# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_TeDe209
_database_code_depnum_ccdc_archive 'CCDC 1999138'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-25 deposited with the CCDC.	2020-05-20 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         'C16 H30 B N Si2 W'
_chemical_formula_sum            'C16 H30 B N Si2 W'
_chemical_formula_weight         487.25

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.1544(9)
_cell_length_b                   13.250(2)
_cell_length_c                   17.443(3)
_cell_angle_alpha                99.524(8)
_cell_angle_beta                 102.213(5)
_cell_angle_gamma                106.236(4)
_cell_volume                     1927.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.06


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    6.111
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640151
_exptl_absorpt_correction_T_max  0.709053

_exptl_absorpt_process_details   'TwinAbs 2012/ (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            7942
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_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             7942
_reflns_number_gt                6948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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. Refined as a 2-component twin.The 
crystal was a pseudo-merohedral twin with domains rotated by 180 °
around reciprocal axis ( 0 0 1 ). The BASF parameter was refined to 33°.
The atomic displacement parameters of boron and Cp-carbons were restraint with 
RIGU keyword ('enhanced rigid bond').

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0062P)²+8.9710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7942
_refine_ls_number_parameters     406
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.073
_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
W1_1 W 0.01473(3) 0.29828(2) 0.09991(2) 0.01117(7) Uani 1 1 d . . . . .
H1A_1 H -0.089(8) 0.345(5) 0.026(4) 0.017 Uiso 1 1 d . U . . .
H2B_1 H -0.102(8) 0.344(5) 0.144(4) 0.017 Uiso 1 1 d . U . . .
B2_1 B 0.1878(8) 0.3694(6) -0.0223(5) 0.0121(15) Uani 1 1 d . U . . .
H2_1 H 0.1046 0.4070 -0.0576 0.018 Uiso 1 1 calc R U . . .
N3_1 N 0.2409(6) 0.2978(4) -0.0724(3) 0.0135(12) Uani 1 1 d . U . . .
C1_2 C 0.2221(8) 0.4050(5) 0.0703(4) 0.0126(13) Uani 1 1 d . U . . .
C2_2 C 0.2752(7) 0.3595(5) 0.1367(4) 0.0128(13) Uani 1 1 d . U . . .
H2_2 H 0.3325 0.3098 0.1348 0.015 Uiso 1 1 calc R U . . .
C3_2 C 0.2284(8) 0.4004(6) 0.2056(4) 0.0187(15) Uani 1 1 d . U . . .
H3_2 H 0.2474 0.3822 0.2564 0.022 Uiso 1 1 calc R U . . .
C4_2 C 0.1483(8) 0.4733(6) 0.1836(4) 0.0180(15) Uani 1 1 d . U . . .
H4_2 H 0.1059 0.5137 0.2178 0.022 Uiso 1 1 calc R U . . .
C5_2 C 0.1422(8) 0.4755(5) 0.1029(4) 0.0162(14) Uani 1 1 d . U . . .
H5_2 H 0.0928 0.5172 0.0738 0.019 Uiso 1 1 calc R U . . .
C1_3 C -0.1870(8) 0.1439(5) 0.0195(4) 0.0136(13) Uani 1 1 d . U . . .
H1_3 H -0.2659 0.1454 -0.0251 0.016 Uiso 1 1 calc R U . . .
C2_3 C -0.1980(8) 0.1521(6) 0.0991(5) 0.0188(15) Uani 1 1 d . U . . .
H2_3 H -0.2859 0.1599 0.1173 0.023 Uiso 1 1 calc R U . . .
C3_3 C -0.0561(9) 0.1469(6) 0.1483(5) 0.0193(16) Uani 1 1 d . U . . .
H3_3 H -0.0318 0.1516 0.2048 0.023 Uiso 1 1 calc R U . . .
C4_3 C 0.0434(8) 0.1332(5) 0.0964(5) 0.0186(14) Uani 1 1 d . U . . .
H4_3 H 0.1450 0.1258 0.1121 0.022 Uiso 1 1 calc R U . . .
C5_3 C -0.0389(8) 0.1328(5) 0.0165(4) 0.0152(14) Uani 1 1 d . U . . .
H5_3 H -0.0007 0.1264 -0.0300 0.018 Uiso 1 1 calc R U . . .
Si1_4 Si 0.4196(2) 0.27178(16) -0.04123(12) 0.0128(4) Uani 1 1 d . . . . .
C2_4 C 0.3773(8) 0.1377(6) -0.0137(5) 0.0196(16) Uani 1 1 d . . . . .
H2A_4 H 0.3340 0.1413 0.0331 0.029 Uiso 1 1 calc R U . . .
H2B_4 H 0.4755 0.1202 -0.0003 0.029 Uiso 1 1 calc R U . . .
H2C_4 H 0.3005 0.0815 -0.0595 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.5641(7) 0.3820(6) 0.0443(4) 0.0167(15) Uani 1 1 d . . . . .
H3A_4 H 0.5760 0.4519 0.0302 0.025 Uiso 1 1 calc R U . . .
H3B_4 H 0.6666 0.3699 0.0550 0.025 Uiso 1 1 calc R U . . .
H3C_4 H 0.5257 0.3821 0.0926 0.025 Uiso 1 1 calc R U . . .
C4_4 C 0.5212(9) 0.2680(7) -0.1234(5) 0.0269(18) Uani 1 1 d . . . . .
H4A_4 H 0.4676 0.1997 -0.1643 0.040 Uiso 1 1 calc R U . . .
H4B_4 H 0.6315 0.2738 -0.1007 0.040 Uiso 1 1 calc R U . . .
H4C_4 H 0.5180 0.3287 -0.1484 0.040 Uiso 1 1 calc R U . . .
Si1_5 Si 0.1238(2) 0.25919(16) -0.17343(11) 0.0146(4) Uani 1 1 d . . . . .
C2_5 C 0.1861(10) 0.3690(7) -0.2257(5) 0.033(2) Uani 1 1 d . . . . .
H2A_5 H 0.1807 0.4366 -0.1956 0.049 Uiso 1 1 calc R U . . .
H2B_5 H 0.1156 0.3493 -0.2805 0.049 Uiso 1 1 calc R U . . .
H2C_5 H 0.2948 0.3790 -0.2285 0.049 Uiso 1 1 calc R U . . .
C3_5 C -0.0910(8) 0.2333(6) -0.1788(4) 0.0208(17) Uani 1 1 d . . . . .
H3A_5 H -0.1242 0.1803 -0.1475 0.031 Uiso 1 1 calc R U . . .
H3B_5 H -0.1542 0.2049 -0.2352 0.031 Uiso 1 1 calc R U . . .
H3C_5 H -0.1067 0.3011 -0.1564 0.031 Uiso 1 1 calc R U . . .
C4_5 C 0.1334(10) 0.1279(6) -0.2293(5) 0.031(2) Uani 1 1 d . . . . .
H4A_5 H 0.2394 0.1389 -0.2367 0.047 Uiso 1 1 calc R U . . .
H4B_5 H 0.0552 0.1032 -0.2822 0.047 Uiso 1 1 calc R U . . .
H4C_5 H 0.1106 0.0732 -0.1981 0.047 Uiso 1 1 calc R U . . .
W1_11 W 0.44659(3) 0.79600(2) 0.71926(2) 0.01278(8) Uani 1 1 d . . . . .
H1A_11 H 0.628(8) 0.775(5) 0.751(4) 0.019 Uiso 1 1 d . U . . .
H1B_11 H 0.467(8) 0.777(6) 0.811(4) 0.03(2) Uiso 1 1 d . . . . .
B2_11 B 0.5193(9) 0.6742(7) 0.5765(5) 0.0162(17) Uani 1 1 d . U . . .
H2_11 H 0.6217 0.6475 0.6070 0.03(2) Uiso 1 1 calc R . . . .
N3_11 N 0.5422(7) 0.7208(5) 0.5088(3) 0.0169(13) Uani 1 1 d . U . . .
C1_12 C 0.3793(8) 0.6547(5) 0.6139(4) 0.0143(13) Uani 1 1 d . U . . .
C2_12 C 0.2507(8) 0.6984(6) 0.6115(4) 0.0162(15) Uani 1 1 d . U . . .
H2_12 H 0.2139 0.7327 0.5713 0.019 Uiso 1 1 calc R U . . .
C3_12 C 0.1867(8) 0.6826(6) 0.6785(4) 0.0184(15) Uani 1 1 d . U . . .
H3_12 H 0.1017 0.7042 0.6903 0.022 Uiso 1 1 calc R U . . .
C4_12 C 0.2733(8) 0.6290(5) 0.7235(5) 0.0180(15) Uani 1 1 d . U . . .
H4_12 H 0.2568 0.6079 0.7712 0.022 Uiso 1 1 calc R U . . .
C5_12 C 0.3884(8) 0.6121(5) 0.6856(4) 0.0155(14) Uani 1 1 d . U . . .
H5_12 H 0.4621 0.5775 0.7043 0.019 Uiso 1 1 calc R U . . .
C1_13 C 0.5677(9) 0.9417(6) 0.6742(5) 0.0219(16) Uani 1 1 d . U . . .
H1_13 H 0.6048 0.9319 0.6275 0.026 Uiso 1 1 calc R U . . .
C2_13 C 0.6565(10) 0.9587(6) 0.7554(5) 0.0255(17) Uani 1 1 d . U . . .
H2_13 H 0.7642 0.9629 0.7724 0.031 Uiso 1 1 calc R U . . .
C3_13 C 0.5579(10) 0.9682(6) 0.8065(5) 0.0263(17) Uani 1 1 d . U . . .
H3_13 H 0.5882 0.9803 0.8637 0.032 Uiso 1 1 calc R U . . .
