# 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_cu-1857
_database_code_depnum_ccdc_archive 'CCDC 1896328'
loop_
_audit_author_name
_audit_author_address
'Philipp Altmann'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H43 B N2 Si2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H43 B N2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         366.54
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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 0.0090 0.0039 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,y,-z
3 -x,-y,-z
4 1/2+x,-y,z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2+y,1/2-z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z

_cell_length_a                   15.5684(6)
_cell_length_b                   8.9172(5)
_cell_length_c                   35.2491(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.255(4)
_cell_angle_gamma                90
_cell_volume                     4815.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    3243
_cell_measurement_theta_min      5.09
_cell_measurement_theta_max      72.29
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    1.340
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK (Rigaku OD, 2015)'
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.924

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435

# number of measured reflections (redundant set)
_diffrn_reflns_number            8677
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4347
# number of observed reflections (> n sig(I))
_reflns_number_gt                3560
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'




#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0715P)²+13.1465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.43658(5) 0.69217(9) 0.09652(2) 0.0333(2) Uani 1 1 d . . . . .
Si2 Si 0.49596(6) 0.65280(13) 0.16342(3) 0.0342(3) Uani 0.85 1 d . . P A 1
H2 H 0.534(3) 0.511(6) 0.1598(14) 0.100(16) Uiso 1 1 d . . . B 1
B1 B 0.4234(3) 0.6560(7) 0.20517(13) 0.0535(13) Uani 0.85 1 d . . P A 1
H1X H 0.3627 0.6796 0.1939 0.080 Uiso 1 1 calc R U . A 1
H1Y H 0.4461 0.7324 0.2243 0.080 Uiso 1 1 calc R U . A 1
H1Z H 0.4259 0.5575 0.2176 0.080 Uiso 1 1 calc R U . A 1
Si2X Si 0.4771(4) 0.7401(8) 0.16463(16) 0.0352(12) Uiso 0.15 1 d . . P A 2
B1X B 0.463(3) 0.569(6) 0.2029(14) 0.092(12) Uiso 0.15 1 d . . P A 2
N1 N 0.68137(17) 0.7245(3) 0.18715(7) 0.0422(6) Uani 1 1 d . . . . .
C2 C 0.5986(2) 0.7761(4) 0.17990(8) 0.0406(7) Uani 1 1 d . . . . .
N3 N 0.60424(17) 0.9202(4) 0.18958(7) 0.0461(7) Uani 1 1 d . . . . .
C4 C 0.3265(2) 0.8024(4) 0.09124(9) 0.0448(8) Uani 1 1 d . . . . .
C5 C 0.6907(2) 0.9624(4) 0.20256(9) 0.0498(9) Uani 1 1 d . . . . .
C6 C 0.7387(2) 0.8392(5) 0.20105(9) 0.0486(9) Uani 1 1 d . . . . .
C7 C 0.5186(2) 0.7931(4) 0.06912(9) 0.0446(8) Uani 1 1 d . . . . .
C8 C 0.4161(2) 0.4871(4) 0.07831(11) 0.0537(9) Uani 1 1 d . . . . .
C9 C 0.5258(3) 0.9598(4) 0.07918(11) 0.0573(9) Uani 1 1 d . . . . .
H9A H 0.5666 1.0080 0.0648 0.086 Uiso 1 1 calc R U . . .
H9B H 0.5472 0.9716 0.1069 0.086 Uiso 1 1 calc R U . . .
H9C H 0.4682 1.0069 0.0723 0.086 Uiso 1 1 calc R U . . .
C10 C 0.3380(3) 0.9391(5) 0.11890(11) 0.0591(10) Uani 1 1 d . . . . .
H10A H 0.2837 0.9971 0.1153 0.089 Uiso 1 1 calc R U . . .
H10B H 0.3855 1.0026 0.1133 0.089 Uiso 1 1 calc R U . . .
H10C H 0.3520 0.9038 0.1456 0.089 Uiso 1 1 calc R U . . .
C11 C 0.8355(2) 0.8152(6) 0.21167(12) 0.0724(14) Uani 1 1 d . . . . .
H11A H 0.8587 0.7858 0.1887 0.109 Uiso 1 1 calc R U . . .
H11B H 0.8474 0.7357 0.2311 0.109 Uiso 1 1 calc R U . . .
H11C H 0.8636 0.9083 0.2222 0.109 Uiso 1 1 calc R U . . .
C12 C 0.6127(2) 0.7313(5) 0.08171(12) 0.0641(11) Uani 1 1 d . . . . .
H12A H 0.6522 0.7821 0.0671 0.096 Uiso 1 1 calc R U . . .
H12B H 0.6132 0.6233 0.0766 0.096 Uiso 1 1 calc R U . . .
H12C H 0.6321 0.7494 0.1093 0.096 Uiso 1 1 calc R U . . .
C13 C 0.3710(3) 0.3941(5) 0.10586(12) 0.0673(11) Uani 1 1 d . . . . .
H13A H 0.3599 0.2926 0.0955 0.101 Uiso 1 1 calc R U . . .
H13B H 0.3156 0.4416 0.1084 0.101 Uiso 1 1 calc R U . . .
H13C H 0.4089 0.3889 0.1312 0.101 Uiso 1 1 calc R U . . .
C14 C 0.5002(3) 0.4087(5) 0.07310(14) 0.0725(12) Uani 1 1 d . . . . .
H14A H 0.5393 0.4010 0.0981 0.109 Uiso 1 1 calc R U . . .
H14B H 0.5288 0.4667 0.0553 0.109 Uiso 1 1 calc R U . . .
H14C H 0.4866 0.3081 0.0626 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3547(4) 0.4789(6) 0.03753(13) 0.0857(15) Uani 1 1 d . . . . .
H15A H 0.3809 0.5361 0.0188 0.129 Uiso 1 1 calc R U . . .
H15B H 0.2976 0.5214 0.0393 0.129 Uiso 1 1 calc R U . . .
H15C H 0.3477 0.3740 0.0292 0.129 Uiso 1 1 calc R U . . .
C16 C 0.2563(2) 0.7117(6) 0.10512(14) 0.0701(12) Uani 1 1 d . . . . .
H16A H 0.2044 0.7743 0.1048 0.105 Uiso 1 1 calc R U . . .
H16B H 0.2777 0.6766 0.1315 0.105 Uiso 1 1 calc R U . . .
H16C H 0.2411 0.6252 0.0881 0.105 Uiso 1 1 calc R U . . .
C17 C 0.5288(3) 1.0187(5) 0.18864(11) 0.0642(11) Uani 1 1 d . . . . .
H17A H 0.4754 0.9642 0.1778 0.096 Uiso 1 1 calc R U . . .
H17B H 0.5349 1.1065 0.1726 0.096 Uiso 1 1 calc R U . . .
H17C H 0.5257 1.0515 0.2149 0.096 Uiso 1 1 calc R U . . .
C18 C 0.7099(3) 0.5712(5) 0.18242(12) 0.0682(11) Uani 1 1 d . . . . .
H18A H 0.6898 0.5064 0.2015 0.102 Uiso 1 1 calc R U . . .
H18B H 0.7738 0.5682 0.1861 0.102 Uiso 1 1 calc R U . . .
H18C H 0.6854 0.5358 0.1564 0.102 Uiso 1 1 calc R U . . .
C20 C 0.4952(3) 0.7789(6) 0.02535(10) 0.0703(12) Uani 1 1 d . . . . .
H20A H 0.4369 0.8207 0.0164 0.105 Uiso 1 1 calc R U . . .
H20B H 0.4958 0.6729 0.0181 0.105 Uiso 1 1 calc R U . . .
H20C H 0.5380 0.8340 0.0134 0.105 Uiso 1 1 calc R U . . .
C21 C 0.2937(3) 0.8586(7) 0.05071(12) 0.0875(17) Uani 1 1 d . . . . .
H21A H 0.2801 0.7730 0.0332 0.131 Uiso 1 1 calc R U . . .
H21B H 0.3388 0.9204 0.0423 0.131 Uiso 1 1 calc R U . . .
H21C H 0.2409 0.9189 0.0504 0.131 Uiso 1 1 calc R U . . .
C22 C 0.7131(3) 1.1182(5) 0.21507(13) 0.0779(14) Uani 1 1 d . . . . .
H22A H 0.7766 1.1279 0.2223 0.117 Uiso 1 1 calc R U . . .
H22B H 0.6859 1.1425 0.2373 0.117 Uiso 1 1 calc R U . . .
H22C H 0.6916 1.1873 0.1939 0.117 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 C8 1.946(4) . ?
Si1 C7 1.953(3) . ?
Si1 C4 1.956(3) . ?
Si1 Si2 2.4006(11) . ?
Si1 Si2X 2.410(6) . ?
Si2 C2 1.942(3) . ?
Si2 B1 2.009(5) . ?
Si2X C2 1.899(6) . ?
Si2X B1X 2.07(5) . ?
N1 C2 1.349(4) . ?
N1 C6 1.388(4) . ?
N1 C18 1.456(5) . ?
C2 N3 1.329(5) . ?
N3 C5 1.394(4) . ?
N3 C17 1.462(4) . ?
C4 C16 1.510(5) . ?
C4 C21 1.515(5) . ?
C4 C10 1.551(5) . ?
C5 C6 1.335(5) . ?
C5 C22 1.480(6) . ?
C6 C11 1.503(5) . ?
C7 C20 1.526(5) . ?
C7 C9 1.528(5) . ?
C7 C12 1.554(5) . ?
C8 C14 1.523(6) . ?
C8 C13 1.538(6) . ?
C8 C15 1.580(6) . ?

