#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009213
loop_
_publ_author_name
'Raston, Colin L.'
'Skelton, Brian W.'
'Tolhurst, Vicki-Anne'
'White, Allan H.'
_publ_section_title
;
 Geminal arsa(III)amide and trisubstituted antimony and bismuth amides
 from the sterically hindered, N-functionalised amido ligand
 [{2-(6-Me)C5H3N}NSiMe3]−
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1279
_journal_paper_doi               10.1039/a909338i
_journal_year                    2000
_chemical_formula_sum            'C27 H45 Bi N6 Si3'
_chemical_formula_weight         746.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.11(2)
_cell_angle_beta                 94.03(3)
_cell_angle_gamma                104.73(2)
_cell_formula_units_Z            2
_cell_length_a                   14.912(5)
_cell_length_b                   11.812(4)
_cell_length_c                   11.389(4)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      16.2
_cell_volume                     1703.4(11)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .04
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6143
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    5.3
_exptl_absorpt_correction_T_max  .38
_exptl_absorpt_correction_T_min  .3
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.092
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1778(121)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.392
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .073
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_ref         .038
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                5176
_reflns_number_total             5986
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            a909338i.txt
_cod_data_source_block           vtb70
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C27 H45 Bi1 N6 Si3'
_cod_database_code               7009213
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi .18598(2) .15048(2) .14019(3) .03671(12) Uani ? ? 1.00000 ? ?
N11 .2163(4) -.0791(5) .0106(5) .045(2) Uani ? ? 1.00000 ? ?
C12 .2559(5) -.0604(7) .1313(7) .046(3) Uani ? ? 1.00000 ? ?
N12 .2718(4) .0650(5) .2361(5) .041(2) Uani ? ? 1.00000 ? ?
Si1 .31982(15) .1096(2) .3996(2) .0514(9) Uani ? ? 1.00000 ? ?
C121 .4338(6) .0723(9) .4140(9) .082(5) Uani ? ? 1.00000 ? ?
C122 .2344(6) .0220(10) .4662(9) .083(5) Uani ? ? 1.00000 ? ?
C123 .3490(6) .2901(9) .5090(8) .080(4) Uani ? ? 1.00000 ? ?
C13 .2748(6) -.1680(7) .1402(8) .062(4) Uani ? ? 1.00000 ? ?
C14 .2578(6) -.2840(7) .0264(9) .066(4) Uani ? ? 1.00000 ? ?
C15 .2179(6) -.3007(7) -.0965(8) .064(4) Uani ? ? 1.00000 ? ?
C16 .1965(5) -.1966(7) -.1003(7) .052(3) Uani ? ? 1.00000 ? ?
C161 .1480(7) -.2070(8) -.2255(8) .077(4) Uani ? ? 1.00000 ? ?
N21 .1621(4) .2794(5) .0091(5) .045(3) Uani ? ? 1.00000 ? ?
C22 .2425(5) .2636(6) -.0338(6) .042(3) Uani ? ? 1.00000 ? ?
N22 .2943(4) .2214(5) .0348(6) .047(3) Uani ? ? 1.00000 ? ?
Si2 .40036(16) .1910(2) -.0031(2) .0597(10) Uani ? ? 1.00000 ? ?
C221 .4893(7) .3408(11) .0082(12) .112(6) Uani ? ? 1.00000 ? ?
C222 .3821(7) .0500(10) -.1709(10) .100(6) Uani ? ? 1.00000 ? ?
C223 .4571(6) .1571(10) .1215(9) .082(5) Uani ? ? 1.00000 ? ?
C23 .2661(6) .2939(8) -.1353(8) .065(4) Uani ? ? 1.00000 ? ?
C24 .2056(7) .3371(8) -.1903(8) .071(4) Uani ? ? 1.00000 ? ?
C25 .1240(6) .3519(8) -.1462(8) .066(4) Uani ? ? 1.00000 ? ?