C4_13 C 0.4065(10) 0.9567(6) 0.7583(5) 0.0254(16) Uani 1 1 d . U . . .
H4_13 H 0.3170 0.9584 0.7772 0.030 Uiso 1 1 calc R U . . .
C5_13 C 0.4120(9) 0.9420(6) 0.6758(5) 0.0240(16) Uani 1 1 d . U . . .
H5_13 H 0.3276 0.9339 0.6303 0.029 Uiso 1 1 calc R U . . .
Si1_14 Si 0.3845(2) 0.70873(18) 0.42680(12) 0.0190(5) Uani 1 1 d . . . . .
C2_14 C 0.4439(10) 0.6929(8) 0.3293(5) 0.038(2) Uani 1 1 d . . . . .
H2A_14 H 0.5360 0.7550 0.3334 0.057 Uiso 1 1 calc R U . . .
H2B_14 H 0.3559 0.6893 0.2846 0.057 Uiso 1 1 calc R U . . .
H2C_14 H 0.4706 0.6261 0.3193 0.057 Uiso 1 1 calc R U . . .
C3_14 C 0.3207(10) 0.8311(6) 0.4391(5) 0.031(2) Uani 1 1 d . . . . .
H3A_14 H 0.2894 0.8414 0.4894 0.046 Uiso 1 1 calc R U . . .
H3B_14 H 0.2307 0.8213 0.3933 0.046 Uiso 1 1 calc R U . . .
H3C_14 H 0.4085 0.8948 0.4409 0.046 Uiso 1 1 calc R U . . .
C4_14 C 0.2152(9) 0.5836(6) 0.4126(4) 0.0256(18) Uani 1 1 d . . . . .
H4A_14 H 0.2483 0.5200 0.4004 0.038 Uiso 1 1 calc R U . . .
H4B_14 H 0.1273 0.5801 0.3678 0.038 Uiso 1 1 calc R U . . .
H4C_14 H 0.1809 0.5851 0.4622 0.038 Uiso 1 1 calc R U . . .
Si1_15 Si 0.7416(2) 0.77170(17) 0.50870(12) 0.0186(4) Uani 1 1 d . . . . .
C2_15 C 0.8054(10) 0.6654(7) 0.4553(5) 0.037(2) Uani 1 1 d . . . . .
H2A_15 H 0.7878 0.6038 0.4805 0.055 Uiso 1 1 calc R U . . .
H2B_15 H 0.9181 0.6949 0.4588 0.055 Uiso 1 1 calc R U . . .
H2C_15 H 0.7440 0.6413 0.3985 0.055 Uiso 1 1 calc R U . . .
C3_15 C 0.8743(10) 0.8246(7) 0.6137(5) 0.033(2) Uani 1 1 d . . . . .
H3A_15 H 0.8362 0.8755 0.6448 0.049 Uiso 1 1 calc R U . . .
H3B_15 H 0.9820 0.8617 0.6121 0.049 Uiso 1 1 calc R U . . .
H3C_15 H 0.8743 0.7642 0.6395 0.049 Uiso 1 1 calc R U . . .
C4_15 C 0.7744(10) 0.8905(7) 0.4626(5) 0.039(2) Uani 1 1 d . . . . .
H4A_15 H 0.6992 0.8708 0.4090 0.058 Uiso 1 1 calc R U . . .
H4B_15 H 0.8826 0.9126 0.4573 0.058 Uiso 1 1 calc R U . . .
H4C_15 H 0.7586 0.9506 0.4971 0.058 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
W1_1 C2_2 2.203(6) . ?
W1_1 C1_2 2.242(6) . ?
W1_1 C4_3 2.267(7) . ?
W1_1 C5_3 2.281(7) . ?
W1_1 C3_3 2.285(7) . ?
W1_1 C3_2 2.286(7) . ?
W1_1 C5_2 2.298(7) . ?
W1_1 C1_3 2.325(7) . ?
W1_1 C2_3 2.327(7) . ?
W1_1 C4_2 2.354(7) . ?
W1_1 H1A_1 1.74(7) . ?
W1_1 H2B_1 1.63(7) . ?
B2_1 N3_1 1.436(9) . ?
B2_1 C1_2 1.542(10) . ?
B2_1 H2_1 1.1500 . ?
N3_1 Si1_4 1.758(6) . ?
N3_1 Si1_5 1.764(6) . ?
C1_2 C2_2 1.449(9) . ?
C1_2 C5_2 1.454(9) . ?
C2_2 C3_2 1.434(10) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.420(10) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.402(10) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_3 C2_3 1.403(10) . ?
C1_3 C5_3 1.414(9) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.423(10) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.439(10) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.435(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
Si1_4 C3_4 1.863(7) . ?
Si1_4 C4_4 1.869(7) . ?
Si1_4 C2_4 1.874(7) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
Si1_5 C2_5 1.863(7) . ?
Si1_5 C3_5 1.878(7) . ?
Si1_5 C4_5 1.883(8) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
W1_11 C2_12 2.212(7) . ?
W1_11 C1_12 2.236(7) . ?
W1_11 C5_13 2.268(7) . ?
W1_11 C4_13 2.279(7) . ?
W1_11 C5_12 2.287(7) . ?
W1_11 C1_13 2.291(7) . ?
W1_11 C3_12 2.315(7) . ?
W1_11 C3_13 2.335(8) . ?
W1_11 C2_13 2.336(8) . ?
W1_11 C4_12 2.357(7) . ?
W1_11 H1A_11 1.76(7) . ?
W1_11 H1B_11 1.65(7) . ?
B2_11 N3_11 1.446(10) . ?
B2_11 C1_12 1.536(11) . ?
B2_11 H2_11 1.1500 . ?
N3_11 Si1_14 1.755(6) . ?
N3_11 Si1_15 1.761(6) . ?
C1_12 C2_12 1.446(10) . ?
C1_12 C5_12 1.451(9) . ?
C2_12 C3_12 1.434(10) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.408(10) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.405(10) . ?
C4_12 H4_12 0.9500 . ?
C5_12 H5_12 0.9500 . ?
C1_13 C2_13 1.422(11) . ?
C1_13 C5_13 1.433(10) . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.412(11) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.414(12) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.434(10) . ?
C4_13 H4_13 0.9500 . ?
C5_13 H5_13 0.9500 . ?
Si1_14 C4_14 1.864(8) . ?
Si1_14 C3_14 1.866(8) . ?
Si1_14 C2_14 1.889(8) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
Si1_15 C2_15 1.857(8) . ?
Si1_15 C4_15 1.864(8) . ?
Si1_15 C3_15 1.865(8) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 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
C2_2 W1_1 C1_2 38.0(2) . . ?
C2_2 W1_1 C4_3 84.9(3) . . ?
C1_2 W1_1 C4_3 108.7(2) . . ?
C2_2 W1_1 C5_3 102.4(3) . . ?
C1_2 W1_1 C5_3 104.0(2) . . ?
C4_3 W1_1 C5_3 36.8(3) . . ?
C2_2 W1_1 C3_3 106.0(3) . . ?
C1_2 W1_1 C3_3 140.7(3) . . ?
C4_3 W1_1 C3_3 36.9(3) . . ?
C5_3 W1_1 C3_3 61.0(3) . . ?
C2_2 W1_1 C3_2 37.2(2) . . ?
C1_2 W1_1 C3_2 62.8(3) . . ?
C4_3 W1_1 C3_2 99.5(3) . . ?
C5_3 W1_1 C3_2 131.2(3) . . ?
C3_3 W1_1 C3_2 98.3(3) . . ?
C2_2 W1_1 C5_2 61.1(2) . . ?
C1_2 W1_1 C5_2 37.3(2) . . ?
C4_3 W1_1 C5_2 144.4(2) . . ?
C5_3 W1_1 C5_2 136.6(2) . . ?
C3_3 W1_1 C5_2 157.6(3) . . ?
C3_2 W1_1 C5_2 60.0(3) . . ?
C2_2 W1_1 C1_3 138.2(2) . . ?
C1_2 W1_1 C1_3 129.9(2) . . ?
C4_3 W1_1 C1_3 60.2(3) . . ?
C5_3 W1_1 C1_3 35.7(2) . . ?
C3_3 W1_1 C1_3 59.9(3) . . ?
C3_2 W1_1 C1_3 157.5(2) . . ?
C5_2 W1_1 C1_3 142.2(2) . . ?
C2_2 W1_1 C2_3 141.5(2) . . ?
C1_2 W1_1 C2_3 163.4(3) . . ?
C4_3 W1_1 C2_3 60.1(3) . . ?
C5_3 W1_1 C2_3 59.6(3) . . ?
C3_3 W1_1 C2_3 35.9(3) . . ?
C3_2 W1_1 C2_3 128.3(3) . . ?
C5_2 W1_1 C2_3 155.4(2) . . ?
C1_3 W1_1 C2_3 35.1(2) . . ?
C2_2 W1_1 C4_2 60.4(2) . . ?
C1_2 W1_1 C4_2 61.3(2) . . ?
C4_3 W1_1 C4_2 135.0(3) . . ?
C5_3 W1_1 C4_2 162.6(2) . . ?
C3_3 W1_1 C4_2 123.4(3) . . ?
C3_2 W1_1 C4_2 35.6(2) . . ?
C5_2 W1_1 C4_2 35.1(2) . . ?
C1_3 W1_1 C4_2 161.4(2) . . ?
C2_3 W1_1 C4_2 135.2(3) . . ?
C2_2 W1_1 H1A_1 120(2) . . ?
C1_2 W1_1 H1A_1 82(2) . . ?
C4_3 W1_1 H1A_1 130(2) . . ?
C5_3 W1_1 H1A_1 94(2) . . ?
C3_3 W1_1 H1A_1 132(2) . . ?
C3_2 W1_1 H1A_1 127(2) . . ?