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
C8 Si1 C7 110.68(16) . . ?
C8 Si1 C4 110.62(16) . . ?
C7 Si1 C4 111.13(15) . . ?
C8 Si1 Si2 101.44(12) . . ?
C7 Si1 Si2 112.45(11) . . ?
C4 Si1 Si2 110.16(10) . . ?
C8 Si1 Si2X 119.6(2) . . ?
C7 Si1 Si2X 109.43(17) . . ?
C4 Si1 Si2X 94.32(18) . . ?
C2 Si2 B1 108.25(18) . . ?
C2 Si2 Si1 111.32(10) . . ?
B1 Si2 Si1 123.31(15) . . ?
C2 Si2X B1X 98.8(14) . . ?
C2 Si2X Si1 112.5(3) . . ?
B1X Si2X Si1 118.6(14) . . ?
C2 N1 C6 110.4(3) . . ?
C2 N1 C18 126.8(3) . . ?
C6 N1 C18 122.8(3) . . ?
N3 C2 N1 105.3(3) . . ?
N3 C2 Si2X 104.7(3) . . ?
N1 C2 Si2X 149.9(4) . . ?
N3 C2 Si2 129.6(2) . . ?
N1 C2 Si2 124.8(3) . . ?
C2 N3 C5 111.2(3) . . ?
C2 N3 C17 124.0(3) . . ?
C5 N3 C17 124.7(3) . . ?
C16 C4 C21 109.9(3) . . ?
C16 C4 C10 103.1(3) . . ?
C21 C4 C10 108.3(4) . . ?
C16 C4 Si1 111.9(3) . . ?
C21 C4 Si1 113.5(3) . . ?
C10 C4 Si1 109.5(2) . . ?
C6 C5 N3 106.2(3) . . ?
C6 C5 C22 132.9(4) . . ?
N3 C5 C22 120.9(4) . . ?
C5 C6 N1 106.9(3) . . ?
C5 C6 C11 130.7(4) . . ?
N1 C6 C11 122.4(4) . . ?
C20 C7 C9 108.0(3) . . ?
C20 C7 C12 107.6(3) . . ?
C9 C7 C12 104.6(3) . . ?
C20 C7 Si1 113.7(3) . . ?
C9 C7 Si1 111.2(2) . . ?
C12 C7 Si1 111.2(2) . . ?
C14 C8 C13 109.1(4) . . ?
C14 C8 C15 105.2(3) . . ?
C13 C8 C15 106.2(3) . . ?
C14 C8 Si1 112.2(3) . . ?
C13 C8 Si1 111.4(3) . . ?
C15 C8 Si1 112.4(3) . . ?


####################################################################### 
# 
# 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_mo_dubgi11_0m
_database_code_depnum_ccdc_archive 'CCDC 1896329'
loop_
_audit_author_name
_audit_author_address
'Philipp Altmann'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H40 B Br3 N2 Si2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H40 B Br3 N2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         603.22
_chemical_compound_source        'see text'

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'
Br Br -0.2901 2.4595 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.131(5)
_cell_length_b                   20.191(11)
_cell_length_c                   14.376(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.274(17)
_cell_angle_gamma                90
_cell_volume                     2646(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9041
_cell_measurement_theta_min      2.4514
_cell_measurement_theta_max      29.5241
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.263
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    4.673
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.3574
_exptl_absorpt_correction_T_max  0.7459

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Philipp J. Altmann, Daniel Franz
scanspeed                           10 s per frame
dx                                  34 mm
1025 frames measured in 4 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            23398
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7373
# number of observed reflections (> n sig(I))
_reflns_number_gt                5871
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0206P)²+5.5045P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7373
_refine_ls_number_parameters     380
_refine_ls_number_restraints     331
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.227
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.108

