# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1901552'
loop_
_audit_author_name
_audit_author_address
'Kristen Bluer'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 B Si'
_chemical_formula_sum            'C22 H23 B Si'
_chemical_formula_weight         326.30

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2004(11)
_cell_length_b                   9.8166(16)
_cell_length_c                   13.857(2)
_cell_angle_alpha                86.856(5)
_cell_angle_beta                 79.281(5)
_cell_angle_gamma                74.582(5)
_cell_volume                     927.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.094
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_max          0.277
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.6881
_shelx_estimated_absorpt_T_max   0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14139
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3479
_reflns_number_gt                2368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.3580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3479
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 0.28298(9) 0.92547(7) 0.30402(5) 0.03053(19) Uani 1 1 d . . . . .
C5 C 0.8240(4) 0.5199(3) 0.42421(18) 0.0410(6) Uani 1 1 d . . . . .
H1 H 0.8818 0.4277 0.4464 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8644(3) 0.5550(2) 0.32696(17) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.9529 0.4865 0.2830 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7796(3) 0.6886(2) 0.28987(15) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.6473(3) 0.7871(2) 0.35657(15) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.5426(3) 0.9301(2) 0.32309(15) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.5296 1.0017 0.3742 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5659(3) 1.1418(2) 0.19126(15) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.5818(3) 1.2484(2) 0.24926(16) 0.0284(5) Uani 1 1 d . . . . .
H19 H 0.6306 1.2235 0.3087 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5282(3) 1.3899(2) 0.22252(18) 0.0346(6) Uani 1 1 d . . . . .
H18 H 0.5452 1.4601 0.2621 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4502(3) 1.4284(2) 0.13819(18) 0.0362(6) Uani 1 1 d . . . . .
H2 H 0.4114 1.5253 0.1202 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6124(3) 0.7491(2) 0.45600(16) 0.0355(6) Uani 1 1 d . . . . .
H4 H 0.5255 0.8163 0.5015 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6996(4) 0.6180(3) 0.48973(18) 0.0419(6) Uani 1 1 d . . . . .
H5 H 0.6744 0.5954 0.5576 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1776(4) 0.8169(3) 0.4023(2) 0.0551(8) Uani 1 1 d . . . . .
H9 H 0.0452 0.8177 0.3939 0.083 Uiso 1 1 calc R U . . .
H7 H 0.1720 0.8563 0.4666 0.083 Uiso 1 1 calc R U . . .
H8 H 0.2600 0.7196 0.3984 0.083 Uiso 1 1 calc R U . . .
C22 C 0.1221(3) 1.1088(3) 0.3123(2) 0.0496(7) Uani 1 1 d . . . . .
H10 H -0.0126 1.1067 0.3107 0.074 Uiso 1 1 calc R U . . .
H11 H 0.1679 1.1649 0.2568 0.074 Uiso 1 1 calc R U . . .
H12 H 0.1261 1.1515 0.3740 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3000(3) 0.8459(3) 0.18332(17) 0.0421(6) Uani 1 1 d . . . . .
H13 H 0.3992 0.7551 0.1774 0.063 Uiso 1 1 calc R U . . .
H14 H 0.3368 0.9096 0.1306 0.063 Uiso 1 1 calc R U . . .
H15 H 0.1729 0.8311 0.1782 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4287(3) 1.3260(2) 0.08021(17) 0.0325(6) Uani 1 1 d . . . . .
H17 H 0.3734 1.3523 0.0226 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4874(3) 1.1856(2) 0.10569(16) 0.0270(5) Uani 1 1 d . . . . .
H16 H 0.4744 1.1162 0.0641 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7719(3) 0.8680(2) 0.15159(15) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.8444(3) 0.9000(2) 0.05425(15) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.8036 0.9944 0.0313 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9722(3) 0.8003(2) -0.00947(16) 0.0279(5) Uani 1 1 d . . . . .
H23 H 1.0183 0.8252 -0.0751 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0318(3) 0.6636(2) 0.02407(16) 0.0300(5) Uani 1 1 d . . . . .