C5_2 W1_1 H1A_1 68(2) . . ?
C1_3 W1_1 H1A_1 76(2) . . ?
C2_3 W1_1 H1A_1 96(2) . . ?
C4_2 W1_1 H1A_1 93(2) . . ?
C2_2 W1_1 H2B_1 126(2) . . ?
C1_2 W1_1 H2B_1 124(2) . . ?
C4_3 W1_1 H2B_1 125(2) . . ?
C5_3 W1_1 H2B_1 129(2) . . ?
C3_3 W1_1 H2B_1 88(2) . . ?
C3_2 W1_1 H2B_1 90(2) . . ?
C5_2 W1_1 H2B_1 86(2) . . ?
C1_3 W1_1 H2B_1 94(2) . . ?
C2_3 W1_1 H2B_1 72(2) . . ?
C4_2 W1_1 H2B_1 69(2) . . ?
H1A_1 W1_1 H2B_1 77(3) . . ?
N3_1 B2_1 C1_2 131.7(6) . . ?
N3_1 B2_1 H2_1 114.2 . . ?
C1_2 B2_1 H2_1 114.2 . . ?
B2_1 N3_1 Si1_4 123.9(5) . . ?
B2_1 N3_1 Si1_5 111.3(4) . . ?
Si1_4 N3_1 Si1_5 123.8(3) . . ?
C2_2 C1_2 C5_2 104.0(6) . . ?
C2_2 C1_2 B2_1 134.1(6) . . ?
C5_2 C1_2 B2_1 118.3(6) . . ?
C2_2 C1_2 W1_1 69.5(4) . . ?
C5_2 C1_2 W1_1 73.4(4) . . ?
B2_1 C1_2 W1_1 105.0(4) . . ?
C3_2 C2_2 C1_2 110.0(6) . . ?
C3_2 C2_2 W1_1 74.6(4) . . ?
C1_2 C2_2 W1_1 72.4(4) . . ?
C3_2 C2_2 H2_2 125.0 . . ?
C1_2 C2_2 H2_2 125.0 . . ?
W1_1 C2_2 H2_2 119.7 . . ?
C4_2 C3_2 C2_2 107.0(6) . . ?
C4_2 C3_2 W1_1 74.8(4) . . ?
C2_2 C3_2 W1_1 68.3(4) . . ?
C4_2 C3_2 H3_2 126.5 . . ?
C2_2 C3_2 H3_2 126.5 . . ?
W1_1 C3_2 H3_2 122.1 . . ?
C5_2 C4_2 C3_2 108.6(6) . . ?
C5_2 C4_2 W1_1 70.3(4) . . ?
C3_2 C4_2 W1_1 69.6(4) . . ?
C5_2 C4_2 H4_2 125.7 . . ?
C3_2 C4_2 H4_2 125.7 . . ?
W1_1 C4_2 H4_2 126.0 . . ?
C4_2 C5_2 C1_2 110.3(6) . . ?
C4_2 C5_2 W1_1 74.7(4) . . ?
C1_2 C5_2 W1_1 69.2(4) . . ?
C4_2 C5_2 H5_2 124.8 . . ?
C1_2 C5_2 H5_2 124.8 . . ?
W1_1 C5_2 H5_2 122.8 . . ?
C2_3 C1_3 C5_3 108.7(6) . . ?
C2_3 C1_3 W1_1 72.5(4) . . ?
C5_3 C1_3 W1_1 70.4(4) . . ?
C2_3 C1_3 H1_3 125.7 . . ?
C5_3 C1_3 H1_3 125.7 . . ?
W1_1 C1_3 H1_3 123.0 . . ?
C1_3 C2_3 C3_3 109.0(6) . . ?
C1_3 C2_3 W1_1 72.4(4) . . ?
C3_3 C2_3 W1_1 70.4(4) . . ?
C1_3 C2_3 H2_3 125.5 . . ?
C3_3 C2_3 H2_3 125.5 . . ?
W1_1 C2_3 H2_3 123.3 . . ?
C2_3 C3_3 C4_3 107.0(7) . . ?
C2_3 C3_3 W1_1 73.6(4) . . ?
C4_3 C3_3 W1_1 70.9(4) . . ?
C2_3 C3_3 H3_3 126.5 . . ?
C4_3 C3_3 H3_3 126.5 . . ?
W1_1 C3_3 H3_3 120.8 . . ?
C5_3 C4_3 C3_3 107.5(6) . . ?
C5_3 C4_3 W1_1 72.1(4) . . ?
C3_3 C4_3 W1_1 72.3(4) . . ?
C5_3 C4_3 H4_3 126.2 . . ?
C3_3 C4_3 H4_3 126.2 . . ?
W1_1 C4_3 H4_3 121.1 . . ?
C1_3 C5_3 C4_3 107.8(6) . . ?
C1_3 C5_3 W1_1 73.8(4) . . ?
C4_3 C5_3 W1_1 71.1(4) . . ?
C1_3 C5_3 H5_3 126.1 . . ?
C4_3 C5_3 H5_3 126.1 . . ?
W1_1 C5_3 H5_3 120.8 . . ?
N3_1 Si1_4 C3_4 111.8(3) . . ?
N3_1 Si1_4 C4_4 111.1(3) . . ?
C3_4 Si1_4 C4_4 104.6(3) . . ?
N3_1 Si1_4 C2_4 109.2(3) . . ?
C3_4 Si1_4 C2_4 111.2(3) . . ?
C4_4 Si1_4 C2_4 108.9(3) . . ?
Si1_4 C2_4 H2A_4 109.5 . . ?
Si1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
Si1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
Si1_4 C3_4 H3A_4 109.5 . . ?
Si1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
Si1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
Si1_4 C4_4 H4A_4 109.5 . . ?
Si1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
Si1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
N3_1 Si1_5 C2_5 110.0(3) . . ?
N3_1 Si1_5 C3_5 111.3(3) . . ?
C2_5 Si1_5 C3_5 108.0(4) . . ?
N3_1 Si1_5 C4_5 111.7(3) . . ?
C2_5 Si1_5 C4_5 110.8(4) . . ?
C3_5 Si1_5 C4_5 105.1(4) . . ?
Si1_5 C2_5 H2A_5 109.5 . . ?
Si1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
Si1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
Si1_5 C3_5 H3A_5 109.5 . . ?
Si1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
Si1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
Si1_5 C4_5 H4A_5 109.5 . . ?
Si1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
Si1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_12 W1_11 C1_12 37.9(2) . . ?
C2_12 W1_11 C5_13 85.7(3) . . ?
C1_12 W1_11 C5_13 110.0(3) . . ?
C2_12 W1_11 C4_13 107.5(3) . . ?
C1_12 W1_11 C4_13 142.3(3) . . ?
C5_13 W1_11 C4_13 36.8(3) . . ?
C2_12 W1_11 C5_12 60.7(3) . . ?
C1_12 W1_11 C5_12 37.4(2) . . ?
C5_13 W1_11 C5_12 145.3(3) . . ?
C4_13 W1_11 C5_12 157.4(3) . . ?
C2_12 W1_11 C1_13 102.1(3) . . ?
C1_12 W1_11 C1_13 104.3(3) . . ?
C5_13 W1_11 C1_13 36.6(3) . . ?
C4_13 W1_11 C1_13 60.8(3) . . ?
C5_12 W1_11 C1_13 137.6(3) . . ?
C2_12 W1_11 C3_12 36.8(3) . . ?
C1_12 W1_11 C3_12 62.5(3) . . ?
C5_13 W1_11 C3_12 99.3(3) . . ?
C4_13 W1_11 C3_12 99.2(3) . . ?
C5_12 W1_11 C3_12 59.4(3) . . ?
C1_13 W1_11 C3_12 130.3(3) . . ?
C2_12 W1_11 C3_13 142.7(3) . . ?
C1_12 W1_11 C3_13 163.6(3) . . ?
C5_13 W1_11 C3_13 60.0(3) . . ?
C4_13 W1_11 C3_13 35.7(3) . . ?
C5_12 W1_11 C3_13 154.7(3) . . ?
C1_13 W1_11 C3_13 59.7(3) . . ?
C3_12 W1_11 C3_13 129.3(3) . . ?
C2_12 W1_11 C2_13 137.9(3) . . ?
C1_12 W1_11 C2_13 129.4(3) . . ?
C5_13 W1_11 C2_13 60.0(3) . . ?
C4_13 W1_11 C2_13 59.6(3) . . ?
C5_12 W1_11 C2_13 142.5(3) . . ?
C1_13 W1_11 C2_13 35.8(3) . . ?
C3_12 W1_11 C2_13 157.7(3) . . ?
C3_13 W1_11 C2_13 35.2(3) . . ?
C2_12 W1_11 C4_12 60.0(3) . . ?
C1_12 W1_11 C4_12 61.5(3) . . ?
C5_13 W1_11 C4_12 134.1(3) . . ?
C4_13 W1_11 C4_12 122.7(3) . . ?
C5_12 W1_11 C4_12 35.2(2) . . ?
C1_13 W1_11 C4_12 162.0(3) . . ?
C3_12 W1_11 C4_12 35.1(2) . . ?
C3_13 W1_11 C4_12 134.9(3) . . ?
C2_13 W1_11 C4_12 162.1(3) . . ?
C2_12 W1_11 H1A_11 126(2) . . ?
C1_12 W1_11 H1A_11 88(2) . . ?
C5_13 W1_11 H1A_11 126(2) . . ?
C4_13 W1_11 H1A_11 124(2) . . ?
C5_12 W1_11 H1A_11 75(2) . . ?
C1_13 W1_11 H1A_11 90(2) . . ?
C3_12 W1_11 H1A_11 133(2) . . ?
C3_13 W1_11 H1A_11 88(2) . . ?