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
B1 B 0.0519(3) 0.29182(18) 0.6863(2) 0.0173(6) Uani 1 1 d . . . . .
Br1 Br -0.10601(3) 0.34279(2) 0.61158(2) 0.02239(8) Uani 1 1 d . . . . .
Br2 Br -0.02928(4) 0.26320(2) 0.80833(2) 0.03360(10) Uani 1 1 d . . . . .
Br3 Br 0.10011(3) 0.20781(2) 0.61345(2) 0.02035(7) Uani 1 1 d . . . . .
H1 H 0.265(4) 0.3533(18) 0.592(2) 0.024 Uiso 1 1 d . U . . .
Si1 Si 0.24324(8) 0.34465(4) 0.69021(5) 0.01529(16) Uani 1 1 d . U . . .
Si2 Si 0.29837(8) 0.45416(4) 0.75259(5) 0.01426(15) Uani 1 1 d . U . . .
N1 N 0.4311(3) 0.25213(12) 0.80240(16) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.4865(2) 0.25388(13) 0.65932(16) 0.0165(5) Uani 1 1 d . . . . .
C1 C 0.3946(3) 0.28060(14) 0.71977(18) 0.0144(5) Uani 1 1 d . . . . .
C2 C 0.5466(3) 0.20831(16) 0.7952(2) 0.0198(6) Uani 1 1 d . . . . .
C3 C 0.5813(3) 0.20930(16) 0.7048(2) 0.0204(6) Uani 1 1 d . . . . .
C4 C 0.3543(3) 0.26276(17) 0.88801(19) 0.0208(6) Uani 1 1 d . . . . .
H4A H 0.2831 0.2987 0.8782 0.031 Uiso 1 1 calc R U . . .
H4B H 0.4255 0.2746 0.9389 0.031 Uiso 1 1 calc R U . . .
H4C H 0.3030 0.2221 0.9041 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6135(4) 0.17311(19) 0.8785(2) 0.0303(8) Uani 1 1 d . . . . .
H5A H 0.6910 0.1434 0.8592 0.045 Uiso 1 1 calc R U . . .
H5B H 0.5379 0.1472 0.9078 0.045 Uiso 1 1 calc R U . . .
H5C H 0.6554 0.2056 0.9232 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6940(3) 0.17050(18) 0.6576(3) 0.0300(8) Uani 1 1 d . . . . .
H6A H 0.6454 0.1388 0.6144 0.045 Uiso 1 1 calc R U . . .
H6B H 0.7557 0.1465 0.7043 0.045 Uiso 1 1 calc R U . . .
H6C H 0.7550 0.2006 0.6230 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4900(4) 0.2672(2) 0.5594(2) 0.0285(7) Uani 1 1 d . . . . .
H7A H 0.5641 0.2390 0.5326 0.043 Uiso 1 1 calc R U . . .
H7B H 0.5146 0.3138 0.5498 0.043 Uiso 1 1 calc R U . . .
H7C H 0.3935 0.2576 0.5290 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1723(4) 0.4761(2) 0.8539(3) 0.0232(5) Uani 0.648(4) 1 d D U P A 3
C9 C 0.1641(5) 0.4195(2) 0.9247(3) 0.0239(6) Uani 0.648(4) 1 d D U P A 3
H9A H 0.1201 0.3804 0.8938 0.036 Uiso 0.648(4) 1 calc R U P A 3
H9B H 0.1037 0.4333 0.9755 0.036 Uiso 0.648(4) 1 calc R U P A 3
H9C H 0.2631 0.4086 0.9500 0.036 Uiso 0.648(4) 1 calc R U P A 3
C10 C 0.2214(6) 0.5389(3) 0.9074(4) 0.0249(7) Uani 0.648(4) 1 d D U P A 3
H10A H 0.2296 0.5757 0.8635 0.037 Uiso 0.648(4) 1 calc R U P A 3
H10B H 0.3169 0.5310 0.9402 0.037 Uiso 0.648(4) 1 calc R U P A 3
H10C H 0.1490 0.5500 0.9527 0.037 Uiso 0.648(4) 1 calc R U P A 3
C11 C 0.0130(5) 0.4869(3) 0.8141(3) 0.0251(7) Uani 0.648(4) 1 d D U P A 3
H11A H 0.0080 0.5276 0.7768 0.038 Uiso 0.648(4) 1 calc R U P A 3
H11B H -0.0525 0.4908 0.8655 0.038 Uiso 0.648(4) 1 calc R U P A 3
H11C H -0.0174 0.4492 0.7747 0.038 Uiso 0.648(4) 1 calc R U P A 3
C8A C 0.1826(6) 0.4749(3) 0.8557(4) 0.0235(5) Uani 0.352(4) 1 d D U P A 4
C9A C 0.2514(8) 0.4432(4) 0.9449(5) 0.0236(8) Uani 0.352(4) 1 d D U P A 4
H9AD H 0.2617 0.3954 0.9354 0.035 Uiso 0.352(4) 1 calc R U P A 4
H9AE H 0.1881 0.4512 0.9965 0.035 Uiso 0.352(4) 1 calc R U P A 4
H9AF H 0.3482 0.4627 0.9596 0.035 Uiso 0.352(4) 1 calc R U P A 4
C10A C 0.1693(10) 0.5497(3) 0.8731(7) 0.0237(8) Uani 0.352(4) 1 d D U P A 4
H10D H 0.2675 0.5693 0.8804 0.036 Uiso 0.352(4) 1 calc R U P A 4
H10E H 0.1173 0.5571 0.9300 0.036 Uiso 0.352(4) 1 calc R U P A 4
H10F H 0.1147 0.5704 0.8201 0.036 Uiso 0.352(4) 1 calc R U P A 4
C11A C 0.0258(8) 0.4459(4) 0.8433(6) 0.0245(7) Uani 0.352(4) 1 d D U P A 4
H11D H -0.0208 0.4612 0.7841 0.037 Uiso 0.352(4) 1 calc R U P A 4
H11E H -0.0321 0.4606 0.8947 0.037 Uiso 0.352(4) 1 calc R U P A 4
H11F H 0.0311 0.3974 0.8431 0.037 Uiso 0.352(4) 1 calc R U P A 4
C12 C 0.2664(8) 0.5127(3) 0.6485(4) 0.0248(18) Uani 0.650(7) 1 d D U P A 5
C13 C 0.2592(9) 0.5864(3) 0.6761(5) 0.0301(17) Uani 0.650(7) 1 d D U P A 5
H13A H 0.2490 0.6137 0.6197 0.045 Uiso 0.650(7) 1 calc R U P A 5
H13B H 0.3494 0.5987 0.7122 0.045 Uiso 0.650(7) 1 calc R U P A 5
H13C H 0.1747 0.5937 0.7139 0.045 Uiso 0.650(7) 1 calc R U P A 5
C14 C 0.1212(6) 0.4960(3) 0.5928(4) 0.0279(13) Uani 0.650(7) 1 d D U P A 5
H14A H 0.1058 0.5275 0.5412 0.042 Uiso 0.650(7) 1 calc R U P A 5
H14B H 0.0395 0.4992 0.6339 0.042 Uiso 0.650(7) 1 calc R U P A 5
