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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_silylene
_database_code_depnum_ccdc_archive 'CCDC 778885'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H27 B N2 Si'
_chemical_formula_weight         274.29

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   8.516(2)
_cell_length_b                   11.588(3)
_cell_length_c                   17.098(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1687.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_process_details   SADABS-2008/2

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS-Mo rotating anode'
_diffrn_radiation_monochromator  'INCOATEC Helios mirror optics'
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86541
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         49.15
_reflns_number_total             15218
_reflns_number_gt                12821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2008.11'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;
IAM: SHELXL-97 (Sheldrick, 2008)
MM: XD2006 (Volkov et al, (2006)
Volkov, A.; Macchi, P.; Farrugia, L. J.; Gatti, C.;
Mallinson, P. R.; Richter, T. and Koritsanszky, T. (2006)
XD2006 - a computer program for multipole refinement,
topological analysis and evaluation of intermolecular
energies from experimental and theoretical structure factors.
;

_computing_molecular_graphics    
;
'XSHELL in SHELXTL-97'
'XDGRAPH implemented in XD2006 (Volkov et al, 2006)'
'MoleCoolQt (Christian B. Huebschle, University of Goettingen, Germany'
;
_computing_publication_material  'Volkov et al, (2006)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Subsequent to a independent atom model refinement a multipole refinement
has been carried out. The values (coordinates, Uij, population parameters
and contraction/expansion parameters) listed below refer to the mutlipole
refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.032
_refine_ls_R_factor_all          0.032
_refine_ls_R_Fsqd_factor         0.04
_refine_ls_wR_factor_ref         0.069
_refine_ls_number_reflns         14699
_refine_ls_number_parameters     384
_refine_ls_goodness_of_fit_ref   2.205
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc w2 = q/[s^2^(Fo^2^) + (0.05 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
q = 1.0
;
_refine_ls_shift/su_max          0.00019
_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
Si(1) Si 0.955969(12) 0.744817(8) 0.179788(7) 0.018
N(1) N 0.78897(5) 0.64738(3) 0.19270(3) 0.018
N(2) N 0.96385(4) 0.63528(3) 0.10292(3) 0.017
C(1) C 0.83488(4) 0.58373(3) 0.13169(2) 0.015
C(2) C 0.76344(4) 0.47597(2) 0.10139(2) 0.016
C(3) C 0.80958(5) 0.37090(3) 0.13405(3) 0.022
C(4) C 0.75126(6) 0.26827(3) 0.10320(4) 0.027
C(5) C 0.64613(7) 0.27126(4) 0.04034(4) 0.029
C(6) C 0.59867(6) 0.37643(4) 0.00871(3) 0.025
C(7) C 0.65748(5) 0.47889(3) 0.03918(3) 0.02
C(8) C 0.64294(5) 0.64992(3) 0.23899(3) 0.02