C2_13 W1_11 H1A_11 69(2) . . ?
C4_12 W1_11 H1A_11 100(2) . . ?
C2_12 W1_11 H1B_11 126(3) . . ?
C1_12 W1_11 H1B_11 120(3) . . ?
C5_13 W1_11 H1B_11 128(3) . . ?
C4_13 W1_11 H1B_11 91(3) . . ?
C5_12 W1_11 H1B_11 83(3) . . ?
C1_13 W1_11 H1B_11 131(3) . . ?
C3_12 W1_11 H1B_11 91(3) . . ?
C3_13 W1_11 H1B_11 74(3) . . ?
C2_13 W1_11 H1B_11 96(3) . . ?
C4_12 W1_11 H1B_11 67(3) . . ?
H1A_11 W1_11 H1B_11 72(3) . . ?
N3_11 B2_11 C1_12 130.0(7) . . ?
N3_11 B2_11 H2_11 115.0 . . ?
C1_12 B2_11 H2_11 115.0 . . ?
B2_11 N3_11 Si1_14 122.5(5) . . ?
B2_11 N3_11 Si1_15 114.0(5) . . ?
Si1_14 N3_11 Si1_15 122.8(3) . . ?
C2_12 C1_12 C5_12 103.4(6) . . ?
C2_12 C1_12 B2_11 134.0(6) . . ?
C5_12 C1_12 B2_11 119.6(6) . . ?
C2_12 C1_12 W1_11 70.1(4) . . ?
C5_12 C1_12 W1_11 73.2(4) . . ?
B2_11 C1_12 W1_11 105.8(5) . . ?
C3_12 C2_12 C1_12 110.3(6) . . ?
C3_12 C2_12 W1_11 75.5(4) . . ?
C1_12 C2_12 W1_11 71.9(4) . . ?
C3_12 C2_12 H2_12 124.8 . . ?
C1_12 C2_12 H2_12 124.8 . . ?
W1_11 C2_12 H2_12 119.4 . . ?
C4_12 C3_12 C2_12 107.2(7) . . ?
C4_12 C3_12 W1_11 74.1(4) . . ?
C2_12 C3_12 W1_11 67.7(4) . . ?
C4_12 C3_12 H3_12 126.4 . . ?
C2_12 C3_12 H3_12 126.4 . . ?
W1_11 C3_12 H3_12 123.4 . . ?
C5_12 C4_12 C3_12 108.3(7) . . ?
C5_12 C4_12 W1_11 69.7(4) . . ?
C3_12 C4_12 W1_11 70.8(4) . . ?
C5_12 C4_12 H4_12 125.8 . . ?
C3_12 C4_12 H4_12 125.8 . . ?
W1_11 C4_12 H4_12 125.3 . . ?
C4_12 C5_12 C1_12 110.8(6) . . ?
C4_12 C5_12 W1_11 75.1(4) . . ?
C1_12 C5_12 W1_11 69.4(4) . . ?
C4_12 C5_12 H5_12 124.6 . . ?
C1_12 C5_12 H5_12 124.6 . . ?
W1_11 C5_12 H5_12 122.4 . . ?
C2_13 C1_13 C5_13 107.4(7) . . ?
C2_13 C1_13 W1_11 73.9(4) . . ?
C5_13 C1_13 W1_11 70.8(4) . . ?
C2_13 C1_13 H1_13 126.3 . . ?
C5_13 C1_13 H1_13 126.3 . . ?
W1_11 C1_13 H1_13 120.8 . . ?
C3_13 C2_13 C1_13 108.6(7) . . ?
C3_13 C2_13 W1_11 72.4(5) . . ?
C1_13 C2_13 W1_11 70.4(4) . . ?
C3_13 C2_13 H2_13 125.7 . . ?
C1_13 C2_13 H2_13 125.7 . . ?
W1_11 C2_13 H2_13 123.2 . . ?
C2_13 C3_13 C4_13 108.5(7) . . ?
C2_13 C3_13 W1_11 72.4(5) . . ?
C4_13 C3_13 W1_11 70.0(4) . . ?
C2_13 C3_13 H3_13 125.8 . . ?
C4_13 C3_13 H3_13 125.8 . . ?
W1_11 C3_13 H3_13 123.4 . . ?
C3_13 C4_13 C5_13 107.8(7) . . ?
C3_13 C4_13 W1_11 74.3(5) . . ?
C5_13 C4_13 W1_11 71.2(4) . . ?
C3_13 C4_13 H4_13 126.1 . . ?
C5_13 C4_13 H4_13 126.1 . . ?
W1_11 C4_13 H4_13 120.2 . . ?
C1_13 C5_13 C4_13 107.6(7) . . ?
C1_13 C5_13 W1_11 72.5(4) . . ?
C4_13 C5_13 W1_11 72.0(4) . . ?
C1_13 C5_13 H5_13 126.2 . . ?
C4_13 C5_13 H5_13 126.2 . . ?
W1_11 C5_13 H5_13 121.0 . . ?
N3_11 Si1_14 C4_14 111.0(3) . . ?
N3_11 Si1_14 C3_14 111.2(3) . . ?
C4_14 Si1_14 C3_14 110.9(4) . . ?
N3_11 Si1_14 C2_14 110.7(3) . . ?
C4_14 Si1_14 C2_14 105.1(4) . . ?
C3_14 Si1_14 C2_14 107.7(4) . . ?
Si1_14 C2_14 H2A_14 109.5 . . ?
Si1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
Si1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
Si1_14 C3_14 H3A_14 109.5 . . ?
Si1_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
Si1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
Si1_14 C4_14 H4A_14 109.5 . . ?
Si1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
Si1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
N3_11 Si1_15 C2_15 111.3(4) . . ?
N3_11 Si1_15 C4_15 110.6(4) . . ?
C2_15 Si1_15 C4_15 110.6(4) . . ?
N3_11 Si1_15 C3_15 111.2(3) . . ?
C2_15 Si1_15 C3_15 108.0(4) . . ?
C4_15 Si1_15 C3_15 104.9(4) . . ?
Si1_15 C2_15 H2A_15 109.5 . . ?
Si1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
Si1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
Si1_15 C3_15 H3A_15 109.5 . . ?
Si1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
Si1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
Si1_15 C4_15 H4A_15 109.5 . . ?
Si1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
Si1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?

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
C1_2 B2_1 N3_1 Si1_4 -26.4(10) . . . . ?
C1_2 B2_1 N3_1 Si1_5 164.2(6) . . . . ?
N3_1 B2_1 C1_2 C2_2 -21.9(13) . . . . ?
N3_1 B2_1 C1_2 C5_2 -176.8(7) . . . . ?
N3_1 B2_1 C1_2 W1_1 -97.8(7) . . . . ?
C5_2 C1_2 C2_2 C3_2 0.3(7) . . . . ?
B2_1 C1_2 C2_2 C3_2 -157.0(7) . . . . ?
W1_1 C1_2 C2_2 C3_2 -65.7(5) . . . . ?
C5_2 C1_2 C2_2 W1_1 66.0(4) . . . . ?
B2_1 C1_2 C2_2 W1_1 -91.4(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.0(8) . . . . ?
W1_1 C2_2 C3_2 C4_2 -65.3(5) . . . . ?
C1_2 C2_2 C3_2 W1_1 64.3(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.4(8) . . . . ?
W1_1 C3_2 C4_2 C5_2 -59.7(5) . . . . ?
C2_2 C3_2 C4_2 W1_1 61.0(5) . . . . ?
C3_2 C4_2 C5_2 C1_2 -1.2(8) . . . . ?
W1_1 C4_2 C5_2 C1_2 -60.4(5) . . . . ?
C3_2 C4_2 C5_2 W1_1 59.2(5) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.6(7) . . . . ?
B2_1 C1_2 C5_2 C4_2 162.2(6) . . . . ?
W1_1 C1_2 C5_2 C4_2 63.8(5) . . . . ?
C2_2 C1_2 C5_2 W1_1 -63.2(4) . . . . ?
B2_1 C1_2 C5_2 W1_1 98.5(6) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.2(8) . . . . ?
W1_1 C1_3 C2_3 C3_3 -61.3(5) . . . . ?
C5_3 C1_3 C2_3 W1_1 61.5(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.0(8) . . . . ?
W1_1 C2_3 C3_3 C4_3 -63.4(5) . . . . ?
C1_3 C2_3 C3_3 W1_1 62.5(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.3(8) . . . . ?
W1_1 C3_3 C4_3 C5_3 -64.0(5) . . . . ?
C2_3 C3_3 C4_3 W1_1 65.3(5) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.6(8) . . . . ?
W1_1 C1_3 C5_3 C4_3 63.4(5) . . . . ?
C2_3 C1_3 C5_3 W1_1 -62.8(5) . . . . ?
C3_3 C4_3 C5_3 C1_3 -1.2(8) . . . . ?
W1_1 C4_3 C5_3 C1_3 -65.2(5) . . . . ?
C3_3 C4_3 C5_3 W1_1 64.1(5) . . . . ?
B2_1 N3_1 Si1_4 C3_4 -22.0(6) . . . . ?
Si1_5 N3_1 Si1_4 C3_4 146.1(4) . . . . ?
B2_1 N3_1 Si1_4 C4_4 -138.4(6) . . . . ?
Si1_5 N3_1 Si1_4 C4_4 29.7(5) . . . . ?
B2_1 N3_1 Si1_4 C2_4 101.5(6) . . . . ?
Si1_5 N3_1 Si1_4 C2_4 -90.4(4) . . . . ?
B2_1 N3_1 Si1_5 C2_5 79.7(5) . . . . ?
Si1_4 N3_1 Si1_5 C2_5 -89.7(5) . . . . ?
B2_1 N3_1 Si1_5 C3_5 -39.9(5) . . . . ?