H22 H 1.1201 0.5936 -0.0189 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9648(3) 0.6272(2) 0.11904(16) 0.0277(5) Uani 1 1 d . . . . .
H21 H 1.0067 0.5319 0.1400 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8364(3) 0.7270(2) 0.18552(15) 0.0211(5) Uani 1 1 d . . . . .
B1 B 0.6292(3) 0.9823(2) 0.22218(18) 0.0222(5) 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 C21 1.854(2) . ?
Si1 C20 1.858(2) . ?
Si1 C22 1.860(2) . ?
Si1 C1 1.948(2) . ?
C5 C6 1.370(3) . ?
C5 C4 1.375(3) . ?
C5 H1 0.9500 . ?
C6 C7 1.405(3) . ?
C6 H3 0.9500 . ?
C7 C2 1.406(3) . ?
C7 C8 1.484(3) . ?
C2 C3 1.402(3) . ?
C2 C1 1.500(3) . ?
C1 B1 1.541(3) . ?
C1 H6 1.0000 . ?
C14 C15 1.394(3) . ?
C14 C19 1.405(3) . ?
C14 B1 1.570(3) . ?
C15 C16 1.388(3) . ?
C15 H19 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H18 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H2 0.9500 . ?
C3 C4 1.372(3) . ?
C3 H4 0.9500 . ?
C4 H5 0.9500 . ?
C20 H9 0.9800 . ?
C20 H7 0.9800 . ?
C20 H8 0.9800 . ?
C22 H10 0.9800 . ?
C22 H11 0.9800 . ?
C22 H12 0.9800 . ?
C21 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C18 C19 1.377(3) . ?
C18 H17 0.9500 . ?
C19 H16 0.9500 . ?
C13 C12 1.403(3) . ?
C13 C8 1.422(3) . ?
C13 B1 1.551(3) . ?
C12 C11 1.378(3) . ?
C12 H20 0.9500 . ?
C11 C10 1.379(3) . ?
C11 H23 0.9500 . ?
C10 C9 1.377(3) . ?
C10 H22 0.9500 . ?
C9 C8 1.401(3) . ?
C9 H21 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
C21 Si1 C20 108.80(13) . . ?
C21 Si1 C22 111.22(12) . . ?
C20 Si1 C22 108.52(13) . . ?
C21 Si1 C1 109.84(10) . . ?
C20 Si1 C1 109.70(10) . . ?
C22 Si1 C1 108.73(11) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H1 120.0 . . ?
C4 C5 H1 120.0 . . ?
C5 C6 C7 122.4(2) . . ?
C5 C6 H3 118.8 . . ?
C7 C6 H3 118.8 . . ?
C6 C7 C2 117.5(2) . . ?
C6 C7 C8 121.18(19) . . ?
C2 C7 C8 121.26(18) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 119.9(2) . . ?
C7 C2 C1 121.33(18) . . ?
C2 C1 B1 117.00(18) . . ?
C2 C1 Si1 109.17(13) . . ?
B1 C1 Si1 102.12(13) . . ?
C2 C1 H6 109.4 . . ?
B1 C1 H6 109.4 . . ?
Si1 C1 H6 109.4 . . ?
C15 C14 C19 116.40(19) . . ?
C15 C14 B1 121.09(19) . . ?
C19 C14 B1 122.51(19) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H19 119.1 . . ?
C14 C15 H19 119.1 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H18 120.1 . . ?
C15 C16 H18 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H2 120.1 . . ?
C16 C17 H2 120.1 . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H4 118.9 . . ?
C2 C3 H4 118.9 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H5 120.4 . . ?
C5 C4 H5 120.4 . . ?
Si1 C20 H9 109.5 . . ?
Si1 C20 H7 109.5 . . ?
H9 C20 H7 109.5 . . ?
Si1 C20 H8 109.5 . . ?
H9 C20 H8 109.5 . . ?
H7 C20 H8 109.5 . . ?