C(9) C 0.58293(7) 0.52942(4) 0.25908(4) 0.032
C(10) C 0.51814(6) 0.71589(5) 0.19276(4) 0.031
C(11) C 0.68438(8) 0.71452(7) 0.31384(4) 0.041
C(12) C 1.08570(4) 0.59360(3) 0.04864(2) 0.017
C(13) C 1.18570(5) 0.69941(3) 0.02954(3) 0.026
C(14) C 1.18706(5) 0.50187(3) 0.08889(3) 0.024
C(15) C 1.01506(5) 0.54656(3) -0.02741(3) 0.021
B(1) B 0.94513(7) 0.91189(4) 0.16189(3) 0.027
H(100) H 1.068919 0.704083 0.238944 0.07319(5)
H(101) H 1.081783 0.933138 0.146347 0.05603(11)
H(102) H 0.909888 0.948851 0.226984 0.05603(11)
H(103) H 0.859894 0.938011 0.109363 0.05603(11)
H(3) H 0.889183 0.369932 0.182919 0.03978(8)
H(4) H 0.788363 0.18886 0.130071 0.04669(10)
H(5) H 0.600873 0.191221 0.017765 0.04810(11)
H(6) H 0.512286 0.377385 -0.037208 0.04428(9)
H(7) H 0.622234 0.559884 0.013911 0.03806(7)
H(9A) H 0.543639 0.485678 0.2065 0.05203(15)
H(9B) H 0.483186 0.539067 0.298025 0.05203(15)
H(9C) H 0.676171 0.478549 0.285183 0.05203(15)
H(10A) H 0.561928 0.800241 0.17595 0.05747(14)
H(10B) H 0.412365 0.726995 0.227327 0.05747(14)
H(10C) H 0.489622 0.667849 0.140175 0.05747(14)
H(11A) H 0.77914 0.671007 0.344329 0.0665(2)
H(11B) H 0.577817 0.720031 0.348426 0.0665(2)
H(11C) H 0.719953 0.801624 0.298739 0.0665(2)
H(13A) H 1.115872 0.763942 -0.000539 0.05051(12)
H(13B) H 1.282653 0.677111 -0.00876 0.05051(12)
H(13C) H 1.233328 0.738102 0.082233 0.05051(12)
H(14A) H 1.228736 0.532277 0.145206 0.04521(11)
H(14B) H 1.283453 0.474406 0.0518 0.04521(11)
H(14C) H 1.121522 0.423215 0.099831 0.04521(11)
H(15A) H 0.949441 0.467237 -0.019127 0.04089(9)
H(15B) H 1.110978 0.533733 -0.06826 0.04089(9)
H(15C) H 0.931051 0.608494 -0.050084 0.04089(9)

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si(1) 0.01900(5) 0.01681(4) 0.01842(6) -0.00270(3) -0.00205(3) -0.00452(3)
N(1) 0.01957(14) 0.01900(12) 0.01655(17) -0.00287(10) 0.00191(12) -0.00358(10)
N(2) 0.01689(12) 0.01577(10) 0.01932(16) -0.00283(9) 0.00216(12) -0.00402(10)
C(1) 0.01608(10) 0.01393(9) 0.01529(13) -0.00150(8) -0.00065(11) -0.00091(8)
C(2) 0.01786(11) 0.01319(9) 0.01736(13) -0.00192(7) -0.00063(11) -0.00025(8)
C(3) 0.02586(15) 0.01474(11) 0.02445(17) -0.00061(10) 0.00043(14) 0.00348(10)
C(4) 0.0345(2) 0.01393(12) 0.0338(2) -0.00255(11) 0.00727(19) 0.00060(12)
C(5) 0.0339(2) 0.01862(14) 0.0334(2) -0.00939(13) 0.0073(2) -0.00798(14)
C(6) 0.02581(16) 0.02413(15) 0.0263(2) -0.00792(12) -0.00111(15) -0.00764(13)
C(7) 0.02113(13) 0.01804(11) 0.02154(16) -0.00276(9) -0.00460(13) -0.00215(10)
C(8) 0.02122(14) 0.02255(13) 0.01707(16) -0.00017(10) 0.00271(13) -0.00109(11)
C(9) 0.0336(2) 0.02731(16) 0.0365(3) -0.00093(14) 0.01456(19) 0.00775(16)
C(10) 0.02752(18) 0.03544(19) 0.0315(2) 0.00982(15) 0.00331(17) 0.00597(17)
C(11) 0.0359(2) 0.0645(4) 0.0235(2) -0.0094(2) 0.0075(2) -0.0198(2)
C(12) 0.01701(11) 0.01595(10) 0.01911(16) -0.00111(8) 0.00138(12) -0.00095(9)
C(13) 0.02613(16) 0.02134(13) 0.0313(2) -0.00704(11) 0.00805(15) -0.00152(12)
C(14) 0.02066(14) 0.02391(13) 0.0275(2) 0.00394(11) -0.00179(13) 0.00113(12)