H14C H 0.1263 0.4510 0.5679 0.042 Uiso 0.650(7) 1 calc R U P A 5
C15 C 0.3865(6) 0.5061(3) 0.5786(3) 0.0316(14) Uani 0.650(7) 1 d D U P A 5
H15A H 0.3595 0.5322 0.5227 0.047 Uiso 0.650(7) 1 calc R U P A 5
H15B H 0.3970 0.4594 0.5613 0.047 Uiso 0.650(7) 1 calc R U P A 5
H15C H 0.4798 0.5224 0.6070 0.047 Uiso 0.650(7) 1 calc R U P A 5
C12A C 0.2302(10) 0.5096(4) 0.6412(4) 0.016(3) Uani 0.350(7) 1 d D U P A 6
C13A C 0.2960(13) 0.5799(6) 0.6480(11) 0.037(4) Uani 0.350(7) 1 d D U P A 6
H13D H 0.4018 0.5777 0.6402 0.055 Uiso 0.350(7) 1 calc R U P A 6
H13E H 0.2784 0.5990 0.7090 0.055 Uiso 0.350(7) 1 calc R U P A 6
H13F H 0.2496 0.6078 0.5989 0.055 Uiso 0.350(7) 1 calc R U P A 6
C14A C 0.0614(8) 0.5173(5) 0.6336(7) 0.026(2) Uani 0.350(7) 1 d D U P A 6
H14D H 0.0320 0.5414 0.5765 0.039 Uiso 0.350(7) 1 calc R U P A 6
H14E H 0.0297 0.5419 0.6877 0.039 Uiso 0.350(7) 1 calc R U P A 6
H14F H 0.0156 0.4734 0.6320 0.039 Uiso 0.350(7) 1 calc R U P A 6
C15A C 0.2706(10) 0.4805(5) 0.5474(6) 0.030(3) Uani 0.350(7) 1 d D U P A 6
H15D H 0.2138 0.4400 0.5346 0.045 Uiso 0.350(7) 1 calc R U P A 6
H15E H 0.3756 0.4701 0.5499 0.045 Uiso 0.350(7) 1 calc R U P A 6
H15F H 0.2482 0.5129 0.4978 0.045 Uiso 0.350(7) 1 calc R U P A 6
C16 C 0.5072(4) 0.4568(2) 0.7972(3) 0.0227(5) Uani 0.656(4) 1 d D U P A 1
C17 C 0.5334(5) 0.4231(3) 0.8928(3) 0.0243(7) Uani 0.656(4) 1 d D U P A 1
H17A H 0.4964 0.3775 0.8893 0.036 Uiso 0.656(4) 1 calc R U P A 1
H17B H 0.4818 0.4477 0.9397 0.036 Uiso 0.656(4) 1 calc R U P A 1
H17C H 0.6387 0.4226 0.9103 0.036 Uiso 0.656(4) 1 calc R U P A 1
C18 C 0.6050(5) 0.4188(2) 0.7304(3) 0.0239(6) Uani 0.656(4) 1 d D U P A 1
H18A H 0.5818 0.4334 0.6662 0.036 Uiso 0.656(4) 1 calc R U P A 1
H18B H 0.5865 0.3712 0.7352 0.036 Uiso 0.656(4) 1 calc R U P A 1
H18C H 0.7085 0.4279 0.7475 0.036 Uiso 0.656(4) 1 calc R U P A 1
C19 C 0.5671(6) 0.5276(2) 0.8070(4) 0.0237(7) Uani 0.656(4) 1 d D U P A 1
H19A H 0.5602 0.5494 0.7460 0.036 Uiso 0.656(4) 1 calc R U P A 1
H19B H 0.6699 0.5261 0.8305 0.036 Uiso 0.656(4) 1 calc R U P A 1
H19C H 0.5094 0.5524 0.8506 0.036 Uiso 0.656(4) 1 calc R U P A 1
C16A C 0.5039(6) 0.4623(3) 0.7763(4) 0.0230(6) Uani 0.344(4) 1 d D U P A 2
C17A C 0.5701(9) 0.4062(4) 0.8380(5) 0.0237(7) Uani 0.344(4) 1 d D U P A 2
H17D H 0.5735 0.3653 0.8013 0.035 Uiso 0.344(4) 1 calc R U P A 2
H17E H 0.5092 0.3991 0.8910 0.035 Uiso 0.344(4) 1 calc R U P A 2
H17F H 0.6697 0.4184 0.8607 0.035 Uiso 0.344(4) 1 calc R U P A 2
C18A C 0.5884(9) 0.4605(4) 0.6857(4) 0.0234(8) Uani 0.344(4) 1 d D U P A 2
H18D H 0.5679 0.4187 0.6529 0.035 Uiso 0.344(4) 1 calc R U P A 2
H18E H 0.6939 0.4641 0.7015 0.035 Uiso 0.344(4) 1 calc R U P A 2
H18F H 0.5567 0.4976 0.6455 0.035 Uiso 0.344(4) 1 calc R U P A 2
C19A C 0.5418(12) 0.5277(3) 0.8262(6) 0.0228(8) Uani 0.344(4) 1 d D U P A 2
H19D H 0.6484 0.5312 0.8373 0.034 Uiso 0.344(4) 1 calc R U P A 2
H19E H 0.4950 0.5290 0.8858 0.034 Uiso 0.344(4) 1 calc R U P A 2
H19F H 0.5061 0.5648 0.7872 0.034 Uiso 0.344(4) 1 calc R U 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
B1 Br2 2.027(3) . ?
B1 Br1 2.029(3) . ?
B1 Si1 2.045(3) . ?
B1 Br3 2.054(4) . ?
Si1 C1 1.922(3) . ?
Si1 Si2 2.4280(17) . ?
Si1 H1 1.45(3) . ?
Si2 C16A 1.896(6) . ?
Si2 C8A 1.915(5) . ?
Si2 C12 1.916(6) . ?
Si2 C8 1.958(4) . ?
Si2 C16 1.977(4) . ?
Si2 C12A 2.022(7) . ?
N1 C1 1.345(4) . ?
N1 C2 1.385(4) . ?
N1 C4 1.467(4) . ?
N2 C1 1.354(3) . ?
N2 C3 1.387(4) . ?
N2 C7 1.463(4) . ?
C2 C3 1.355(4) . ?
C2 C5 1.493(4) . ?
C3 C6 1.488(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.535(6) . ?
C8 C10 1.536(5) . ?
C8 C11 1.548(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8A C9A 1.535(6) . ?
C8A C10A 1.536(5) . ?
C8A C11A 1.548(6) . ?
C9A H9AD 0.9800 . ?
C9A H9AE 0.9800 . ?
C9A H9AF 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C15 1.536(6) . ?
C12 C13 1.543(7) . ?
C12 C14 1.547(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12A C15A 1.536(6) . ?
C12A C13A 1.543(7) . ?
C12A C14A 1.547(8) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C19 1.533(5) . ?
C16 C17 1.541(6) . ?
C16 C18 1.552(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16A C19A 1.533(5) . ?
C16A C17A 1.540(6) . ?
C16A C18A 1.552(5) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