Si1 C22 H10 109.5 . . ?
Si1 C22 H11 109.5 . . ?
H10 C22 H11 109.5 . . ?
Si1 C22 H12 109.5 . . ?
H10 C22 H12 109.5 . . ?
H11 C22 H12 109.5 . . ?
Si1 C21 H13 109.5 . . ?
Si1 C21 H14 109.5 . . ?
H13 C21 H14 109.5 . . ?
Si1 C21 H15 109.5 . . ?
H13 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H17 120.0 . . ?
C17 C18 H17 120.0 . . ?
C18 C19 C14 122.1(2) . . ?
C18 C19 H16 119.0 . . ?
C14 C19 H16 119.0 . . ?
C12 C13 C8 118.12(19) . . ?
C12 C13 B1 121.81(18) . . ?
C8 C13 B1 120.05(19) . . ?
C11 C12 C13 122.7(2) . . ?
C11 C12 H20 118.6 . . ?
C13 C12 H20 118.6 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H23 120.7 . . ?
C10 C11 H23 120.7 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H22 119.6 . . ?
C11 C10 H22 119.6 . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H21 119.2 . . ?
C8 C9 H21 119.2 . . ?
C9 C8 C13 118.06(19) . . ?
C9 C8 C7 120.88(19) . . ?
C13 C8 C7 120.95(18) . . ?
C1 B1 C13 116.50(19) . . ?
C1 B1 C14 121.17(19) . . ?
C13 B1 C14 122.25(19) . . ?

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
C4 C5 C6 C7 -1.4(4) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
C5 C6 C7 C8 175.8(2) . . . . ?
C6 C7 C2 C3 2.1(3) . . . . ?
C8 C7 C2 C3 -174.36(18) . . . . ?
C6 C7 C2 C1 -177.19(18) . . . . ?
C8 C7 C2 C1 6.3(3) . . . . ?
C3 C2 C1 B1 162.30(19) . . . . ?
C7 C2 C1 B1 -18.4(3) . . . . ?
C3 C2 C1 Si1 -82.4(2) . . . . ?
C7 C2 C1 Si1 96.9(2) . . . . ?
C19 C14 C15 C16 -1.8(3) . . . . ?
B1 C14 C15 C16 179.4(2) . . . . ?
C14 C15 C16 C17 2.4(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C7 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C3 C4 177.8(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C6 C5 C4 C3 2.1(4) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C14 1.5(3) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
B1 C14 C19 C18 178.70(19) . . . . ?
C8 C13 C12 C11 1.0(3) . . . . ?
B1 C13 C12 C11 179.59(19) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C12 C11 C10 C9 0.2(3) . . . . ?
C11 C10 C9 C8 -0.9(3) . . . . ?
C10 C9 C8 C13 1.6(3) . . . . ?
C10 C9 C8 C7 -174.59(19) . . . . ?
C12 C13 C8 C9 -1.6(3) . . . . ?
B1 C13 C8 C9 179.75(17) . . . . ?
C12 C13 C8 C7 174.58(17) . . . . ?
B1 C13 C8 C7 -4.1(3) . . . . ?
C6 C7 C8 C9 5.1(3) . . . . ?
C2 C7 C8 C9 -178.50(19) . . . . ?
C6 C7 C8 C13 -170.93(18) . . . . ?
C2 C7 C8 C13 5.4(3) . . . . ?
C2 C1 B1 C13 18.7(3) . . . . ?
Si1 C1 B1 C13 -100.37(17) . . . . ?
C2 C1 B1 C14 -164.54(17) . . . . ?
Si1 C1 B1 C14 76.4(2) . . . . ?
C12 C13 B1 C1 173.29(18) . . . . ?
C8 C13 B1 C1 -8.1(3) . . . . ?
C12 C13 B1 C14 -3.4(3) . . . . ?
C8 C13 B1 C14 175.20(18) . . . . ?
C15 C14 B1 C1 55.3(3) . . . . ?