Si1_4 N3_1 Si1_5 C3_5 150.8(4) . . . . ?
B2_1 N3_1 Si1_5 C4_5 -156.9(5) . . . . ?
Si1_4 N3_1 Si1_5 C4_5 33.7(5) . . . . ?
C1_12 B2_11 N3_11 Si1_14 -30.9(11) . . . . ?
C1_12 B2_11 N3_11 Si1_15 158.4(6) . . . . ?
N3_11 B2_11 C1_12 C2_12 -19.5(14) . . . . ?
N3_11 B2_11 C1_12 C5_12 -176.2(7) . . . . ?
N3_11 B2_11 C1_12 W1_11 -96.9(8) . . . . ?
C5_12 C1_12 C2_12 C3_12 0.0(8) . . . . ?
B2_11 C1_12 C2_12 C3_12 -159.3(7) . . . . ?
W1_11 C1_12 C2_12 C3_12 -66.3(5) . . . . ?
C5_12 C1_12 C2_12 W1_11 66.3(4) . . . . ?
B2_11 C1_12 C2_12 W1_11 -93.0(8) . . . . ?
C1_12 C2_12 C3_12 C4_12 -0.1(8) . . . . ?
W1_11 C2_12 C3_12 C4_12 -64.1(5) . . . . ?
C1_12 C2_12 C3_12 W1_11 64.0(5) . . . . ?
C2_12 C3_12 C4_12 C5_12 0.1(8) . . . . ?
W1_11 C3_12 C4_12 C5_12 -59.8(5) . . . . ?
C2_12 C3_12 C4_12 W1_11 59.9(5) . . . . ?
C3_12 C4_12 C5_12 C1_12 -0.1(8) . . . . ?
W1_11 C4_12 C5_12 C1_12 -60.6(5) . . . . ?
C3_12 C4_12 C5_12 W1_11 60.5(5) . . . . ?
C2_12 C1_12 C5_12 C4_12 0.0(8) . . . . ?
B2_11 C1_12 C5_12 C4_12 163.1(6) . . . . ?
W1_11 C1_12 C5_12 C4_12 64.1(5) . . . . ?
C2_12 C1_12 C5_12 W1_11 -64.1(4) . . . . ?
B2_11 C1_12 C5_12 W1_11 98.9(6) . . . . ?
C5_13 C1_13 C2_13 C3_13 0.6(9) . . . . ?
W1_11 C1_13 C2_13 C3_13 -62.7(5) . . . . ?
C5_13 C1_13 C2_13 W1_11 63.3(5) . . . . ?
C1_13 C2_13 C3_13 C4_13 0.3(9) . . . . ?
W1_11 C2_13 C3_13 C4_13 -61.0(5) . . . . ?
C1_13 C2_13 C3_13 W1_11 61.4(5) . . . . ?
C2_13 C3_13 C4_13 C5_13 -1.2(9) . . . . ?
W1_11 C3_13 C4_13 C5_13 -63.8(5) . . . . ?
C2_13 C3_13 C4_13 W1_11 62.6(5) . . . . ?
C2_13 C1_13 C5_13 C4_13 -1.4(8) . . . . ?
W1_11 C1_13 C5_13 C4_13 64.0(5) . . . . ?
C2_13 C1_13 C5_13 W1_11 -65.3(5) . . . . ?
C3_13 C4_13 C5_13 C1_13 1.6(8) . . . . ?
W1_11 C4_13 C5_13 C1_13 -64.3(5) . . . . ?
C3_13 C4_13 C5_13 W1_11 65.9(5) . . . . ?
B2_11 N3_11 Si1_14 C4_14 -27.2(7) . . . . ?
Si1_15 N3_11 Si1_14 C4_14 142.7(4) . . . . ?
B2_11 N3_11 Si1_14 C3_14 96.7(6) . . . . ?
Si1_15 N3_11 Si1_14 C3_14 -93.4(5) . . . . ?
B2_11 N3_11 Si1_14 C2_14 -143.6(6) . . . . ?
Si1_15 N3_11 Si1_14 C2_14 26.3(5) . . . . ?
B2_11 N3_11 Si1_15 C2_15 88.5(6) . . . . ?
Si1_14 N3_11 Si1_15 C2_15 -82.1(5) . . . . ?
B2_11 N3_11 Si1_15 C4_15 -148.1(6) . . . . ?
Si1_14 N3_11 Si1_15 C4_15 41.3(5) . . . . ?
B2_11 N3_11 Si1_15 C3_15 -31.9(6) . . . . ?
Si1_14 N3_11 Si1_15 C3_15 157.4(4) . . . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_AlHo009_a
_database_code_depnum_ccdc_archive 'CCDC 1999139'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-25 deposited with the CCDC.	2020-05-20 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         'C49 H108 B4 N4 Si8 W2'
_chemical_formula_sum            'C49 H108 B4 N4 Si8 W2'
_chemical_formula_weight         1389.05

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.0424(6)
_cell_length_b                   8.8836(5)
_cell_length_c                   31.4360(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.468(3)
_cell_angle_gamma                90
_cell_volume                     3362.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.81


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    3.593
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_T_max  0.6652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -3.00 0.0110
-2.00 1.00 1.00 0.0910
-1.00 0.00 2.00 0.0870
-1.00 0.00 -2.00 0.0440
1.00 2.00 0.00 0.0260
2.00 0.00 1.00 0.0020

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            118525
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.296
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6624
_reflns_number_gt                6014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+4.1199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6624
_refine_ls_number_parameters     354
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_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
W1 W 0.68706(2) 0.48115(2) 0.68713(2) 0.01206(4) Uani 1 1 d . . . . .
H2 H 0.680(3) 0.553(4) 0.7320(10) 0.035(9) Uiso 1 1 d . . . . .
H1 H 0.783(3) 0.409(4) 0.7144(10) 0.036(9) Uiso 1 1 d . . . . .
C1_1 C 0.5055(2) 0.4245(3) 0.69451(8) 0.0137(6) Uani 1 1 d . . . . .
C2_1 C 0.5661(2) 0.3403(3) 0.72670(9) 0.0158(6) Uani 1 1 d . . . . .
H2_1 H 0.5556 0.3504 0.7574 0.019 Uiso 1 1 calc R U . . .
C3_1 C 0.6372(2) 0.2360(3) 0.70731(9) 0.0172(6) Uani 1 1 d . . . . .
H3_1 H 0.6853 0.1638 0.7222 0.021 Uiso 1 1 calc R U . . .
C4_1 C 0.6268(2) 0.2515(3) 0.66272(9) 0.0169(6) Uani 1 1 d . . . . .
H4_1 H 0.6636 0.1892 0.6413 0.020 Uiso 1 1 calc R U . . .
C5_1 C 0.5457(2) 0.3643(3) 0.65456(8) 0.0137(6) Uani 1 1 d . . . . .
H5_1 H 0.5161 0.3904 0.6264 0.016 Uiso 1 1 calc R U . . .
C1_2 C 0.8184(2) 0.5409(3) 0.63921(8) 0.0149(6) Uani 1 1 d . . . . .
C2_2 C 0.7116(2) 0.5988(3) 0.62525(8) 0.0153(6) Uani 1 1 d . . . . .
H2_2 H 0.6744 0.5718 0.5985 0.018 Uiso 1 1 calc R U . . .
C3_2 C 0.6743(2) 0.7113(3) 0.65388(8) 0.0156(6) Uani 1 1 d . . . . .
H3_2 H 0.6069 0.7721 0.6507 0.019 Uiso 1 1 calc R U . . .
C4_2 C 0.7566(2) 0.7287(3) 0.68574(9) 0.0169(6) Uani 1 1 d . . . . .
H4_2 H 0.7548 0.8009 0.7093 0.020 Uiso 1 1 calc R U . . .
C5_2 C 0.8423(2) 0.6257(3) 0.67751(8) 0.0156(6) Uani 1 1 d . . . . .
H5_2 H 0.9109 0.6169 0.6943 0.019 Uiso 1 1 calc R U . . .
B1_3 B 0.4434(2) 0.5710(4) 0.70627(10) 0.0142(6) Uani 1 1 d . . . . .
H1_3 H 0.4558(19) 0.606(3) 0.7398(8) 0.003(6) Uiso 1 1 d . . . . .
N1_3 N 0.37357(18) 0.6633(2) 0.67995(7) 0.0146(5) Uani 1 1 d . . . . .
Si1_3 Si 0.29888(6) 0.59511(9) 0.63593(2) 0.01886(17) Uani 1 1 d . . . . .
Si2_3 Si 0.35570(7) 0.84849(9) 0.69874(3) 0.02241(18) Uani 1 1 d . . . . .
C1_3 C 0.2667(3) 0.3913(3) 0.64139(11) 0.0308(8) Uani 1 1 d . . . . .
H1A_3 H 0.2142 0.3622 0.6198 0.046 Uiso 1 1 calc R U . . .
H1B_3 H 0.2356 0.3727 0.6689 0.046 Uiso 1 1 calc R U . . .
H1C_3 H 0.3336 0.3337 0.6383 0.046 Uiso 1 1 calc R U . . .
C2_3 C 0.3762(3) 0.6306(4) 0.58528(9) 0.0310(8) Uani 1 1 d . . . . .
H2A_3 H 0.3373 0.5844 0.5619 0.047 Uiso 1 1 calc R U . . .
H2B_3 H 0.4495 0.5886 0.5876 0.047 Uiso 1 1 calc R U . . .
H2C_3 H 0.3815 0.7371 0.5805 0.047 Uiso 1 1 calc R U . . .
C3_3 C 0.1593(3) 0.6870(4) 0.63202(11) 0.0332(8) Uani 1 1 d . . . . .
H3A_3 H 0.1206 0.6500 0.6073 0.050 Uiso 1 1 calc R U . . .