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
Br2 B1 Br1 108.60(15) . . ?
Br2 B1 Si1 118.62(15) . . ?
Br1 B1 Si1 109.28(17) . . ?
Br2 B1 Br3 107.78(17) . . ?
Br1 B1 Br3 108.38(15) . . ?
Si1 B1 Br3 103.71(14) . . ?
C1 Si1 B1 104.92(14) . . ?
C1 Si1 Si2 113.56(10) . . ?
B1 Si1 Si2 130.09(11) . . ?
C1 Si1 H1 99.1(14) . . ?
B1 Si1 H1 101.6(14) . . ?
Si2 Si1 H1 102.3(14) . . ?
C16A Si2 Si1 109.1(2) . . ?
C8A Si2 Si1 111.91(18) . . ?
C12 Si2 Si1 104.7(2) . . ?
C8 Si2 Si1 111.25(13) . . ?
C16 Si2 Si1 108.68(13) . . ?
C12A Si2 Si1 99.4(2) . . ?
C1 N1 C2 111.0(2) . . ?
C1 N1 C4 124.9(2) . . ?
C2 N1 C4 124.0(2) . . ?
C1 N2 C3 110.4(2) . . ?
C1 N2 C7 127.3(3) . . ?
C3 N2 C7 122.3(2) . . ?
N1 C1 N2 105.4(2) . . ?
N1 C1 Si1 128.5(2) . . ?
N2 C1 Si1 126.2(2) . . ?
C3 C2 N1 106.4(3) . . ?
C3 C2 C5 132.0(3) . . ?
N1 C2 C5 121.5(3) . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 C6 129.5(3) . . ?
N2 C3 C6 123.7(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 107.8(4) . . ?
C9 C8 C11 105.6(3) . . ?
C10 C8 C11 108.0(4) . . ?
C9 C8 Si2 112.2(3) . . ?
C10 C8 Si2 113.1(3) . . ?
C11 C8 Si2 109.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9A C8A C10A 107.8(4) . . ?
C9A C8A C11A 105.6(4) . . ?
C10A C8A C11A 108.1(4) . . ?
C9A C8A Si2 109.7(4) . . ?
C10A C8A Si2 113.2(4) . . ?
C11A C8A Si2 112.0(4) . . ?
C8A C9A H9AD 109.5 . . ?
C8A C9A H9AE 109.5 . . ?
H9AD C9A H9AE 109.5 . . ?
C8A C9A H9AF 109.5 . . ?
H9AD C9A H9AF 109.5 . . ?
H9AE C9A H9AF 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C15 C12 C13 107.1(5) . . ?
C15 C12 C14 105.4(4) . . ?
C13 C12 C14 107.2(4) . . ?
C15 C12 Si2 112.0(4) . . ?
C13 C12 Si2 113.7(4) . . ?
C14 C12 Si2 111.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15A C12A C13A 107.1(5) . . ?
C15A C12A C14A 105.4(5) . . ?
C13A C12A C14A 107.2(4) . . ?
C15A C12A Si2 113.9(5) . . ?
C13A C12A Si2 111.0(7) . . ?
C14A C12A Si2 111.8(5) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C19 C16 C17 107.1(3) . . ?
C19 C16 C18 107.6(3) . . ?
C17 C16 C18 105.6(3) . . ?
C19 C16 Si2 112.8(3) . . ?
C17 C16 Si2 112.0(3) . . ?
C18 C16 Si2 111.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19A C16A C17A 107.1(3) . . ?
C19A C16A C18A 107.6(4) . . ?
C17A C16A C18A 105.6(3) . . ?
C19A C16A Si2 110.7(5) . . ?
C17A C16A Si2 113.1(5) . . ?
C18A C16A Si2 112.4(5) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

