
Si1 C17 C22 C21 179.3(2) . . . . ?
O1 Si1 O2 B1 94.3(3) 2_676 . . . ?
O1 Si1 C11 C12 -39.9(3) 2_676 . . . ?
O1 Si1 C11 C16 143.0(2) 2_676 . . . ?
O1 Si1 C17 C18 -68.8(3) 2_676 . . . ?
O1 Si1 C17 C22 112.6(2) 2_676 . . . ?
O2 Si1 C11 C12 79.1(3) . . . . ?
O2 Si1 C11 C16 -98.0(3) . . . . ?
O2 Si1 C17 C18 174.4(2) . . . . ?
O2 Si1 C17 C22 -4.2(3) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C1 C2 C3 C7 -175.9(3) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 B1 O1 13.0(4) . . . . ?
C2 C1 B1 O2 -166.8(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C2 C3 C4 C10 -179.2(2) . . . . ?
C2 C3 C7 C8 178.1(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C10 C9 0.5(4) . . . . ?
C3 C7 C8 C9 1.5(5) . . . . ?
C4 C3 C7 C8 -0.4(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C5 C4 C10 C9 -176.3(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C1 B1 O1 -168.8(2) . . . . ?
C6 C1 B1 O2 11.3(4) . . . . ?
C7 C3 C4 C5 176.3(3) . . . . ?
C7 C3 C4 C10 -0.6(4) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C4 0.6(5) . . . . ?
C10 C4 C5 C6 177.2(3) . . . . ?
C11 Si1 O2 B1 -25.6(3) . . . . ?
C11 Si1 C17 C18 51.3(3) . . . . ?
C11 Si1 C17 C22 -127.3(2) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C11 C16 C15 2.0(5) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C16 C11 C12 C13 -2.9(6) . . . . ?
C17 Si1 O2 B1 -149.0(3) . . . . ?
C17 Si1 C11 C12 -159.0(3) . . . . ?
C17 Si1 C11 C16 23.9(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
B1 C1 C2 C3 177.2(2) . . . . ?
B1 C1 C6 C5 -179.2(3) . . . . ?
Si1A O1A B1A O2A 55.1(6) 2_575 . . . ?
Si1A O1A B1A C6A -129.5(5) 2_575 . . . ?
Si1A O1A B1A C1B -118.7(6) 2_575 . . . ?
Si1A O2A B1A O1A -4.0(6) . . . . ?
Si1A O2A B1A C6A -178.8(4) . . . . ?
Si1A O2A B1A C1B 170.8(5) . . . . ?
Si1A C11A C12A C13A -177.2(4) . . . . ?
Si1A C11A C16A C15A 177.3(4) . . . . ?
Si1A C11B C12B C13B -178.9(6) . . . . ?
Si1A C11B C16B C15B 178.9(6) . . . . ?
Si1A C17A C18A C19A 179.5(3) . . . . ?
Si1A C17A C22A C21A -178.8(3) . . . . ?
O1A Si1A O2A B1A -22.8(4) 2_575 . . . ?
O1A Si1A C11A C12A 117.8(3) 2_575 . . . ?
O1A Si1A C11A C16A -59.5(3) 2_575 . . . ?
O1A Si1A C11B C12B 151.7(3) 2_575 . . . ?
O1A Si1A C11B C16B -27.2(6) 2_575 . . . ?
O1A Si1A C17A C18A 134.3(3) 2_575 . . . ?
O1A Si1A C17A C22A -45.5(3) 2_575 . . . ?
O1A B1A C1B C2B -13.1(11) . . . . ?
O1A B1A C1B C6B 168.2(6) . . . . ?
O2A Si1A C11A C12A -122.9(3) . . . . ?
O2A Si1A C11A C16A 59.9(3) . . . . ?
O2A Si1A C11B C12B -87.5(3) . . . . ?
O2A Si1A C11B C16B 93.7(5) . . . . ?
O2A Si1A C17A C18A 12.3(3) . . . . ?
O2A Si1A C17A C22A -167.5(2) . . . . ?
O2A B1A C1B C2B 172.6(6) . . . . ?
O2A B1A C1B C6B -6.1(10) . . . . ?
C1A C2A C3A C4A 1.8(10) . . . . ?
C1A C2A C3A C7A -177.7(6) . . . . ?