H3B_3 H 0.1685 0.7940 0.6297 0.050 Uiso 1 1 calc R U . . .
H3C_3 H 0.1173 0.6642 0.6570 0.050 Uiso 1 1 calc R U . . .
C4_3 C 0.4688(3) 0.9082(4) 0.73571(11) 0.0334(8) Uani 1 1 d . . . . .
H4A_3 H 0.5394 0.8826 0.7237 0.050 Uiso 1 1 calc R U . . .
H4B_3 H 0.4604 0.8578 0.7625 0.050 Uiso 1 1 calc R U . . .
H4C_3 H 0.4649 1.0151 0.7400 0.050 Uiso 1 1 calc R U . . .
C5_3 C 0.2224(3) 0.8679(5) 0.72751(13) 0.0554(12) Uani 1 1 d . . . . .
H5A_3 H 0.1616 0.8545 0.7079 0.083 Uiso 1 1 calc R U . . .
H5B_3 H 0.2181 0.9662 0.7401 0.083 Uiso 1 1 calc R U . . .
H5C_3 H 0.2184 0.7929 0.7494 0.083 Uiso 1 1 calc R U . . .
C6_3 C 0.3632(4) 0.9807(4) 0.65261(13) 0.0487(11) Uani 1 1 d . . . . .
H6A_3 H 0.4339 0.9703 0.6390 0.073 Uiso 1 1 calc R U . . .
H6B_3 H 0.3546 1.0823 0.6625 0.073 Uiso 1 1 calc R U . . .
H6C_3 H 0.3050 0.9575 0.6326 0.073 Uiso 1 1 calc R U . . .
B1_4 B 0.8850(3) 0.3952(4) 0.62971(10) 0.0165(7) Uani 1 1 d . . . . .
H1_4 H 0.950(2) 0.375(3) 0.6543(8) 0.012(7) Uiso 1 1 d . . . . .
N1_4 N 0.87439(18) 0.2925(3) 0.59453(7) 0.0158(5) Uani 1 1 d . . . . .
Si1_4 Si 0.93052(7) 0.11138(9) 0.60299(2) 0.01975(17) Uani 1 1 d . . . . .
Si2_4 Si 0.81948(7) 0.34725(9) 0.54509(2) 0.01949(18) Uani 1 1 d . . . . .
C1_4 C 0.9475(3) 0.0694(4) 0.66060(10) 0.0376(9) Uani 1 1 d . . . . .
H1A_4 H 0.9644 -0.0354 0.6643 0.056 Uiso 1 1 calc R U . . .
H1B_4 H 0.8799 0.0929 0.6751 0.056 Uiso 1 1 calc R U . . .
H1C_4 H 1.0070 0.1291 0.6721 0.056 Uiso 1 1 calc R U . . .
C2_4 C 1.0687(3) 0.0920(4) 0.57711(10) 0.0318(8) Uani 1 1 d . . . . .
H2A_4 H 1.0621 0.1180 0.5476 0.048 Uiso 1 1 calc R U . . .
H2B_4 H 1.0940 -0.0101 0.5797 0.048 Uiso 1 1 calc R U . . .
H2C_4 H 1.1210 0.1582 0.5907 0.048 Uiso 1 1 calc R U . . .
C3_4 C 0.8328(3) -0.0346(4) 0.58207(11) 0.0369(8) Uani 1 1 d . . . . .
H3A_4 H 0.8327 -0.0323 0.5515 0.055 Uiso 1 1 calc R U . . .
H3B_4 H 0.7593 -0.0143 0.5922 0.055 Uiso 1 1 calc R U . . .
H3C_4 H 0.8562 -0.1322 0.5917 0.055 Uiso 1 1 calc R U . . .
C4_4 C 0.8752(3) 0.2311(4) 0.50054(9) 0.0298(8) Uani 1 1 d . . . . .
H4A_4 H 0.8470 0.2689 0.4740 0.045 Uiso 1 1 calc R U . . .
H4B_4 H 0.8523 0.1284 0.5041 0.045 Uiso 1 1 calc R U . . .
H4C_4 H 0.9548 0.2364 0.5007 0.045 Uiso 1 1 calc R U . . .
C5_4 C 0.6640(2) 0.3249(4) 0.54287(9) 0.0269(7) Uani 1 1 d . . . . .
H5A_4 H 0.6358 0.3695 0.5172 0.040 Uiso 1 1 calc R U . . .
H5B_4 H 0.6316 0.3741 0.5670 0.040 Uiso 1 1 calc R U . . .
H5C_4 H 0.6455 0.2199 0.5434 0.040 Uiso 1 1 calc R U . . .
C6_4 C 0.8614(3) 0.5446(4) 0.53297(10) 0.0308(8) Uani 1 1 d . . . . .
H6A_4 H 0.8476 0.5653 0.5034 0.046 Uiso 1 1 calc R U . . .
H6B_4 H 0.9390 0.5573 0.5392 0.046 Uiso 1 1 calc R U . . .
H6C_4 H 0.8190 0.6129 0.5501 0.046 Uiso 1 1 calc R U . . .
C1_5 C 0.6408(14) -0.1665(19) 0.4670(5) 0.067(5) Uani 0.5 1 d D . P A -1
H1A_5 H 0.6847 -0.2507 0.4762 0.100 Uiso 0.5 1 calc R U P A -1
H1B_5 H 0.5950 -0.1960 0.4433 0.100 Uiso 0.5 1 calc R U P A -1
H1C_5 H 0.6888 -0.0858 0.4586 0.100 Uiso 0.5 1 calc R U P A -1
C2_5 C 0.5684(6) -0.1148(8) 0.5028(2) 0.0399(15) Uani 0.5 1 d D U P A -1
H2A_5 H 0.6154 -0.0881 0.5268 0.048 Uiso 0.5 1 calc R U P A -1
H2B_5 H 0.5218 -0.1981 0.5115 0.048 Uiso 0.5 1 calc R U P A -1
C3_5 C 0.4943(8) 0.0191(11) 0.4920(3) 0.0409(14) Uani 0.5 1 d D U P A -1
H3A_5 H 0.5413 0.1032 0.4842 0.049 Uiso 0.5 1 calc R U P A -1
H3B_5 H 0.4494 -0.0066 0.4673 0.049 Uiso 0.5 1 calc R U P A -1
C4_5 C 0.4179(6) 0.0694(10) 0.5273(3) 0.0438(15) Uani 0.5 1 d D U P A -1
H4A_5 H 0.3637 -0.0091 0.5325 0.053 Uiso 0.5 1 calc R U P A -1
H4B_5 H 0.4611 0.0835 0.5531 0.053 Uiso 0.5 1 calc R U P A -1
C5_5 C 0.3579(15) 0.2134(16) 0.5168(6) 0.066(5) Uani 0.5 1 d D . P A -1
H5A_5 H 0.3107 0.2406 0.5400 0.099 Uiso 0.5 1 calc R U P A -1
H5B_5 H 0.4111 0.2921 0.5121 0.099 Uiso 0.5 1 calc R U P A -1
H5C_5 H 0.3138 0.1995 0.4915 0.099 Uiso 0.5 1 calc R U P A -1


_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
W1 C2_2 2.230(3) . ?
W1 C5_1 2.235(3) . ?
W1 C1_2 2.257(3) . ?
W1 C1_1 2.258(3) . ?
W1 C5_2 2.291(3) . ?
W1 C2_1 2.294(3) . ?
W1 C4_1 2.295(3) . ?
W1 C3_2 2.301(3) . ?
W1 C3_1 2.348(3) . ?
W1 C4_2 2.354(3) . ?
W1 H2 1.55(3) . ?
W1 H1 1.57(3) . ?
C1_1 C2_1 1.451(4) . ?
C1_1 C5_1 1.452(4) . ?
C1_1 B1_3 1.547(4) . ?
C2_1 C3_1 1.404(4) . ?
C2_1 H2_1 0.9800 . ?
C3_1 C4_1 1.413(4) . ?
C3_1 H3_1 0.9800 . ?
C4_1 C5_1 1.421(4) . ?
C4_1 H4_1 0.9800 . ?
C5_1 H5_1 0.9800 . ?
C1_2 C5_2 1.447(4) . ?
C1_2 C2_2 1.450(4) . ?
C1_2 B1_4 1.553(4) . ?
C2_2 C3_2 1.420(4) . ?
C2_2 H2_2 0.9800 . ?
C3_2 C4_2 1.412(4) . ?
C3_2 H3_2 0.9800 . ?
C4_2 C5_2 1.405(4) . ?
C4_2 H4_2 0.9800 . ?
C5_2 H5_2 0.9800 . ?
B1_3 N1_3 1.433(4) . ?
B1_3 H1_3 1.11(2) . ?
N1_3 Si1_3 1.752(2) . ?
N1_3 Si2_3 1.762(2) . ?
Si1_3 C1_3 1.860(3) . ?
Si1_3 C3_3 1.871(3) . ?
Si1_3 C2_3 1.878(3) . ?
Si2_3 C5_3 1.857(4) . ?
Si2_3 C4_3 1.860(3) . ?
Si2_3 C6_3 1.869(4) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1B_3 0.9600 . ?
C1_3 H1C_3 0.9600 . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2B_3 0.9600 . ?
C2_3 H2C_3 0.9600 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
C4_3 H4A_3 0.9600 . ?
C4_3 H4B_3 0.9600 . ?
C4_3 H4C_3 0.9600 . ?
C5_3 H5A_3 0.9600 . ?
C5_3 H5B_3 0.9600 . ?
C5_3 H5C_3 0.9600 . ?
C6_3 H6A_3 0.9600 . ?
C6_3 H6B_3 0.9600 . ?
C6_3 H6C_3 0.9600 . ?