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
C2 N1 C1 N2 0.8(3) . . . . ?
C4 N1 C1 N2 -175.9(3) . . . . ?
C2 N1 C1 Si1 180.0(2) . . . . ?
C4 N1 C1 Si1 3.2(4) . . . . ?
C3 N2 C1 N1 -0.7(3) . . . . ?
C7 N2 C1 N1 178.5(3) . . . . ?
C3 N2 C1 Si1 -179.8(2) . . . . ?
C7 N2 C1 Si1 -0.7(4) . . . . ?
C1 N1 C2 C3 -0.7(3) . . . . ?
C4 N1 C2 C3 176.1(3) . . . . ?
C1 N1 C2 C5 176.5(3) . . . . ?
C4 N1 C2 C5 -6.7(5) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
C5 C2 C3 N2 -176.5(3) . . . . ?
N1 C2 C3 C6 -178.1(3) . . . . ?
C5 C2 C3 C6 5.1(6) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C7 N2 C3 C2 -179.0(3) . . . . ?
C1 N2 C3 C6 178.7(3) . . . . ?
C7 N2 C3 C6 -0.5(5) . . . . ?
Si1 Si2 C16A C19A -173.5(4) . . . . ?
Si1 Si2 C16A C17A -53.3(4) . . . . ?
Si1 Si2 C16A C18A 66.1(4) . . . . ?


####################################################################### 
# 
# 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_mo_dubgi4_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1896330'
loop_
_audit_author_name
_audit_author_address
'Philipp Altmann'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H44 B N3 Si2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H44 B N3 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         381.56
_chemical_compound_source        'see text'

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'
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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.3084(7)
_cell_length_b                   8.5790(7)
_cell_length_c                   19.8196(16)
_cell_angle_alpha                81.990(3)
_cell_angle_beta                 81.622(3)
_cell_angle_gamma                61.427(2)
_cell_volume                     1223.45(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      2.7122
_cell_measurement_theta_max      25.7032
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.377
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    0.152
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Philipp J. Altmann, Daniel Franz
scanspeed                           30 s per frame
dx                                  40 mm
2140 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            34475
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4326
# number of observed reflections (> n sig(I))
_reflns_number_gt                3944
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0110P)²+2.8399P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4326
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.056