C26 .1026(5) .3199(7) -.0478(8) .055(3) Uani ? ? 1.00000 ? ?
C261 .0142(6) .3288(9) .0049(10) .084(5) Uani ? ? 1.00000 ? ?
N31 .0980(4) .1937(5) .3416(5) .043(2) Uani ? ? 1.00000 ? ?
C32 .1425(4) .3247(6) .3865(6) .039(3) Uani ? ? 1.00000 ? ?
N32 .2120(4) .3515(5) .3241(5) .042(2) Uani ? ? 1.00000 ? ?
Si3 .28073(16) .5157(2) .3696(2) .0610(10) Uani ? ? 1.00000 ? ?
C321 .3355(7) .6122(8) .5524(9) .092(5) Uani ? ? 1.00000 ? ?
C322 .2077(8) .6052(8) .3285(11) .098(6) Uani ? ? 1.00000 ? ?
C323 .3791(7) .5195(9) .2807(10) .110(5) Uani ? ? 1.00000 ? ?
C33 .1126(5) .4187(6) .4912(7) .047(3) Uani ? ? 1.00000 ? ?
C34 .0417(5) .3738(8) .5466(7) .058(4) Uani ? ? 1.00000 ? ?
C35 -.0020(5) .2387(8) .4997(8) .056(4) Uani ? ? 1.00000 ? ?
C36 .0271(5) .1523(7) .3957(7) .049(3) Uani ? ? 1.00000 ? ?
C361 -.0192(6) .0024(7) .3280(8) .068(4) Uani ? ? 1.00000 ? ?
H121a .42515 -.01940 .36012 .12000 Uiso ? ? 1.00000 ? ?
H121b .48044 .12173 .38370 .12000 Uiso ? ? 1.00000 ? ?
H121c .46252 .09734 .50384 .12000 Uiso ? ? 1.00000 ? ?
H122a .17591 .04120 .46392 .11600 Uiso ? ? 1.00000 ? ?
H122b .21848 -.07461 .41172 .11600 Uiso ? ? 1.00000 ? ?
H122c .25875 .04276 .55542 .11600 Uiso ? ? 1.00000 ? ?
H123a .39607 .34083 .47772 .11500 Uiso ? ? 1.00000 ? ?
H123b .29536 .32048 .50896 .11500 Uiso ? ? 1.00000 ? ?
H123c .37730 .31992 .59993 .11500 Uiso ? ? 1.00000 ? ?
H13 .29809 -.15992 .22709 .07500 Uiso ? ? 1.00000 ? ?
H14 .27335 -.35667 .03214 .08000 Uiso ? ? 1.00000 ? ?
H15 .20644 -.38423 -.17825 .07900 Uiso ? ? 1.00000 ? ?
H161a .08974 -.28141 -.26708 .11200 Uiso ? ? 1.00000 ? ?
H161b .18719 -.22000 -.29105 .11200 Uiso ? ? 1.00000 ? ?
H161c .13228 -.12660 -.20585 .11200 Uiso ? ? 1.00000 ? ?
H221a .46578 .37083 -.04988 .15000 Uiso ? ? 1.00000 ? ?
H221b .50358 .41683 .09960 .15000 Uiso ? ? 1.00000 ? ?
H221c .54859 .32959 -.00946 .15000 Uiso ? ? 1.00000 ? ?
H222a .33801 -.02991 -.17822 .14000 Uiso ? ? 1.00000 ? ?
H222b .35371 .06691 -.23832 .14000 Uiso ? ? 1.00000 ? ?
H222c .43814 .03067 -.19460 .14000 Uiso ? ? 1.00000 ? ?
H223a .47042 .23055 .20987 .12000 Uiso ? ? 1.00000 ? ?
H223b .41533 .08012 .12313 .12000 Uiso ? ? 1.00000 ? ?
H223c .51487 .13922 .10330 .12000 Uiso ? ? 1.00000 ? ?