C(15) 0.02355(14) 0.02176(12) 0.01819(16) 0.00098(9) 0.00030(11) -0.00268(10)
B(1) 0.0330(2) 0.01887(15) 0.0281(2) -0.00317(13) -0.00446(17) -0.00457(13)


_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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SI(1) N(1) 1.8292(4) 1_555 1_555 yes
SI(1) N(2) 1.8284(4) 1_555 1_555 yes
SI(1) B(1) 1.9624(5) 1_555 1_555 yes
SI(1) H(100) 1.47342(11) 1_555 1_555 yes
N(1) C(1) 1.3360(5) 1_555 1_555 yes
N(2) C(1) 1.3434(5) 1_555 1_555 yes
C(1) C(2) 1.4826(4) 1_555 1_555 yes
C(2) C(3) 1.3960(5) 1_555 1_555 yes
C(2) C(7) 1.3952(5) 1_555 1_555 yes
C(3) C(4) 1.3925(6) 1_555 1_555 yes
C(3) H(3) 1.0760(5) 1_555 1_555 yes
C(4) C(5) 1.3992(9) 1_555 1_555 yes
C(4) H(4) 1.0760(5) 1_555 1_555 yes
C(5) C(6) 1.3932(8) 1_555 1_555 yes
C(5) H(5) 1.0760(4) 1_555 1_555 yes
C(6) C(7) 1.3898(5) 1_555 1_555 yes
C(6) H(6) 1.0760(5) 1_555 1_555 yes
C(7) H(7) 1.0760(4) 1_555 1_555 yes
C(8) C(9) 1.5261(6) 1_555 1_555 yes
C(8) C(10) 1.5292(7) 1_555 1_555 yes
C(8) C(11) 1.5241(7) 1_555 1_555 yes
C(9) H(9A) 1.0850(7) 1_555 1_555 yes
C(9) H(9B) 1.0850(5) 1_555 1_555 yes
C(9) H(9C) 1.0850(6) 1_555 1_555 yes
C(10) H(10A) 1.0850(5) 1_555 1_555 yes
C(10) H(10B) 1.0850(5) 1_555 1_555 yes
C(10) H(10C) 1.0850(6) 1_555 1_555 yes
C(11) H(11A) 1.0850(8) 1_555 1_555 yes
C(11) H(11B) 1.0850(6) 1_555 1_555 yes
C(11) H(11C) 1.0850(8) 1_555 1_555 yes
C(12) C(13) 1.5282(5) 1_555 1_555 yes
C(12) C(14) 1.5325(6) 1_555 1_555 yes
C(12) C(15) 1.5329(6) 1_555 1_555 yes
C(13) H(13A) 1.0850(5) 1_555 1_555 yes
C(13) H(13B) 1.0850(4) 1_555 1_555 yes
C(13) H(13C) 1.0850(5) 1_555 1_555 yes
C(14) H(14A) 1.0850(5) 1_555 1_555 yes
C(14) H(14B) 1.0850(4) 1_555 1_555 yes
C(14) H(14C) 1.0850(4) 1_555 1_555 yes
C(15) H(15A) 1.0850(4) 1_555 1_555 yes
C(15) H(15B) 1.0850(4) 1_555 1_555 yes
C(15) H(15C) 1.0850(4) 1_555 1_555 yes
B(1) H(101) 1.2187(6) 1_555 1_555 yes
B(1) H(102) 1.2298(6) 1_555 1_555 yes
B(1) H(103) 1.1937(6) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) SI(1) N(2) 71.741(18) 1_555 1_555 1_555 yes
N(1) SI(1) B(1) 126.25(2) 1_555 1_555 1_555 yes
N(1) SI(1) H(100) 103.117(15) 1_555 1_555 1_555 yes
N(2) SI(1) B(1) 125.07(2) 1_555 1_555 1_555 yes
N(2) SI(1) H(100) 104.301(14) 1_555 1_555 1_555 yes
B(1) SI(1) H(100) 116.991(17) 1_555 1_555 1_555 yes
SI(1) N(1) C(1) 91.09(3) 1_555 1_555 1_555 yes
SI(1) N(2) C(1) 90.89(3) 1_555 1_555 1_555 yes
N(1) C(1) N(2) 106.24(3) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 128.16(3) 1_555 1_555 1_555 yes
N(2) C(1) C(2) 125.59(3) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 118.65(3) 1_555 1_555 1_555 yes
C(1) C(2) C(7) 120.76(3) 1_555 1_555 1_555 yes