B1_4 N1_4 1.439(4) . ?
B1_4 H1_4 1.11(3) . ?
N1_4 Si2_4 1.753(2) . ?
N1_4 Si1_4 1.764(2) . ?
Si1_4 C1_4 1.859(3) . ?
Si1_4 C2_4 1.866(3) . ?
Si1_4 C3_4 1.867(3) . ?
Si2_4 C6_4 1.865(3) . ?
Si2_4 C4_4 1.868(3) . ?
Si2_4 C5_4 1.883(3) . ?
C1_4 H1A_4 0.9600 . ?
C1_4 H1B_4 0.9600 . ?
C1_4 H1C_4 0.9600 . ?
C2_4 H2A_4 0.9600 . ?
C2_4 H2B_4 0.9600 . ?
C2_4 H2C_4 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C4_4 H4A_4 0.9600 . ?
C4_4 H4B_4 0.9600 . ?
C4_4 H4C_4 0.9600 . ?
C5_4 H5A_4 0.9600 . ?
C5_4 H5B_4 0.9600 . ?
C5_4 H5C_4 0.9600 . ?
C6_4 H6A_4 0.9600 . ?
C6_4 H6B_4 0.9600 . ?
C6_4 H6C_4 0.9600 . ?
C1_5 C2_5 1.502(13) . ?
C1_5 H1A_5 0.9600 . ?
C1_5 H1B_5 0.9600 . ?
C1_5 H1C_5 0.9600 . ?
C2_5 C3_5 1.523(10) . ?
C2_5 H2A_5 0.9700 . ?
C2_5 H2B_5 0.9700 . ?
C3_5 C4_5 1.514(11) . ?
C3_5 H3A_5 0.9700 . ?
C3_5 H3B_5 0.9700 . ?
C4_5 C5_5 1.504(12) . ?
C4_5 H4A_5 0.9700 . ?
C4_5 H4B_5 0.9700 . ?
C5_5 H5A_5 0.9600 . ?
C5_5 H5B_5 0.9600 . ?
C5_5 H5C_5 0.9600 . ?

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_2 W1 C5_1 85.65(10) . . ?
C2_2 W1 C1_2 37.70(10) . . ?
C5_1 W1 C1_2 109.82(9) . . ?
C2_2 W1 C1_1 109.24(9) . . ?
C5_1 W1 C1_1 37.69(9) . . ?
C1_2 W1 C1_1 143.69(9) . . ?
C2_2 W1 C5_2 60.51(10) . . ?
C5_1 W1 C5_2 145.04(9) . . ?
C1_2 W1 C5_2 37.11(9) . . ?
C1_1 W1 C5_2 158.58(10) . . ?
C2_2 W1 C2_1 144.87(10) . . ?
C5_1 W1 C2_1 60.69(10) . . ?
C1_2 W1 C2_1 160.35(10) . . ?
C1_1 W1 C2_1 37.16(9) . . ?
C5_2 W1 C2_1 154.15(10) . . ?
C2_2 W1 C4_1 99.71(10) . . ?
C5_1 W1 C4_1 36.54(10) . . ?
C1_2 W1 C4_1 101.95(10) . . ?
C1_1 W1 C4_1 62.14(10) . . ?
C5_2 W1 C4_1 135.25(10) . . ?
C2_1 W1 C4_1 59.75(10) . . ?
C2_2 W1 C3_2 36.49(9) . . ?
C5_1 W1 C3_2 99.03(10) . . ?
C1_2 W1 C3_2 62.11(10) . . ?
C1_1 W1 C3_2 100.58(9) . . ?
C5_2 W1 C3_2 59.55(10) . . ?
C2_1 W1 C3_2 133.68(10) . . ?
C4_1 W1 C3_2 128.18(10) . . ?
C2_2 W1 C3_1 134.94(10) . . ?
C5_1 W1 C3_1 59.83(10) . . ?
C1_2 W1 C3_1 125.50(10) . . ?
C1_1 W1 C3_1 61.02(9) . . ?
C5_2 W1 C3_1 140.05(10) . . ?
C2_1 W1 C3_1 35.19(9) . . ?
C4_1 W1 C3_1 35.42(10) . . ?
C3_2 W1 C3_1 158.56(10) . . ?
C2_2 W1 C4_2 59.75(10) . . ?
C5_1 W1 C4_2 134.06(10) . . ?
C1_2 W1 C4_2 61.07(10) . . ?
C1_1 W1 C4_2 123.73(10) . . ?
C5_2 W1 C4_2 35.17(9) . . ?
C2_1 W1 C4_2 138.35(10) . . ?
C4_1 W1 C4_2 159.35(10) . . ?
C3_2 W1 C4_2 35.30(9) . . ?
C3_1 W1 C4_2 164.47(10) . . ?
C2_2 W1 H2 127.5(12) . . ?
C5_1 W1 H2 124.0(12) . . ?
C1_2 W1 H2 123.7(12) . . ?
C1_1 W1 H2 86.4(12) . . ?
C5_2 W1 H2 86.6(12) . . ?
C2_1 W1 H2 72.0(12) . . ?
C4_1 W1 H2 130.5(12) . . ?
C3_2 W1 H2 92.5(12) . . ?
C3_1 W1 H2 96.9(12) . . ?
C4_2 W1 H2 69.8(12) . . ?
C2_2 W1 H1 124.4(12) . . ?
C5_1 W1 H1 128.0(12) . . ?
C1_2 W1 H1 86.7(11) . . ?
C1_1 W1 H1 124.3(12) . . ?
C5_2 W1 H1 72.7(12) . . ?
C2_1 W1 H1 87.1(12) . . ?
C4_1 W1 H1 92.8(12) . . ?
C3_2 W1 H1 131.0(12) . . ?
C3_1 W1 H1 70.3(12) . . ?
C4_2 W1 H1 97.5(12) . . ?
H2 W1 H1 73.6(16) . . ?
C2_1 C1_1 C5_1 104.1(2) . . ?
C2_1 C1_1 B1_3 120.6(2) . . ?
C5_1 C1_1 B1_3 133.0(2) . . ?
C2_1 C1_1 W1 72.78(14) . . ?
C5_1 C1_1 W1 70.32(14) . . ?
B1_3 C1_1 W1 107.88(17) . . ?
C3_1 C2_1 C1_1 110.1(2) . . ?
C3_1 C2_1 W1 74.50(15) . . ?
C1_1 C2_1 W1 70.05(14) . . ?
C3_1 C2_1 H2_1 124.9 . . ?
C1_1 C2_1 H2_1 124.9 . . ?
W1 C2_1 H2_1 124.9 . . ?
C2_1 C3_1 C4_1 108.5(2) . . ?
C2_1 C3_1 W1 70.31(15) . . ?
C4_1 C3_1 W1 70.23(15) . . ?
C2_1 C3_1 H3_1 125.8 . . ?
C4_1 C3_1 H3_1 125.8 . . ?
W1 C3_1 H3_1 125.8 . . ?
C3_1 C4_1 C5_1 107.6(2) . . ?
C3_1 C4_1 W1 74.35(16) . . ?
C5_1 C4_1 W1 69.45(15) . . ?
C3_1 C4_1 H4_1 126.1 . . ?
C5_1 C4_1 H4_1 126.1 . . ?
W1 C4_1 H4_1 126.1 . . ?
C4_1 C5_1 C1_1 109.7(2) . . ?
C4_1 C5_1 W1 74.00(15) . . ?
C1_1 C5_1 W1 71.99(14) . . ?
C4_1 C5_1 H5_1 125.0 . . ?
C1_1 C5_1 H5_1 125.0 . . ?
W1 C5_1 H5_1 125.0 . . ?
C5_2 C1_2 C2_2 103.7(2) . . ?
C5_2 C1_2 B1_4 119.6(2) . . ?
C2_2 C1_2 B1_4 134.1(2) . . ?
C5_2 C1_2 W1 72.71(15) . . ?
C2_2 C1_2 W1 70.15(14) . . ?
B1_4 C1_2 W1 107.36(18) . . ?
C3_2 C2_2 C1_2 110.0(2) . . ?
C3_2 C2_2 W1 74.46(15) . . ?
C1_2 C2_2 W1 72.15(15) . . ?
C3_2 C2_2 H2_2 124.9 . . ?
C1_2 C2_2 H2_2 124.9 . . ?
W1 C2_2 H2_2 124.9 . . ?
C4_2 C3_2 C2_2 107.6(2) . . ?
C4_2 C3_2 W1 74.41(15) . . ?
C2_2 C3_2 W1 69.04(15) . . ?
C4_2 C3_2 H3_2 126.1 . . ?
C2_2 C3_2 H3_2 126.1 . . ?
W1 C3_2 H3_2 126.1 . . ?
C5_2 C4_2 C3_2 108.1(2) . . ?
C5_2 C4_2 W1 69.94(15) . . ?
C3_2 C4_2 W1 70.29(15) . . ?
C5_2 C4_2 H4_2 126.0 . . ?
C3_2 C4_2 H4_2 126.0 . . ?
W1 C4_2 H4_2 126.0 . . ?
C4_2 C5_2 C1_2 110.6(2) . . ?
C4_2 C5_2 W1 74.88(15) . . ?
C1_2 C5_2 W1 70.18(14) . . ?
C4_2 C5_2 H5_2 124.7 . . ?
C1_2 C5_2 H5_2 124.7 . . ?
W1 C5_2 H5_2 124.7 . . ?
N1_3 B1_3 C1_1 128.7(3) . . ?
N1_3 B1_3 H1_3 117.5(13) . . ?
C1_1 B1_3 H1_3 113.7(13) . . ?
B1_3 N1_3 Si1_3 123.6(2) . . ?
B1_3 N1_3 Si2_3 114.42(19) . . ?