C19 C14 B1 C1 -123.5(2) . . . . ?
C15 C14 B1 C13 -128.1(2) . . . . ?
C19 C14 B1 C13 53.1(3) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1901553'
loop_
_audit_author_name
_audit_author_address
'Kristen Bluer'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_4                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si1 Check
RESPONSE: There is a t-butyl group connected to Si1 and Si2. 
;
_vrf_PLAT911_4                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595          2 Report
RESPONSE: Crystal structure showing both monoclinic space groups I2/a and C2c. 
;
# Added during the CSD deposition process: Wednesday 06 March 2019 10:33 PM
# end Validation Reply Form



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H33 B Si2'
_chemical_formula_sum            'C26 H33 B Si2'
_chemical_formula_weight         412.51

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.718(4)
_cell_length_b                   10.3253(17)
_cell_length_c                   28.130(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.693(10)
_cell_angle_gamma                90
_cell_volume                     4999.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.09

_exptl_crystal_description       blocklike
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93120
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             4431
_reflns_number_gt                3629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+4.9407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4431
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004

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 0.14711(3) 0.62913(5) 0.15146(2) 0.03303(16) Uani 1 1 d . . . . .
Si2 Si -0.05348(3) 0.17534(5) 0.09564(2) 0.02924(15) Uani 1 1 d . . . . .
B1 B 0.03471(11) 0.41476(19) 0.10226(7) 0.0232(4) Uani 1 1 d . . . . .
C13 C 0.10627(10) 0.19618(16) 0.09317(6) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.11090(10) 0.45703(16) 0.14136(6) 0.0240(4) Uani 1 1 d . . . . .
H1 H 0.1525 0.4159 0.1279 0.029 Uiso 1 1 calc R U . . .
C7 C 0.13147(10) 0.23951(18) 0.18414(6) 0.0288(4) Uani 1 1 d . . . . .
C8 C 0.15259(10) 0.18108(16) 0.14078(7) 0.0276(4) Uani 1 1 d . . . . .
C14 C 0.03174(10) 0.27311(16) 0.08187(6) 0.0231(4) Uani 1 1 d . . . . .
H10 H 0.0184 0.2834 0.0455 0.028 Uiso 1 1 calc R U . . .
C9 C 0.21965(11) 0.10406(18) 0.14809(8) 0.0389(5) Uani 1 1 d . . . . .
H6 H 0.2510 0.0932 0.1803 0.047 Uiso 1 1 calc R U . . .
C2 C 0.11089(10) 0.37104(17) 0.18535(6) 0.0265(4) Uani 1 1 d . . . . .
C12 C 0.12923(11) 0.13235(17) 0.05486(7) 0.0331(4) Uani 1 1 d . . . . .
H9 H 0.0982 0.1408 0.0225 0.040 Uiso 1 1 calc R U . . .
C10 C 0.24097(12) 0.04368(19) 0.10942(9) 0.0458(6) Uani 1 1 d . . . . .
H7 H 0.2869 -0.0073 0.1151 0.055 Uiso 1 1 calc R U . . .
C11 C 0.19590(13) 0.05741(19) 0.06289(9) 0.0436(5) Uani 1 1 d . . . . .
H8 H 0.2103 0.0157 0.0362 0.052 Uiso 1 1 calc R U . . .
C3 C 0.08813(11) 0.4173(2) 0.22642(7) 0.0366(5) Uani 1 1 d . . . . .
H2 H 0.0724 0.5050 0.2273 0.044 Uiso 1 1 calc R U . . .
C6 C 0.13224(13) 0.1616(2) 0.22484(7) 0.0419(5) Uani 1 1 d . . . . .
H5 H 0.1480 0.0737 0.2246 0.050 Uiso 1 1 calc R U . . .
C4 C 0.08813(14) 0.3371(2) 0.26606(7) 0.0507(6) Uani 1 1 d . . . . .
H3 H 0.0725 0.3702 0.2938 0.061 Uiso 1 1 calc R U . . .