C(3) C(2) C(7) 120.54(3) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 119.54(4) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.80(3) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 120.66(4) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.87(4) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 117.64(6) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 122.48(4) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.35(4) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 118.91(6) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 120.73(6) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 119.82(5) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 119.37(4) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 120.73(5) 1_555 1_555 1_555 yes
C(2) C(7) C(6) 119.87(4) 1_555 1_555 1_555 yes
C(2) C(7) H(7) 120.51(3) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 119.62(4) 1_555 1_555 1_555 yes
C(9) C(8) C(10) 109.94(4) 1_555 1_555 1_555 yes
C(9) C(8) C(11) 109.75(5) 1_555 1_555 1_555 yes
C(10) C(8) C(11) 110.45(5) 1_555 1_555 1_555 yes
C(8) C(9) H(9A) 110.13(4) 1_555 1_555 1_555 yes
C(8) C(9) H(9B) 107.82(4) 1_555 1_555 1_555 yes
C(8) C(9) H(9C) 110.16(5) 1_555 1_555 1_555 yes
H(9A) C(9) H(9B) 108.37(5) 1_555 1_555 1_555 yes
H(9A) C(9) H(9C) 108.22(5) 1_555 1_555 1_555 yes
H(9B) C(9) H(9C) 112.12(5) 1_555 1_555 1_555 yes
C(8) C(10) H(10A) 110.39(5) 1_555 1_555 1_555 yes
C(8) C(10) H(10B) 110.78(5) 1_555 1_555 1_555 yes
C(8) C(10) H(10C) 109.11(4) 1_555 1_555 1_555 yes
H(10A) C(10) H(10B) 108.83(4) 1_555 1_555 1_555 yes
H(10A) C(10) H(10C) 108.64(5) 1_555 1_555 1_555 yes
H(10B) C(10) H(10C) 109.05(5) 1_555 1_555 1_555 yes
C(8) C(11) H(11A) 110.32(5) 1_555 1_555 1_555 yes
C(8) C(11) H(11B) 107.03(5) 1_555 1_555 1_555 yes
C(8) C(11) H(11C) 108.77(6) 1_555 1_555 1_555 yes
H(11A) C(11) H(11B) 112.80(7) 1_555 1_555 1_555 yes
H(11A) C(11) H(11C) 109.82(5) 1_555 1_555 1_555 yes
H(11B) C(11) H(11C) 107.97(6) 1_555 1_555 1_555 yes
C(13) C(12) C(14) 109.80(3) 1_555 1_555 1_555 yes
C(13) C(12) C(15) 108.83(3) 1_555 1_555 1_555 yes
C(14) C(12) C(15) 110.81(3) 1_555 1_555 1_555 yes
C(12) C(13) H(13A) 110.42(4) 1_555 1_555 1_555 yes
C(12) C(13) H(13B) 111.22(3) 1_555 1_555 1_555 yes
C(12) C(13) H(13C) 111.25(4) 1_555 1_555 1_555 yes
H(13A) C(13) H(13B) 107.17(4) 1_555 1_555 1_555 yes
H(13A) C(13) H(13C) 108.28(4) 1_555 1_555 1_555 yes
H(13B) C(13) H(13C) 108.37(4) 1_555 1_555 1_555 yes
C(12) C(14) H(14A) 110.94(3) 1_555 1_555 1_555 yes
C(12) C(14) H(14B) 111.54(4) 1_555 1_555 1_555 yes
C(12) C(14) H(14C) 111.74(3) 1_555 1_555 1_555 yes
H(14A) C(14) H(14B) 111.50(4) 1_555 1_555 1_555 yes
H(14A) C(14) H(14C) 106.74(4) 1_555 1_555 1_555 yes
H(14B) C(14) H(14C) 104.09(3) 1_555 1_555 1_555 yes
C(12) C(15) H(15A) 113.13(4) 1_555 1_555 1_555 yes
C(12) C(15) H(15B) 107.42(3) 1_555 1_555 1_555 yes
C(12) C(15) H(15C) 109.07(3) 1_555 1_555 1_555 yes
H(15A) C(15) H(15B) 110.83(3) 1_555 1_555 1_555 yes
H(15A) C(15) H(15C) 105.52(3) 1_555 1_555 1_555 yes
H(15B) C(15) H(15C) 110.91(4) 1_555 1_555 1_555 yes
SI(1) B(1) H(101) 100.86(3) 1_555 1_555 1_555 yes
SI(1) B(1) H(102) 102.35(3) 1_555 1_555 1_555 yes
SI(1) B(1) H(103) 113.33(3) 1_555 1_555 1_555 yes