H23 .32610 .28573 -.16534 .08200 Uiso ? ? 1.00000 ? ?
H24 .22070 .35693 -.26263 .08300 Uiso ? ? 1.00000 ? ?
H25 .08259 .38611 -.18242 .08100 Uiso ? ? 1.00000 ? ?
H261a .02336 .36275 .10164 .11700 Uiso ? ? 1.00000 ? ?
H261b -.01615 .38352 -.01450 .11700 Uiso ? ? 1.00000 ? ?
H261c -.03409 .24335 -.03396 .11700 Uiso ? ? 1.00000 ? ?
H321a .28836 .61494 .60614 .13200 Uiso ? ? 1.00000 ? ?
H321b .37648 .56859 .57636 .13200 Uiso ? ? 1.00000 ? ?
H321c .37425 .70082 .58112 .13200 Uiso ? ? 1.00000 ? ?
H322a .18076 .56105 .23584 .13600 Uiso ? ? 1.00000 ? ?
H322b .15677 .60948 .37672 .13600 Uiso ? ? 1.00000 ? ?
H322c .24388 .69537 .35381 .13600 Uiso ? ? 1.00000 ? ?
H323a .42074 .47684 .30129 .13000 Uiso ? ? 1.00000 ? ?
H323b .35627 .47384 .18626 .13000 Uiso ? ? 1.00000 ? ?
H323c .41854 .60827 .30447 .13000 Uiso ? ? 1.00000 ? ?
H33 .14167 .51299 .52276 .05900 Uiso ? ? 1.00000 ? ?
H34 .02193 .43836 .62025 .07300 Uiso ? ? 1.00000 ? ?
H35 -.05146 .20570 .53965 .06900 Uiso ? ? 1.00000 ? ?
H361a -.08636 -.02568 .31569 .09900 Uiso ? ? 1.00000 ? ?
H361b .00523 -.03951 .37346 .09900 Uiso ? ? 1.00000 ? ?
H361c -.00796 -.03803 .23843 .09900 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 54 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 12 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Bi ? 0 2 -4.861 10.559 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Si ? 0 6 .072021 .070984 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 90 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 4 4
-8 5 5
9 -6 5
9 5 -7
-5 -4 -4
8 -5 -5
-9 6 -5
-9 -5 7
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Bi N12 . . . 55.26(18) ?
N11 Bi N21 . . . 118.43(19) ?
N11 Bi N22 . . . 84.6(2) ?
N11 Bi N31 . . . 119.9(2) ?
N11 Bi N32 . . . 152.8(2) ?
N12 Bi N21 . . . 154.6(2) ?
N12 Bi N22 . . . 99.8(2) ?
N12 Bi N31 . . . 85.5(2) ?
N12 Bi N32 . . . 97.8(2) ?
N21 Bi N22 . . . 55.0(2) ?
N21 Bi N31 . . . 114.8(2) ?
N21 Bi N32 . . . 83.6(2) ?
N22 Bi N31 . . . 151.87(16) ?
N22 Bi N32 . . . 97.5(2) ?
N31 Bi N32 . . . 54.40(19) ?
Bi N11 C12 . . . 87.1(4) ?
Bi N11 C16 . . . 149.6(6) ?
C12 N11 C16 . . . 121.3(7) ?
N11 C12 N12 . . . 114.9(8) ?
N11 C12 C13 . . . 118.9(6) ?
N12 C12 C13 . . . 126.1(7) ?
Bi N12 C12 . . . 101.2(5) ?
Bi N12 Si1 . . . 134.2(3) ?
C12 N12 Si1 . . . 122.6(6) ?
N12 Si1 C121 . . . 112.3(4) ?
N12 Si1 C122 . . . 110.3(3) ?
N12 Si1 C123 . . . 111.1(4) ?
C121 Si1 C122 . . . 109.1(5) ?
C121 Si1 C123 . . . 105.7(4) ?