C5 C 0.11076(15) 0.2093(2) 0.26522(8) 0.0534(6) Uani 1 1 d . . . . .
H4 H 0.1114 0.1547 0.2925 0.064 Uiso 1 1 calc R U . . .
C17 C -0.13849(11) 0.59598(19) 0.01863(7) 0.0339(4) Uani 1 1 d . . . . .
H12 H -0.1625 0.6017 -0.0153 0.041 Uiso 1 1 calc R U . . .
C16 C -0.07573(10) 0.51455(17) 0.03465(6) 0.0286(4) Uani 1 1 d . . . . .
H11 H -0.0581 0.4632 0.0114 0.034 Uiso 1 1 calc R U . . .
C19 C -0.13114(11) 0.66071(19) 0.10102(7) 0.0378(5) Uani 1 1 d . . . . .
H14 H -0.1506 0.7096 0.1241 0.045 Uiso 1 1 calc R U . . .
C15 C -0.03731(10) 0.50560(16) 0.08430(6) 0.0243(4) Uani 1 1 d . . . . .
C18 C -0.16641(11) 0.66916(19) 0.05195(7) 0.0351(5) Uani 1 1 d . . . . .
H13 H -0.2097 0.7249 0.0410 0.042 Uiso 1 1 calc R U . . .
C20 C -0.06713(11) 0.58084(19) 0.11676(7) 0.0339(4) Uani 1 1 d . . . . .
H15 H -0.0429 0.5773 0.1507 0.041 Uiso 1 1 calc R U . . .
C21 C 0.14387(18) 0.6949(2) 0.08945(9) 0.0653(8) Uani 1 1 d . . . . .
H16 H 0.0898 0.6994 0.0706 0.098 Uiso 1 1 calc R U . . .
H18 H 0.1734 0.6380 0.0726 0.098 Uiso 1 1 calc R U . . .
H17 H 0.1667 0.7818 0.0924 0.098 Uiso 1 1 calc R U . . .
C22 C 0.09591(15) 0.7473(2) 0.18319(9) 0.0557(6) Uani 1 1 d . . . . .
H21 H 0.0966 0.7154 0.2161 0.084 Uiso 1 1 calc R U . . .
H19 H 0.0420 0.7571 0.1645 0.084 Uiso 1 1 calc R U . . .
H20 H 0.1223 0.8313 0.1856 0.084 Uiso 1 1 calc R U . . .
C23 C 0.24881(13) 0.6184(2) 0.18880(11) 0.0644(7) Uani 1 1 d . . . . .
H23 H 0.2488 0.5836 0.2212 0.097 Uiso 1 1 calc R U . . .
H22 H 0.2722 0.7049 0.1923 0.097 Uiso 1 1 calc R U . . .
H24 H 0.2789 0.5611 0.1725 0.097 Uiso 1 1 calc R U . . .
C24 C -0.14386(13) 0.2149(3) 0.04930(10) 0.0665(8) Uani 1 1 d . . . . .
H27 H -0.1858 0.1577 0.0537 0.100 Uiso 1 1 calc R U . . .
H26 H -0.1353 0.2027 0.0164 0.100 Uiso 1 1 calc R U . . .
H25 H -0.1582 0.3052 0.0533 0.100 Uiso 1 1 calc R U . . .
C25 C -0.07013(14) 0.2061(3) 0.15729(9) 0.0620(7) Uani 1 1 d . . . . .
H30 H -0.0229 0.1853 0.1822 0.093 Uiso 1 1 calc R U . . .
H29 H -0.1130 0.1517 0.1622 0.093 Uiso 1 1 calc R U . . .
H28 H -0.0833 0.2975 0.1601 0.093 Uiso 1 1 calc R U . . .
C26 C -0.03124(16) 0.0009(2) 0.09008(12) 0.0702(8) Uani 1 1 d . . . . .
H33 H 0.0163 -0.0214 0.1145 0.105 Uiso 1 1 calc R U . . .