H(101) B(1) H(102) 111.10(4) 1_555 1_555 1_555 yes
H(101) B(1) H(103) 111.43(5) 1_555 1_555 1_555 yes
H(102) B(1) H(103) 116.37(4) 1_555 1_555 1_555 yes

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
SI(1) 1.92(7) 0 0.11(2) -0.03(2) -0.09(3) 0.02(3) 0.13(2) 0.08(2) 0.06(2)
0.00(2) -0.05(3) -0.114(17) 0.010(17) 0.132(17) -0.085(18) -0.027(19) -0.09(2)
-0.01(2) 0.060(17) 0.053(17) 0.030(17) 0.034(18) -0.045(17) 0.062(18) 0.006(17)
-0.012(16) 1.51(2) 1.075993 1.075993 1.075993 1.075993 1.075993 4 3.0628 4
3.0628 4 3.0628 4 3.0628 4 3.0628
N(1) 5.84(5) 0 0.096(15) 0.040(18) 0.028(15) -0.065(16) -0.050(14) -0.006(14)
0.015(15) 0.023(15) 0.010(16) -0.012(14) 0.059(15) -0.025(14) 0.006(14)
0.120(14) -0.201(15) -0.02(2) -0.010(18) 0.051(18) 0.023(18) -0.069(18)
-0.070(18) -0.001(17) 0.032(18) -0.002(18) 0.974(3) 0.868009 0.868009 0.868009
0.868009 0.868009 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(2) 5.84(5) 0 0.132(15) 0.022(17) 0.020(15) -0.011(16) -0.027(13) -0.031(13)
0.047(15) 0.031(14) -0.053(16) 0.006(14) 0.049(14) 0.019(14) 0.034(13)
0.116(14) -0.183(15) -0.01(2) 0.058(18) 0.048(18) 0.011(17) 0.001(18) 0.071(18)
-0.016(16) 0.012(18) 0.023(17) 0.974(3) 0.868009 0.868009 0.868009 0.868009
0.868009 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
C(1) 3.89(8) 0 0 0 -0.02(2) 0.138(17) 0 0 -0.159(18) 0.0537 -0.21(2) 0 0
-0.16(2) 0.0008 0 0 0.06(2) 0 0 0.02(2) 0 0 0 0.07(2) 0 1.054(8) 0.971684
0.971684 0.971684 0.971684 0.971684 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(2) 4.16(6) 0 -0.0523 0.044 0 -0.175(18) 0 0 0.0367 -0.0396 0 -0.0305 0.0978 0
0 0.273(19) -0.0196 0.03(2) 0 0 0 0 0 0 0 0 1.045(6) 0.926807 0.926807 0.926807
0.926807 0.926807 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 3.81(5) 0 -0.012(13) 0.091(16) 0 -0.215(14) 0 0 -0.016(11) -0.060(12) 0
-0.010(13) -0.017(13) 0 0 0.237(14) 0.064(13) -0.044(18) 0 0 0.005(15)
-0.020(16) 0 0 -0.034(15) 0.036(15) 1.030(4) 0.940529 0.940529 0.940529
0.940529 0.940529 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(4) 3.86(4) 0 0.048(17) 0.078(18) 0 -0.196(16) 0 0 0.026(14) -0.088(14) 0
0.010(15) 0.032(14) 0 0 0.252(17) -0.044(16) 0.033(19) 0 0 -0.030(18) 0.031(19)
0 0 -0.018(19) 0.096(19) 1.030(4) 0.940529 0.940529 0.940529 0.940529 0.940529
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 3.90(5) 0 0.06(2) 0.11(2) 0 -0.25(2) 0 0 0.082(19) -0.14(2) 0 0.01(2)
-0.02(2) 0 0 0.26(2) -0.05(2) 0.03(3) 0 0 -0.03(3) -0.04(3) 0 0 0.05(3) 0.05(3)
1.030(4) 0.940529 0.940529 0.940529 0.940529 0.940529 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(6) 3.8586 0 0.0476 0.0775 0 -0.1962 0 0 0.0262 -0.0884 0 0.0103 0.0321 0 0
0.2521 -0.0437 0.0329 0 0 -0.0297 0.0305 0 0 -0.0176 0.0962 1.030(4) 0.940529
0.940529 0.940529 0.940529 0.940529 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(7) 3.8095 0 -0.0121 0.0908 0 -0.2147 0 0 -0.0159 -0.0604 0 -0.0104 -0.0174 0