C1A C6A B1A O1A -8.2(8) . . . . ?
C1A C6A B1A O2A 166.9(5) . . . . ?
C1A C6A B1A C1B -160(3) . . . . ?
C2A C1A C6A C5A -1.4(10) . . . . ?
C2A C1A C6A B1A 172.6(6) . . . . ?
C2A C3A C4A C5A -0.1(9) . . . . ?
C2A C3A C4A C10A 179.8(6) . . . . ?
C2A C3A C7A C8A 179.0(6) . . . . ?
C3A C4A C5A C6A -2.5(9) . . . . ?
C3A C4A C10A C9A 1.2(8) . . . . ?
C3A C7A C8A C9A 1.3(10) . . . . ?
C4A C3A C7A C8A -0.6(10) . . . . ?
C4A C5A C6A C1A 3.2(10) . . . . ?
C4A C5A C6A B1A -171.1(5) . . . . ?
C5A C4A C10A C9A -178.9(5) . . . . ?
C5A C6A B1A O1A 165.7(5) . . . . ?
C5A C6A B1A O2A -19.2(9) . . . . ?
C5A C6A B1A C1B 14.3(16) . . . . ?
C6A C1A C2A C3A -1.1(9) . . . . ?
C6A B1A C1B C2B 21.2(16) . . . . ?
C6A B1A C1B C6B -158(3) . . . . ?
C7A C3A C4A C5A 179.5(5) . . . . ?
C7A C3A C4A C10A -0.6(9) . . . . ?
C7A C8A C9A C10A -0.7(10) . . . . ?
C8A C9A C10A C4A -0.6(8) . . . . ?
C10A C4A C5A C6A 177.6(6) . . . . ?
C11A Si1A O2A B1A -138.9(4) . . . . ?
C11A Si1A C11B C12B -125(7) . . . . ?
C11A Si1A C11B C16B 56(7) . . . . ?
C11A Si1A C17A C18A -106.5(3) . . . . ?
C11A Si1A C17A C22A 73.7(3) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C11B Si1A O2A B1A -140.8(5) . . . . ?
C11B Si1A C11A C12A 20(7) . . . . ?
C11B Si1A C11A C16A -157(7) . . . . ?
C11B Si1A C17A C18A -107.8(4) . . . . ?
C11B Si1A C17A C22A 72.5(4) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
C17A Si1A O2A B1A 97.8(4) . . . . ?
C17A Si1A C11A C12A -2.9(4) . . . . ?
C17A Si1A C11A C16A 179.9(2) . . . . ?
C17A Si1A C11B C12B 32.4(4) . . . . ?
C17A Si1A C11B C16B -146.5(5) . . . . ?
C17A C18A C19A C20A 0.2(6) . . . . ?
C18A C17A C22A C21A 1.4(5) . . . . ?
C18A C19A C20A C21A -0.4(7) . . . . ?
C19A C20A C21A C22A 1.0(8) . . . . ?
C20A C21A C22A C17A -1.6(7) . . . . ?
C22A C17A C18A C19A -0.7(5) . . . . ?
B1A C1B C2B C3B -179.0(7) . . . . ?
B1A C1B C6B C5B 179.6(7) . . . . ?
C1B C2B C3B C4B -1.4(9) . . . . ?
C1B C2B C3B C7B 177.8(8) . . . . ?
C2B C1B C6B C5B 0.9(12) . . . . ?
C2B C3B C4B C5B 2.3(10) . . . . ?
C2B C3B C4B C10B -179.0(6) . . . . ?
C2B C3B C7B C8B -179.6(7) . . . . ?
C3B C4B C5B C6B -1.7(10) . . . . ?
C3B C4B C10B C9B -2.8(11) . . . . ?
C3B C7B C8B C9B 0.0(12) . . . . ?
C4B C3B C7B C8B -0.4(11) . . . . ?
C4B C5B C6B C1B 0.1(11) . . . . ?
C5B C4B C10B C9B 175.8(8) . . . . ?
C6B C1B C2B C3B -0.2(11) . . . . ?
C7B C3B C4B C5B -176.9(7) . . . . ?
C7B C3B C4B C10B 1.7(11) . . . . ?
C7B C8B C9B C10B -1.0(13) . . . . ?
C8B C9B C10B C4B 2.4(13) . . . . ?
C10B C4B C5B C6B 179.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