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.64516(10) 0.24185(10) 0.32816(4) 0.01099(17) Uani 1 1 d . . . . .
Si2 Si 0.80796(11) 0.27257(11) 0.22334(4) 0.01686(19) Uani 1 1 d . . . . .
N1 N 0.8724(3) 0.6334(3) 0.08606(11) 0.0118(5) Uani 1 1 d . . . . .
N2 N 0.5805(3) 0.7472(3) 0.08622(12) 0.0143(5) Uani 1 1 d . . . . .
N3 N 0.6850(4) 0.3341(3) 0.15401(13) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.7358(4) 0.5905(4) 0.08435(13) 0.0137(6) Uani 1 1 d . . . . .
C2 C 0.8015(4) 0.8161(4) 0.08883(14) 0.0134(6) Uani 1 1 d . . . . .
C3 C 0.6167(4) 0.8891(4) 0.08913(14) 0.0145(6) Uani 1 1 d . . . . .
C4 C 1.0670(4) 0.5071(4) 0.08928(15) 0.0180(6) Uani 1 1 d . . . . .
H4A H 1.1401 0.5418 0.0530 0.027 Uiso 1 1 calc R U . . .
H4B H 1.0871 0.3875 0.0830 0.027 Uiso 1 1 calc R U . . .
H4C H 1.1045 0.5070 0.1339 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9231(4) 0.8984(4) 0.09087(16) 0.0211(6) Uani 1 1 d . . . . .
H5A H 1.0102 0.8730 0.0498 0.032 Uiso 1 1 calc R U . . .
H5B H 0.9911 0.8487 0.1316 0.032 Uiso 1 1 calc R U . . .
H5C H 0.8479 1.0275 0.0925 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4699(4) 1.0759(4) 0.09219(16) 0.0227(7) Uani 1 1 d . . . . .
H6A H 0.4018 1.1120 0.0515 0.034 Uiso 1 1 calc R U . . .
H6B H 0.5253 1.1536 0.0937 0.034 Uiso 1 1 calc R U . . .
H6C H 0.3855 1.0856 0.1333 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3946(4) 0.7682(4) 0.08642(17) 0.0243(7) Uani 1 1 d . . . . .
H7A H 0.3261 0.8680 0.0538 0.036 Uiso 1 1 calc R U . . .
H7B H 0.3309 0.7921 0.1324 0.036 Uiso 1 1 calc R U . . .
H7C H 0.4026 0.6587 0.0732 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7820(4) 0.2485(4) 0.39860(15) 0.0178(6) Uani 1 1 d . . . . .
C9 C 0.7342(4) 0.1781(4) 0.47038(15) 0.0224(7) Uani 1 1 d . . . . .
H9A H 0.6019 0.2464 0.4832 0.034 Uiso 1 1 calc R U . . .
H9B H 0.8029 0.1909 0.5036 0.034 Uiso 1 1 calc R U . . .
H9C H 0.7673 0.0521 0.4700 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9900(4) 0.1384(5) 0.37965(16) 0.0252(7) Uani 1 1 d . . . . .
H10A H 1.0240 0.1853 0.3350 0.038 Uiso 1 1 calc R U . . .
H10B H 1.0206 0.0138 0.3774 0.038 Uiso 1 1 calc R U . . .
H10C H 1.0580 0.1461 0.4144 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7481(5) 0.4398(4) 0.40327(16) 0.0261(7) Uani 1 1 d . . . . .
H11A H 0.7733 0.4895 0.3578 0.039 Uiso 1 1 calc R U . . .
H11B H 0.8298 0.4381 0.4347 0.039 Uiso 1 1 calc R U . . .
H11C H 0.6197 0.5135 0.4202 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6447(4) 0.0150(4) 0.33269(14) 0.0157(6) Uani 1 1 d . . . . .
C13 C 0.8371(4) -0.1384(4) 0.34456(18) 0.0263(7) Uani 1 1 d . . . . .
H13A H 0.9280 -0.1241 0.3104 0.040 Uiso 1 1 calc R U . . .
H13B H 0.8393 -0.2519 0.3404 0.040 Uiso 1 1 calc R U . . .
H13C H 0.8667 -0.1372 0.3905 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5085(4) -0.0065(4) 0.39017(16) 0.0214(6) Uani 1 1 d . . . . .
H14A H 0.3828 0.0843 0.3819 0.032 Uiso 1 1 calc R U . . .
H14B H 0.5379 0.0077 0.4343 0.032 Uiso 1 1 calc R U . . .
H14C H 0.5183 -0.1251 0.3908 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5989(5) -0.0122(4) 0.26405(16) 0.0252(7) Uani 1 1 d . . . . .
H15A H 0.6826 0.0039 0.2269 0.038 Uiso 1 1 calc R U . . .
H15B H 0.4716 0.0750 0.2562 0.038 Uiso 1 1 calc R U . . .
H15C H 0.6132 -0.1328 0.2655 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3978(4) 0.4407(4) 0.32951(15) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.4039(5) 0.6146(4) 0.29947(17) 0.0274(7) Uani 1 1 d . . . . .
H17A H 0.4662 0.5988 0.2531 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4712 0.6427 0.3284 0.041 Uiso 1 1 calc R U . . .
H17C H 0.2781 0.7124 0.2979 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2781(4) 0.4135(4) 0.28441(17) 0.0254(7) Uani 1 1 d . . . . .
H18A H 0.3415 0.3885 0.2384 0.038 Uiso 1 1 calc R U . . .
H18B H 0.1597 0.5217 0.2815 0.038 Uiso 1 1 calc R U . . .
H18C H 0.2570 0.3132 0.3046 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2981(4) 0.4687(4) 0.40215(16) 0.0277(7) Uani 1 1 d . . . . .
H19A H 0.1738 0.5690 0.4001 0.042 Uiso 1 1 calc R U . . .
H19B H 0.3669 0.4944 0.4313 0.042 Uiso 1 1 calc R U . . .
H19C H 0.2902 0.3606 0.4213 0.042 Uiso 1 1 calc R U . . .
B1 B 0.7497(5) 0.3942(4) 0.08304(17) 0.0184(7) Uani 1 1 d . . . . .
H1A H 0.900(5) 0.294(4) 0.0695(16) 0.022 Uiso 1 1 d . U . . .
H1B H 0.656(4) 0.409(4) 0.0417(17) 0.022 Uiso 1 1 d . U . . .
H3 H 0.579(5) 0.375(5) 0.1599(18) 0.022 Uiso 1 1 d . U . . .
H2A H 0.874(4) 0.405(4) 0.2333(16) 0.022 Uiso 1 1 d . U . . .
H2B H 0.978(4) 0.112(4) 0.2138(16) 0.022 Uiso 1 1 d . 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 C12 1.937(3) . ?
Si1 C16 1.944(3) . ?
Si1 C8 1.947(3) . ?
Si1 Si2 2.3631(11) . ?
Si2 N3 1.703(3) . ?
Si2 H2A 1.53(3) . ?
Si2 H2B 1.44(3) . ?
N1 C1 1.357(4) . ?
N1 C2 1.392(3) . ?
N1 C4 1.458(3) . ?
N2 C1 1.347(4) . ?
N2 C3 1.397(4) . ?
N2 C7 1.466(4) . ?
N3 B1 1.542(4) . ?
N3 H3 0.77(4) . ?
C1 B1 1.635(4) . ?
C2 C3 1.352(4) . ?
C2 C5 1.491(4) . ?
C3 C6 1.482(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.539(4) . ?
C8 C9 1.540(4) . ?
C8 C11 1.542(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(4) . ?
C12 C15 1.541(4) . ?
C12 C14 1.542(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.541(4) . ?
C16 C18 1.543(4) . ?
C16 C17 1.549(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B1 H1A 1.15(3) . ?
B1 H1B 1.17(3) . ?

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
C12 Si1 C16 112.03(13) . . ?
C12 Si1 C8 111.96(12) . . ?
C16 Si1 C8 111.92(13) . . ?
C12 Si1 Si2 107.52(9) . . ?
C16 Si1 Si2 107.84(9) . . ?
C8 Si1 Si2 105.14(9) . . ?
N3 Si2 Si1 114.35(10) . . ?
N3 Si2 H2A 112.4(12) . . ?
Si1 Si2 H2A 105.9(12) . . ?
N3 Si2 H2B 111.1(13) . . ?
Si1 Si2 H2B 109.8(13) . . ?
H2A Si2 H2B 102.3(17) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C4 125.6(2) . . ?
C2 N1 C4 123.4(2) . . ?
C1 N2 C3 111.9(2) . . ?
C1 N2 C7 124.7(2) . . ?
C3 N2 C7 123.4(2) . . ?
B1 N3 Si2 123.2(2) . . ?
B1 N3 H3 112(3) . . ?
Si2 N3 H3 119(3) . . ?
N2 C1 N1 104.5(2) . . ?
N2 C1 B1 126.4(2) . . ?
N1 C1 B1 129.0(3) . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 C5 131.2(3) . . ?
N1 C2 C5 121.7(2) . . ?
C2 C3 N2 105.6(2) . . ?
C2 C3 C6 131.5(3) . . ?
N2 C3 C6 122.9(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 108.4(2) . . ?
C10 C8 C11 105.8(2) . . ?
C9 C8 C11 107.8(2) . . ?
C10 C8 Si1 110.0(2) . . ?
C9 C8 Si1 113.79(19) . . ?
C11 C8 Si1 110.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 105.9(2) . . ?
C13 C12 C14 107.6(2) . . ?
C15 C12 C14 108.5(2) . . ?
C13 C12 Si1 110.35(19) . . ?
C15 C12 Si1 110.61(19) . . ?
C14 C12 Si1 113.53(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 107.6(3) . . ?
C19 C16 C17 108.7(2) . . ?
C18 C16 C17 106.2(2) . . ?
C19 C16 Si1 112.5(2) . . ?
C18 C16 Si1 111.3(2) . . ?
C17 C16 Si1 110.2(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 B1 C1 110.2(2) . . ?
N3 B1 H1A 108.7(16) . . ?
C1 B1 H1A 108.7(16) . . ?
N3 B1 H1B 111.1(16) . . ?
C1 B1 H1B 106.4(16) . . ?
H1A B1 H1B 112(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 Si2 N3 B1 168.8(2) . . . . ?
C3 N2 C1 N1 0.0(3) . . . . ?
C7 N2 C1 N1 -179.0(2) . . . . ?
C3 N2 C1 B1 178.1(3) . . . . ?
C7 N2 C1 B1 -0.9(4) . . . . ?
C2 N1 C1 N2 -0.1(3) . . . . ?
C4 N1 C1 N2 176.0(2) . . . . ?
C2 N1 C1 B1 -178.2(3) . . . . ?
C4 N1 C1 B1 -2.1(4) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C4 N1 C2 C3 -176.0(2) . . . . ?
C1 N1 C2 C5 -179.8(3) . . . . ?
C4 N1 C2 C5 4.0(4) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
C5 C2 C3 N2 179.8(3) . . . . ?
N1 C2 C3 C6 179.4(3) . . . . ?
C5 C2 C3 C6 -0.6(5) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
C7 N2 C3 C2 179.2(3) . . . . ?
C1 N2 C3 C6 -179.5(3) . . . . ?
C7 N2 C3 C6 -0.5(4) . . . . ?
Si2 N3 B1 C1 -71.1(3) . . . . ?
N2 C1 B1 N3 -73.5(4) . . . . ?
N1 C1 B1 N3 104.2(3) . . . . ?