H31 H -0.0239 -0.0163 0.0572 0.105 Uiso 1 1 calc R U . . .
H32 H -0.0744 -0.0516 0.0956 0.105 Uiso 1 1 calc R U . . .


_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 C21 1.860(2) . ?
Si1 C23 1.862(2) . ?
Si1 C22 1.868(2) . ?
Si1 C1 1.8878(17) . ?
Si2 C25 1.854(2) . ?
Si2 C24 1.855(2) . ?
Si2 C26 1.858(2) . ?
Si2 C14 1.9302(17) . ?
B1 C14 1.567(3) . ?
B1 C15 1.568(3) . ?
B1 C1 1.587(3) . ?
C13 C12 1.403(2) . ?
C13 C8 1.404(3) . ?
C13 C14 1.509(2) . ?
C1 C2 1.523(2) . ?
C7 C6 1.396(3) . ?
C7 C2 1.409(3) . ?
C7 C8 1.486(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.382(3) . ?
C2 C3 1.395(3) . ?
C12 C11 1.385(3) . ?
C10 C11 1.370(3) . ?
C3 C4 1.389(3) . ?
C6 C5 1.372(3) . ?
C4 C5 1.381(3) . ?
C17 C16 1.382(3) . ?
C17 C18 1.383(3) . ?
C16 C15 1.404(2) . ?
C19 C18 1.377(3) . ?
C19 C20 1.387(3) . ?
C15 C20 1.395(2) . ?

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
C21 Si1 C23 111.20(14) . . ?
C21 Si1 C22 107.40(12) . . ?
C23 Si1 C22 106.48(12) . . ?
C21 Si1 C1 105.56(9) . . ?
C23 Si1 C1 106.15(10) . . ?
C22 Si1 C1 120.03(10) . . ?
C25 Si2 C24 108.51(13) . . ?
C25 Si2 C26 109.19(14) . . ?
C24 Si2 C26 108.61(13) . . ?
C25 Si2 C14 113.79(9) . . ?
C24 Si2 C14 109.27(9) . . ?
C26 Si2 C14 107.37(10) . . ?
C14 B1 C15 119.08(15) . . ?
C14 B1 C1 117.36(15) . . ?
C15 B1 C1 123.54(15) . . ?
C12 C13 C8 118.05(17) . . ?
C12 C13 C14 118.94(16) . . ?
C8 C13 C14 122.96(15) . . ?
C2 C1 B1 103.83(13) . . ?
C2 C1 Si1 119.45(12) . . ?
B1 C1 Si1 124.48(12) . . ?
C6 C7 C2 119.19(18) . . ?
C6 C7 C8 118.93(17) . . ?
C2 C7 C8 121.88(15) . . ?
C9 C8 C13 119.07(17) . . ?
C9 C8 C7 118.60(17) . . ?
C13 C8 C7 122.29(16) . . ?
C13 C14 B1 117.53(14) . . ?
C13 C14 Si2 111.69(11) . . ?
B1 C14 Si2 112.01(12) . . ?
C10 C9 C8 121.3(2) . . ?
C3 C2 C7 118.51(17) . . ?
C3 C2 C1 121.94(17) . . ?
C7 C2 C1 119.51(15) . . ?
C11 C12 C13 121.89(19) . . ?
C11 C10 C9 119.97(19) . . ?
C10 C11 C12 119.69(19) . . ?
C4 C3 C2 121.0(2) . . ?
C5 C6 C7 121.4(2) . . ?
C5 C4 C3 120.1(2) . . ?
C6 C5 C4 119.7(2) . . ?
C16 C17 C18 120.05(17) . . ?
C17 C16 C15 121.84(17) . . ?
C18 C19 C20 120.04(18) . . ?
C20 C15 C16 116.41(16) . . ?
C20 C15 B1 121.86(15) . . ?
C16 C15 B1 121.72(15) . . ?
C19 C18 C17 119.63(17) . . ?
C19 C20 C15 122.00(17) . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



_chemical_properties_physical    Air-sensitive