Si1_3 N1_3 Si2_3 121.63(13) . . ?
N1_3 Si1_3 C1_3 111.71(13) . . ?
N1_3 Si1_3 C3_3 110.85(13) . . ?
C1_3 Si1_3 C3_3 104.06(15) . . ?
N1_3 Si1_3 C2_3 110.88(13) . . ?
C1_3 Si1_3 C2_3 110.30(16) . . ?
C3_3 Si1_3 C2_3 108.81(15) . . ?
N1_3 Si2_3 C5_3 110.99(16) . . ?
N1_3 Si2_3 C4_3 112.64(13) . . ?
C5_3 Si2_3 C4_3 107.50(17) . . ?
N1_3 Si2_3 C6_3 108.66(15) . . ?
C5_3 Si2_3 C6_3 111.5(2) . . ?
C4_3 Si2_3 C6_3 105.41(17) . . ?
Si1_3 C1_3 H1A_3 109.5 . . ?
Si1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
Si1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si2_3 C4_3 H4A_3 109.5 . . ?
Si2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
Si2_3 C5_3 H5A_3 109.5 . . ?
Si2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
Si2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
Si2_3 C6_3 H6A_3 109.5 . . ?
Si2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
Si2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N1_4 B1_4 C1_2 129.3(3) . . ?
N1_4 B1_4 H1_4 119.5(14) . . ?
C1_2 B1_4 H1_4 111.2(14) . . ?
B1_4 N1_4 Si2_4 122.4(2) . . ?
B1_4 N1_4 Si1_4 115.52(19) . . ?
Si2_4 N1_4 Si1_4 121.88(13) . . ?
N1_4 Si1_4 C1_4 111.65(13) . . ?
N1_4 Si1_4 C2_4 111.11(14) . . ?
C1_4 Si1_4 C2_4 108.36(16) . . ?
N1_4 Si1_4 C3_4 109.91(14) . . ?
C1_4 Si1_4 C3_4 105.54(17) . . ?
C2_4 Si1_4 C3_4 110.12(16) . . ?
N1_4 Si2_4 C6_4 109.97(13) . . ?
N1_4 Si2_4 C4_4 112.10(13) . . ?
C6_4 Si2_4 C4_4 105.47(15) . . ?
N1_4 Si2_4 C5_4 111.79(12) . . ?
C6_4 Si2_4 C5_4 111.21(15) . . ?
C4_4 Si2_4 C5_4 106.07(15) . . ?
Si1_4 C1_4 H1A_4 109.5 . . ?
Si1_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
Si1_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
Si1_4 C2_4 H2A_4 109.5 . . ?
Si1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
Si1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
Si1_4 C3_4 H3A_4 109.5 . . ?
Si1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
Si1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
Si2_4 C4_4 H4A_4 109.5 . . ?
Si2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
Si2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
Si2_4 C5_4 H5A_4 109.5 . . ?
Si2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
Si2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
Si2_4 C6_4 H6A_4 109.5 . . ?
Si2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
Si2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_5 C2_5 C3_5 114.4(9) . . ?
C1_5 C2_5 H2A_5 108.6 . . ?
C3_5 C2_5 H2A_5 108.6 . . ?
C1_5 C2_5 H2B_5 108.6 . . ?
C3_5 C2_5 H2B_5 108.6 . . ?
H2A_5 C2_5 H2B_5 107.6 . . ?
C4_5 C3_5 C2_5 115.2(6) . . ?
C4_5 C3_5 H3A_5 108.5 . . ?
C2_5 C3_5 H3A_5 108.5 . . ?
C4_5 C3_5 H3B_5 108.5 . . ?
C2_5 C3_5 H3B_5 108.5 . . ?
H3A_5 C3_5 H3B_5 107.5 . . ?
C5_5 C4_5 C3_5 112.6(9) . . ?
C5_5 C4_5 H4A_5 109.1 . . ?
C3_5 C4_5 H4A_5 109.1 . . ?
C5_5 C4_5 H4B_5 109.1 . . ?
C3_5 C4_5 H4B_5 109.1 . . ?
H4A_5 C4_5 H4B_5 107.8 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?

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
C5_1 C1_1 C2_1 C3_1 -0.4(3) . . . . ?
B1_3 C1_1 C2_1 C3_1 -165.2(2) . . . . ?
W1 C1_1 C2_1 C3_1 -64.21(19) . . . . ?
C5_1 C1_1 C2_1 W1 63.81(16) . . . . ?
B1_3 C1_1 C2_1 W1 -101.0(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.3(3) . . . . ?
W1 C2_1 C3_1 C4_1 -60.12(19) . . . . ?
C1_1 C2_1 C3_1 W1 61.44(18) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.7(3) . . . . ?
W1 C3_1 C4_1 C5_1 -61.87(18) . . . . ?
C2_1 C3_1 C4_1 W1 60.17(19) . . . . ?
C3_1 C4_1 C5_1 C1_1 1.5(3) . . . . ?
W1 C4_1 C5_1 C1_1 -63.61(18) . . . . ?
C3_1 C4_1 C5_1 W1 65.08(19) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.7(3) . . . . ?
B1_3 C1_1 C5_1 C4_1 161.3(3) . . . . ?
W1 C1_1 C5_1 C4_1 64.88(18) . . . . ?
C2_1 C1_1 C5_1 W1 -65.55(17) . . . . ?
B1_3 C1_1 C5_1 W1 96.4(3) . . . . ?
C5_2 C1_2 C2_2 C3_2 -0.2(3) . . . . ?
B1_4 C1_2 C2_2 C3_2 160.6(3) . . . . ?
W1 C1_2 C2_2 C3_2 65.37(19) . . . . ?
C5_2 C1_2 C2_2 W1 -65.59(17) . . . . ?
B1_4 C1_2 C2_2 W1 95.3(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.0(3) . . . . ?
W1 C2_2 C3_2 C4_2 64.94(18) . . . . ?
C1_2 C2_2 C3_2 W1 -63.91(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.4(3) . . . . ?
W1 C3_2 C4_2 C5_2 59.99(19) . . . . ?
C2_2 C3_2 C4_2 W1 -61.43(18) . . . . ?
C3_2 C4_2 C5_2 C1_2 1.3(3) . . . . ?
W1 C4_2 C5_2 C1_2 61.55(19) . . . . ?
C3_2 C4_2 C5_2 W1 -60.21(19) . . . . ?
C2_2 C1_2 C5_2 C4_2 -0.7(3) . . . . ?
B1_4 C1_2 C5_2 C4_2 -165.0(2) . . . . ?
W1 C1_2 C5_2 C4_2 -64.46(19) . . . . ?
C2_2 C1_2 C5_2 W1 63.77(17) . . . . ?
B1_4 C1_2 C5_2 W1 -100.5(2) . . . . ?
C2_1 C1_1 B1_3 N1_3 -175.3(3) . . . . ?
C5_1 C1_1 B1_3 N1_3 25.0(5) . . . . ?
W1 C1_1 B1_3 N1_3 104.5(3) . . . . ?
C1_1 B1_3 N1_3 Si1_3 26.8(4) . . . . ?
C1_1 B1_3 N1_3 Si2_3 -160.1(2) . . . . ?
B1_3 N1_3 Si1_3 C1_3 26.4(3) . . . . ?
Si2_3 N1_3 Si1_3 C1_3 -146.28(16) . . . . ?
B1_3 N1_3 Si1_3 C3_3 142.0(2) . . . . ?
Si2_3 N1_3 Si1_3 C3_3 -30.7(2) . . . . ?
B1_3 N1_3 Si1_3 C2_3 -97.0(2) . . . . ?
Si2_3 N1_3 Si1_3 C2_3 90.24(18) . . . . ?
B1_3 N1_3 Si2_3 C5_3 -98.8(2) . . . . ?
Si1_3 N1_3 Si2_3 C5_3 74.6(2) . . . . ?
B1_3 N1_3 Si2_3 C4_3 21.8(2) . . . . ?
Si1_3 N1_3 Si2_3 C4_3 -164.83(16) . . . . ?
B1_3 N1_3 Si2_3 C6_3 138.2(2) . . . . ?
Si1_3 N1_3 Si2_3 C6_3 -48.4(2) . . . . ?
C5_2 C1_2 B1_4 N1_4 178.7(3) . . . . ?
C2_2 C1_2 B1_4 N1_4 20.2(5) . . . . ?
W1 C1_2 B1_4 N1_4 99.1(3) . . . . ?
C1_2 B1_4 N1_4 Si2_4 25.0(4) . . . . ?
C1_2 B1_4 N1_4 Si1_4 -159.9(2) . . . . ?
B1_4 N1_4 Si1_4 C1_4 19.8(3) . . . . ?
Si2_4 N1_4 Si1_4 C1_4 -165.04(17) . . . . ?
B1_4 N1_4 Si1_4 C2_4 -101.2(2) . . . . ?
Si2_4 N1_4 Si1_4 C2_4 73.87(19) . . . . ?
B1_4 N1_4 Si1_4 C3_4 136.6(2) . . . . ?
Si2_4 N1_4 Si1_4 C3_4 -48.3(2) . . . . ?
B1_4 N1_4 Si2_4 C6_4 35.6(3) . . . . ?
Si1_4 N1_4 Si2_4 C6_4 -139.17(16) . . . . ?
B1_4 N1_4 Si2_4 C4_4 152.6(2) . . . . ?
Si1_4 N1_4 Si2_4 C4_4 -22.2(2) . . . . ?
B1_4 N1_4 Si2_4 C5_4 -88.4(2) . . . . ?
Si1_4 N1_4 Si2_4 C5_4 96.78(17) . . . . ?
C1_5 C2_5 C3_5 C4_5 178.0(11) . . . . ?
C2_5 C3_5 C4_5 C5_5 172.6(11) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.087