0 0.2367 0.0636 -0.0443 0 0 0.005 -0.0204 0 0 -0.0343 0.0355 1.030(4) 0.940529
0.940529 0.940529 0.940529 0.940529 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(8) 3.48(7) 0 -0.024(17) -0.056(19) -0.0386 -0.05(2) 0 0 -0.022(16) -0.003(16)
0.2006 -0.05(2) 0.01(2) -0.0035 0.0352 -0.022(17) -0.24(2) 0.14(3) 0 0 0.03(3)
-0.03(2) 0 0 0.01(2) -0.07(2) 1.031(8) 0.893944 0.893944 0.893944 0.893944
0.893944 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 3.83(7) 0 0 0 0.115(17) 0.144(14) 0 0 0 0 0.398(17) 0 0 0 0 0.064(14)
0.127(17) 0.157(18) 0 0 0 0 0.055(18) -0.097(19) 0 0 1.019(6) 0.849214 0.849214
0.849214 0.849214 0.849214 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(10) 3.8256 0 0 0 0.115 0.1442 0 0 0 0 0.3979 0 0 0 0 0.0635 0.1267 0.1568 0 0
0 0 0.0549 -0.0967 0 0 1.019(6) 0.849214 0.849214 0.849214 0.849214 0.849214 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 3.8256 0 0 0 0.115 0.1442 0 0 0 0 0.3979 0 0 0 0 0.0635 0.1267 0.1568 0 0
0 0 0.0549 -0.0967 0 0 1.019(6) 0.849214 0.849214 0.849214 0.849214 0.849214 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(12) 3.54(8) 0 -0.008(18) -0.095(15) -0.0386 -0.138(19) 0 0 0.044(16)
-0.028(16) 0.2006 -0.006(18) -0.06(2) -0.0035 0.0352 -0.026(17) -0.204(19)
0.12(3) 0 0 0.13(2) 0.04(2) 0 0 0.03(2) 0.03(2) 1.031(8) 0.893944 0.893944
0.893944 0.893944 0.893944 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(13) 3.9153 0 0 0 0.1202 0.0644 0 0 0 0 0.4311 0 0 0 0 -0.092 0.2424 0.1305 0
0 0 0 0.037 -0.0898 0 0 1.019(6) 0.849214 0.849214 0.849214 0.849214 0.849214 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(14) 3.9153 0 0 0 0.1202 0.0644 0 0 0 0 0.4311 0 0 0 0 -0.092 0.2424 0.1305 0
0 0 0 0.037 -0.0898 0 0 1.019(6) 0.849214 0.849214 0.849214 0.849214 0.849214 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(15) 3.92(7) 0 0 0 0.120(15) 0.064(13) 0 0 0 0 0.431(16) 0 0 0 0 -0.092(12)
0.242(16) 0.131(17) 0 0 0 0 0.037(15) -0.090(18) 0 0 1.019(6) 0.849214 0.849214
0.849214 0.849214 0.849214 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
B(1) 3.89(17) 0 0 0 0.28(3) -0.07(3) 0 0 0 0 0.63(4) 0 0 0 0 -0.04(3) -0.20(5)
0.09(4) 0 0 0 0 -0.09(4) 0.13(5) 0 0 0.963(14) 0.841062 0.841062 0.841062
0.841062 0.841062 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
H(100) 1.70(4) 0 0 0 0.37(3) 0.03(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.1 1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(101) 0.93(4) 0 0 0 0.089(17) -0.01(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.1 1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(102) 0.9297 0 0 0 0.0893 -0.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(103) 0.9297 0 0 0 0.0893 -0.