# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_2_mo_cksi2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1913727'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2019-05-03 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 B N Si2'
_chemical_formula_weight         323.39

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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   8.8021(6)
_cell_length_b                   15.5028(10)
_cell_length_c                   27.4387(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3744.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    1351
_cell_measurement_theta_min      2.742
_cell_measurement_theta_max      29.175

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56173
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4669
_reflns_number_gt                3605
_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.
;

_vrf_PLAT911_2_mo_cksi2_0ma      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600  3 Report
RESPONSE:3 reflections omitted, because affected by the primary beam.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0389P)²+1.8728P] 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         4669
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.41375(17) 0.42632(10) 0.42964(6) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.35883(19) 0.43040(11) 0.47701(6) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.2752 0.4669 0.4844 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4254(2) 0.38140(12) 0.51393(7) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.3853 0.3837 0.5461 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5490(2) 0.32969(12) 0.50408(7) 0.0331(4) Uani 1 1 d . . . . .
H4 H 0.5927 0.2961 0.5294 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6104(2) 0.32617(11) 0.45733(7) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.6970 0.2915 0.4507 0.034 Uiso 1 1 calc R U . . .
C6 C 0.54288(17) 0.37417(10) 0.42053(6) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.58748(16) 0.37916(10) 0.36860(6) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.69799(18) 0.33149(11) 0.34463(7) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.7596 0.2918 0.3621 0.030 Uiso 1 1 calc R U . . .
C9 C 0.71749(19) 0.34258(11) 0.29474(7) 0.0283(4) Uani 1 1 d . . . . .
H9 H 0.7945 0.3111 0.2782 0.034 Uiso 1 1 calc R U . . .
C10 C 0.62596(19) 0.39898(11) 0.26889(7) 0.0260(4) Uani 1 1 d . . . . .
H10 H 0.6388 0.4052 0.2347 0.031 Uiso 1 1 calc R U . . .
C11 C 0.51468(18) 0.44679(10) 0.29319(6) 0.0206(3) Uani 1 1 d . . . . .
H11 H 0.4518 0.4852 0.2753 0.025 Uiso 1 1 calc R U . . .
C12 C 0.49492(17) 0.43876(10) 0.34323(6) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.50042(17) 0.65615(10) 0.34015(6) 0.0190(3) Uani 1 1 d . . . . .
H13A H 0.5306 0.6626 0.3743 0.029 Uiso 1 1 calc R U . . .
H13B H 0.5200 0.7101 0.3227 0.029 Uiso 1 1 calc R U . . .
H13C H 0.5592 0.6094 0.3252 0.029 Uiso 1 1 calc R U . . .
C14 C 0.22945(19) 0.62182(11) 0.27218(6) 0.0221(3) Uani 1 1 d . . . . .
H14A H 0.2532 0.5642 0.2595 0.033 Uiso 1 1 calc R U . . .
H14B H 0.2819 0.6654 0.2525 0.033 Uiso 1 1 calc R U . . .
H14C H 0.1196 0.6315 0.2705 0.033 Uiso 1 1 calc R U . . .
C15 C 0.19581(19) 0.72533(10) 0.36370(6) 0.0232(4) Uani 1 1 d . . . . .
H15A H 0.0857 0.7159 0.3631 0.035 Uiso 1 1 calc R U . . .
H15B H 0.2207 0.7769 0.3447 0.035 Uiso 1 1 calc R U . . .
H15C H 0.2295 0.7333 0.3974 0.035 Uiso 1 1 calc R U . . .
C16 C 0.03488(18) 0.40614(11) 0.40976(6) 0.0216(3) Uani 1 1 d . . . . .
H16A H 0.0504 0.3722 0.3800 0.032 Uiso 1 1 calc R U . . .
H16B H -0.0698 0.3987 0.4212 0.032 Uiso 1 1 calc R U . . .
H16C H 0.1055 0.3865 0.4350 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0378(2) 0.59007(11) 0.45175(6) 0.0259(4) Uani 1 1 d . . . . .
H17A H 0.1217 0.5817 0.4747 0.039 Uiso 1 1 calc R U . . .
H17B H -0.0580 0.5731 0.4672 0.039 Uiso 1 1 calc R U . . .
H17C H 0.0326 0.6510 0.4423 0.039 Uiso 1 1 calc R U . . .
C18 C -0.07492(18) 0.55134(12) 0.34943(7) 0.0253(4) Uani 1 1 d . . . . .
H18A H -0.0692 0.6133 0.3425 0.038 Uiso 1 1 calc R U . . .
H18B H -0.1765 0.5371 0.3616 0.038 Uiso 1 1 calc R U . . .
H18C H -0.0551 0.5188 0.3195 0.038 Uiso 1 1 calc R U . . .
N1 N 0.25415(14) 0.53671(8) 0.37168(4) 0.0143(3) Uani 1 1 d . . . . .
Si1 Si 0.29377(5) 0.63000(3) 0.33683(2) 0.01429(10) Uani 1 1 d . . . . .
Si2 Si 0.07017(5) 0.52242(3) 0.39647(2) 0.01615(11) Uani 1 1 d . . . . .
B1 B 0.37215(19) 0.47543(11) 0.38060(7) 0.0152(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
C1 C2 1.388(2) . ?
C1 C6 1.417(2) . ?
C1 B1 1.589(2) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.480(2) . ?
C7 C8 1.387(2) . ?
C7 C12 1.415(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 B1 1.594(2) . ?
C13 Si1 1.8658(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.8665(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.8632(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.8651(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.8660(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si2 1.8702(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 B1 1.429(2) . ?
N1 Si1 1.7684(13) . ?
N1 Si2 1.7705(13) . ?

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
C2 C1 C6 118.07(15) . . ?
C2 C1 B1 133.70(15) . . ?
C6 C1 B1 107.99(14) . . ?
C1 C2 C3 120.58(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.38(18) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.65(17) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.86(17) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.40(17) . . ?
C5 C6 C7 127.94(16) . . ?
C1 C6 C7 110.66(14) . . ?
C8 C7 C12 121.22(16) . . ?
C8 C7 C6 127.92(15) . . ?
C12 C7 C6 110.80(13) . . ?
C7 C8 C9 119.17(16) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.71(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.88(17) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.78(16) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 118.20(14) . . ?
C11 C12 B1 133.50(14) . . ?
C7 C12 B1 107.86(14) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B1 N1 Si1 119.55(10) . . ?
B1 N1 Si2 121.05(11) . . ?
Si1 N1 Si2 119.38(7) . . ?
N1 Si1 C15 110.08(7) . . ?
N1 Si1 C13 110.09(7) . . ?
C15 Si1 C13 105.04(8) . . ?
N1 Si1 C14 113.49(7) . . ?
C15 Si1 C14 106.84(8) . . ?
C13 Si1 C14 110.91(8) . . ?
N1 Si2 C16 110.39(7) . . ?
N1 Si2 C17 112.44(7) . . ?
C16 Si2 C17 111.03(8) . . ?
N1 Si2 C18 109.24(7) . . ?
C16 Si2 C18 104.65(8) . . ?
C17 Si2 C18 108.77(8) . . ?
N1 B1 C1 129.15(14) . . ?
N1 B1 C12 128.27(14) . . ?
C1 B1 C12 102.57(13) . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