####################################################################### 
# 
# 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_mo_dubgi9_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1896331'
loop_
_audit_author_name
_audit_author_address
'Philipp Altmann'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H45 B Br2 N2 Si2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C25 H45 B Br2 N2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         600.42
_chemical_compound_source        'see text'

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'
Br Br -0.2901 2.4595 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.6853(5)
_cell_length_b                   9.0560(5)
_cell_length_c                   20.7220(12)
_cell_angle_alpha                85.276(2)
_cell_angle_beta                 89.604(2)
_cell_angle_gamma                63.638(2)
_cell_volume                     1454.61(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.5200
_cell_measurement_theta_max      25.7602
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.643
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.292
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    2.885
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            61899
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5567
# number of observed reflections (> n sig(I))
_reflns_number_gt                5319
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0314P)²+4.2060P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5567
_refine_ls_number_parameters     306
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.222
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.087

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Br1 Br 0.98130(5) 0.77537(4) 0.12338(2) 0.02517(10) Uani 1 1 d . . . . .
Br2 Br 1.16592(4) 0.50251(4) 0.24882(2) 0.02314(10) Uani 1 1 d . . . . .
Si1 Si 0.75284(11) 0.76297(10) 0.24437(4) 0.01460(17) Uani 1 1 d . U . . .
Si2 Si 0.63996(10) 0.71709(9) 0.34720(4) 0.01082(16) Uani 1 1 d . U . . .
N1 N 0.5272(3) 1.0553(4) 0.15967(13) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.4914(3) 0.8448(4) 0.13885(13) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.5754(4) 0.8956(4) 0.17976(15) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.4155(4) 1.1050(5) 0.10625(16) 0.0251(8) Uani 1 1 d . . . . .
C3 C 0.3937(4) 0.9730(5) 0.09245(16) 0.0262(8) Uani 1 1 d . . . . .
C4 C 0.5802(5) 1.1689(5) 0.18952(19) 0.0300(8) Uani 1 1 d . . . . .
H4A H 0.4782 1.2635 0.2031 0.045 Uiso 1 1 calc R U . . .
H4B H 0.6413 1.2081 0.1579 0.045 Uiso 1 1 calc R U . . .
H4C H 0.6563 1.1104 0.2274 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3396(5) 1.2777(5) 0.07543(19) 0.0375(10) Uani 1 1 d . . . . .
H5A H 0.2596 1.2895 0.0401 0.056 Uiso 1 1 calc R U . . .
H5B H 0.4315 1.3028 0.0582 0.056 Uiso 1 1 calc R U . . .
H5C H 0.2778 1.3544 0.1078 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2921(5) 0.9500(6) 0.04002(18) 0.0380(10) Uani 1 1 d . . . . .
H6A H 0.2278 1.0556 0.0141 0.057 Uiso 1 1 calc R U . . .
H6B H 0.2115 0.9114 0.0592 0.057 Uiso 1 1 calc R U . . .
H6C H 0.3700 0.8679 0.0122 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4894(5) 0.6842(5) 0.14406(18) 0.0286(8) Uani 1 1 d . . . . .
H7A H 0.5127 0.6387 0.1018 0.043 Uiso 1 1 calc R U . . .
H7B H 0.3763 0.6972 0.1579 0.043 Uiso 1 1 calc R U . . .
H7C H 0.5779 0.6088 0.1759 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9343(4) 0.4647(4) 0.15162(15) 0.0156(6) Uani 1 1 d . . . . .
C9 C 0.8723(4) 0.4941(4) 0.08715(16) 0.0216(7) Uani 1 1 d . . . . .
H9 H 0.8403 0.6000 0.0648 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8563(5) 0.3715(4) 0.05498(17) 0.0253(7) Uani 1 1 d . . . . .
H10 H 0.8138 0.3945 0.0113 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9022(4) 0.2178(4) 0.08659(17) 0.0243(7) Uani 1 1 d . . . . .
H11 H 0.8897 0.1348 0.0651 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9665(4) 0.1843(4) 0.14984(17) 0.0221(7) Uani 1 1 d . . . . .
H12 H 1.0007 0.0774 0.1715 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9811(4) 0.3066(4) 0.18164(16) 0.0180(6) Uani 1 1 d . . . . .
H13 H 1.0243 0.2819 0.2252 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7709(4) 0.7678(4) 0.41062(16) 0.0192(7) Uani 1 1 d . . . . .
C15 C 0.9645(4) 0.6875(4) 0.39752(16) 0.0230(7) Uani 1 1 d . . . . .
H15A H 1.0256 0.7156 0.4302 0.035 Uiso 1 1 calc R U . . .
H15B H 0.9830 0.7286 0.3544 0.035 Uiso 1 1 calc R U . . .
H15C H 1.0080 0.5670 0.3996 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7501(5) 0.7046(5) 0.48072(16) 0.0256(7) Uani 1 1 d . . . . .
H16A H 0.8158 0.7336 0.5113 0.038 Uiso 1 1 calc R U . . .
H16B H 0.7932 0.5842 0.4837 0.038 Uiso 1 1 calc R U . . .
H16C H 0.6284 0.7563 0.4913 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7130(5) 0.9541(4) 0.41012(17) 0.0256(7) Uani 1 1 d . . . . .
H17A H 0.7886 0.9739 0.4394 0.038 Uiso 1 1 calc R U . . .
H17B H 0.5945 1.0081 0.4245 0.038 Uiso 1 1 calc R U . . .
H17C H 0.7187 0.9995 0.3661 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3961(4) 0.8710(4) 0.34826(14) 0.0143(6) Uani 1 1 d . . . . .
C19 C 0.3267(4) 0.8863(4) 0.41719(16) 0.0218(7) Uani 1 1 d . . . . .
H19A H 0.2021 0.9557 0.4150 0.033 Uiso 1 1 calc R U . . .
H19B H 0.3820 0.9368 0.4428 0.033 Uiso 1 1 calc R U . . .
H19C H 0.3519 0.7761 0.4376 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3579(4) 1.0469(4) 0.31918(17) 0.0236(7) Uani 1 1 d . . . . .
H20A H 0.2365 1.1219 0.3244 0.035 Uiso 1 1 calc R U . . .
H20B H 0.3831 1.0445 0.2730 0.035 Uiso 1 1 calc R U . . .
H20C H 0.4300 1.0858 0.3417 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2879(4) 0.8163(5) 0.30719(17) 0.0236(7) Uani 1 1 d . . . . .
H21A H 0.1674 0.8995 0.3061 0.035 Uiso 1 1 calc R U . . .
H21B H 0.2971 0.7099 0.3262 0.035 Uiso 1 1 calc R U . . .
H21C H 0.3300 0.8047 0.2630 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6787(4) 0.4879(4) 0.36097(16) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.5756(5) 0.4563(4) 0.41574(18) 0.0272(8) Uani 1 1 d . . . . .
H23A H 0.6032 0.3385 0.4207 0.041 Uiso 1 1 calc R U . . .
H23B H 0.4524 0.5219 0.4055 0.041 Uiso 1 1 calc R U . . .
H23C H 0.6049 0.4881 0.4562 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8699(4) 0.3710(4) 0.37435(18) 0.0254(7) Uani 1 1 d . . . . .
H24A H 0.8889 0.2563 0.3730 0.038 Uiso 1 1 calc R U . . .
H24B H 0.9048 0.3859 0.4173 0.038 Uiso 1 1 calc R U . . .
H24C H 0.9382 0.3963 0.3413 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6306(5) 0.4320(4) 0.29848(17) 0.0237(7) Uani 1 1 d . . . . .
H25A H 0.6456 0.3182 0.3068 0.036 Uiso 1 1 calc R U . . .
H25B H 0.7054 0.4371 0.2636 0.036 Uiso 1 1 calc R U . . .
H25C H 0.5105 0.5054 0.2856 0.036 Uiso 1 1 calc R U . . .
B1 B 0.9490(4) 0.6048(4) 0.18985(17) 0.0151(7) Uani 1 1 d . . . . .
H1 H 0.807(5) 0.880(4) 0.2606(17) 0.018 Uiso 1 1 d . 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
Br1 B1 2.095(3) . ?
Br2 B1 2.048(3) . ?
Si1 C1 1.931(3) . ?
Si1 B1 2.074(4) . ?
Si1 Si2 2.4210(11) . ?
Si1 H1 1.40(4) . ?
Si2 C22 1.946(3) . ?
Si2 C18 1.952(3) . ?
Si2 C14 1.953(3) . ?
N1 C1 1.344(4) . ?
N1 C2 1.384(4) . ?
N1 C4 1.477(5) . ?
N2 C1 1.354(4) . ?
N2 C3 1.394(4) . ?
N2 C7 1.457(5) . ?
C2 C3 1.343(6) . ?
C2 C5 1.488(5) . ?
C3 C6 1.489(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.393(4) . ?
C8 C9 1.404(5) . ?
C8 B1 1.601(4) . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.531(4) . ?
C14 C15 1.539(5) . ?
C14 C16 1.556(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.532(4) . ?
C18 C19 1.539(4) . ?
C18 C20 1.545(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.527(4) . ?
C22 C24 1.534(4) . ?
C22 C25 1.553(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C1 Si1 B1 103.01(14) . . ?
C1 Si1 Si2 113.13(10) . . ?
B1 Si1 Si2 131.89(10) . . ?
C1 Si1 H1 100.0(15) . . ?
B1 Si1 H1 104.7(15) . . ?
Si2 Si1 H1 99.4(15) . . ?
C22 Si2 C18 111.84(13) . . ?
C22 Si2 C14 111.34(14) . . ?
C18 Si2 C14 110.50(13) . . ?
C22 Si2 Si1 110.00(10) . . ?
C18 Si2 Si1 109.02(10) . . ?
C14 Si2 Si1 103.81(11) . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C4 126.4(3) . . ?
C2 N1 C4 122.5(3) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C7 126.1(3) . . ?
C3 N2 C7 123.2(3) . . ?
N1 C1 N2 105.0(3) . . ?
N1 C1 Si1 126.2(3) . . ?
N2 C1 Si1 128.2(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 C5 131.2(4) . . ?
N1 C2 C5 121.9(4) . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 C6 131.6(4) . . ?
N2 C3 C6 122.0(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 116.6(3) . . ?
C13 C8 B1 121.0(3) . . ?
C9 C8 B1 122.4(3) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 122.0(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C17 C14 C15 106.9(3) . . ?
C17 C14 C16 107.1(3) . . ?
C15 C14 C16 107.2(3) . . ?
C17 C14 Si2 111.9(2) . . ?
C15 C14 Si2 111.9(2) . . ?
C16 C14 Si2 111.6(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 107.7(3) . . ?
C21 C18 C20 105.6(3) . . ?
C19 C18 C20 107.3(3) . . ?
C21 C18 Si2 111.2(2) . . ?
C19 C18 Si2 112.3(2) . . ?
C20 C18 Si2 112.4(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 108.8(3) . . ?
C23 C22 C25 107.4(3) . . ?
C24 C22 C25 104.8(3) . . ?
C23 C22 Si2 113.8(2) . . ?
C24 C22 Si2 111.2(2) . . ?
C25 C22 Si2 110.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 B1 Br2 110.0(2) . . ?
C8 B1 Si1 123.2(2) . . ?
Br2 B1 Si1 106.39(16) . . ?
C8 B1 Br1 109.3(2) . . ?
Br2 B1 Br1 105.73(15) . . ?
Si1 B1 Br1 100.77(15) . . ?

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
C2 N1 C1 N2 -0.6(3) . . . . ?
C4 N1 C1 N2 178.3(3) . . . . ?
C2 N1 C1 Si1 170.9(2) . . . . ?
C4 N1 C1 Si1 -10.1(5) . . . . ?
C3 N2 C1 N1 1.3(3) . . . . ?
C7 N2 C1 N1 -174.2(3) . . . . ?
C3 N2 C1 Si1 -170.1(2) . . . . ?
C7 N2 C1 Si1 14.5(5) . . . . ?
C1 N1 C2 C3 -0.2(4) . . . . ?
C4 N1 C2 C3 -179.2(3) . . . . ?
C1 N1 C2 C5 178.5(3) . . . . ?
C4 N1 C2 C5 -0.5(5) . . . . ?
N1 C2 C3 N2 1.0(3) . . . . ?
C5 C2 C3 N2 -177.6(3) . . . . ?
N1 C2 C3 C6 -178.5(3) . . . . ?
C5 C2 C3 C6 2.9(6) . . . . ?
C1 N2 C3 C2 -1.4(4) . . . . ?
C7 N2 C3 C2 174.2(3) . . . . ?
C1 N2 C3 C6 178.1(3) . . . . ?
C7 N2 C3 C6 -6.2(5) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
B1 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
B1 C8 C13 C12 178.8(3) . . . . ?
C13 C8 B1 Br2 38.1(3) . . . . ?
C9 C8 B1 Br2 -142.8(3) . . . . ?
C13 C8 B1 Si1 -88.5(3) . . . . ?
C9 C8 B1 Si1 90.6(3) . . . . ?
C13 C8 B1 Br1 153.7(2) . . . . ?
C9 C8 B1 Br1 -27.2(4) . . . . ?