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(3) 1.07(2) 0 0 0 0.251(13) 0.137(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.1 1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(4) 1.0714 0 0 0 0.2509 0.1365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(5) 1.0714 0 0 0 0.2509 0.1365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(6) 1.0714 0 0 0 0.2509 0.1365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(7) 1.0714 0 0 0 0.2509 0.1365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(9A) 1.091(19) 0 0 0 0.260(10) 0.105(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.1 1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(9B) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(9C) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(10A) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(10B) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(10C) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(11A) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(11B) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(11C) 1.0913 0 0 0 0.2602 0.1049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(13A) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(13B) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(13C) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(14A) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(14B) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(14C) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(15A) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(15B) 1.0352 0 0 0 0.2597 0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2
H(15C) 1.035(17) 0 0 0 0.260(10) 0.098(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 1.1 1.18 1.18 1.18 1.18 1.18 0 2 1 2 2 2 3 2 4 2

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
SI(1) N(1) X SI(1) N(2) Y
N(1) SI(1) X N(1) C(1) Y
N(2) SI(1) X N(2) C(1) Y
C(1) SI(1) Z C(1) N(2) Y
C(2) C(7) X C(2) C(3) Y
C(3) C(2) X C(3) C(4) Y
C(4) C(3) X C(4) C(5) Y
C(5) C(4) X C(5) C(6) Y
C(6) C(5) X C(6) C(7) Y
C(7) C(6) X C(7) C(2) Y
C(8) N(1) Z C(8) C(11) Y
C(9) C(8) Z C(9) N(1) Y
C(10) C(8) Z C(10) N(1) Y
C(11) C(8) Z C(11) N(1) Y
C(12) N(2) Z C(12) C(13) Y
C(13) C(12) Z C(13) N(2) Y
C(14) C(12) Z C(14) N(2) Y
C(15) C(12) Z C(15) N(2) Y
B(1) SI(1) Z B(1) H(101) Y
H(100) SI(1) Z H(100) N(1) Y
H(101) B(1) Z H(101) H(102) Y
H(102) B(1) Z H(102) H(101) Y
H(103) B(1) Z H(103) H(102) Y
H(3) C(3) Z H(3) C(4) Y
H(4) C(4) Z H(4) C(5) Y
H(5) C(5) Z H(5) C(4) Y
H(6) C(6) Z H(6) C(5) Y
H(7) C(7) Z H(7) C(6) Y
H(9A) C(9) Z H(9A) H(9B) Y
H(9B) C(9) Z H(9B) H(9A) Y
H(9C) C(9) Z H(9C) H(9A) Y
H(10A) C(10) Z H(10A) H(10C) Y
H(10B) C(10) Z H(10B) H(10C) Y
H(10C) C(10) Z H(10C) H(10A) Y
H(11A) C(11) Z H(11A) H(11C) Y
H(11B) C(11) Z H(11B) H(11A) Y
H(11C) C(11) Z H(11C) H(11A) Y
H(13A) C(13) Z H(13A) H(13C) Y
H(13B) C(13) Z H(13B) H(13C) Y
H(13C) C(13) Z H(13C) H(13B) Y
H(14A) C(14) Z H(14A) H(14B) Y
H(14B) C(14) Z H(14B) H(14A) Y
H(14C) C(14) Z H(14C) H(14B) Y
H(15A) C(15) Z H(15A) H(15C) Y
H(15B) C(15) Z H(15B) H(15A) Y
H(15C) C(15) Z H(15C) H(15A) Y

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        49.15
_diffrn_measured_fraction_theta_full 0.924