C122 Si1 C123 . . . 108.2(4) ?
Si1 C121 H121a . . . 111.3(6) ?
Si1 C121 H121b . . . 109.8(9) ?
Si1 C121 H121c . . . 114.1(7) ?
H121a C121 H121b . . . 107.6(9) ?
H121a C121 H121c . . . 107.9(12) ?
H121b C121 H121c . . . 105.9(7) ?
Si1 C122 H122a . . . 111.7(10) ?
Si1 C122 H122b . . . 110.5(7) ?
Si1 C122 H122c . . . 112.7(6) ?
H122a C122 H122b . . . 106.4(7) ?
H122a C122 H122c . . . 108.6(9) ?
H122b C122 H122c . . . 106.6(13) ?
Si1 C123 H123a . . . 110.7(6) ?
Si1 C123 H123b . . . 112.8(6) ?
Si1 C123 H123c . . . 114.2(9) ?
H123a C123 H123b . . . 105.4(11) ?
H123a C123 H123c . . . 105.1(7) ?
H123b C123 H123c . . . 108.0(8) ?
C12 C13 C14 . . . 118.7(9) ?
C12 C13 H13 . . . 120.8(6) ?
C14 C13 H13 . . . 120.4(10) ?
C13 C14 C15 . . . 121.3(9) ?
C13 C14 H14 . . . 118.6(10) ?
C15 C14 H14 . . . 120.1(7) ?
C14 C15 C16 . . . 118.3(6) ?
C14 C15 H15 . . . 120.9(10) ?
C16 C15 H15 . . . 120.8(9) ?
N11 C16 C15 . . . 121.3(8) ?
N11 C16 C161 . . . 116.3(8) ?
C15 C16 C161 . . . 122.5(6) ?
C16 C161 H161a . . . 111.6(9) ?
C16 C161 H161b . . . 111.9(9) ?
C16 C161 H161c . . . 110.1(6) ?
H161a C161 H161b . . . 106.8(6) ?
H161a C161 H161c . . . 107.9(10) ?
H161b C161 H161c . . . 108.4(10) ?
Bi N21 C22 . . . 87.7(5) ?
Bi N21 C26 . . . 148.5(5) ?
C22 N21 C26 . . . 121.3(7) ?
N21 C22 N22 . . . 113.5(7) ?
N21 C22 C23 . . . 119.1(8) ?
N22 C22 C23 . . . 127.3(7) ?
Bi N22 C22 . . . 101.7(4) ?
Bi N22 Si2 . . . 133.1(4) ?
C22 N22 Si2 . . . 122.5(5) ?
N22 Si2 C221 . . . 111.5(4) ?
N22 Si2 C222 . . . 112.3(4) ?
N22 Si2 C223 . . . 110.4(4) ?
C221 Si2 C222 . . . 108.8(5) ?
C221 Si2 C223 . . . 104.7(5) ?
C222 Si2 C223 . . . 108.9(5) ?
Si2 C221 H221a . . . 112.1(7) ?
Si2 C221 H221b . . . 110.4(11) ?
Si2 C221 H221c . . . 114.4(10) ?
H221a C221 H221b . . . 105.2(12) ?
H221a C221 H221c . . . 108.3(14) ?
H221b C221 H221c . . . 105.8(9) ?
Si2 C222 H222a . . . 110.4(9) ?
Si2 C222 H222b . . . 110.2(9) ?
Si2 C222 H222c . . . 114.5(7) ?
H222a C222 H222b . . . 106.3(9) ?
H222a C222 H222c . . . 107.6(12) ?
H222b C222 H222c . . . 107.4(11) ?
Si2 C223 H223a . . . 111.2(9) ?
Si2 C223 H223b . . . 110.5(6) ?
Si2 C223 H223c . . . 112.6(9) ?
H223a C223 H223b . . . 106.9(11) ?
H223a C223 H223c . . . 108.2(7) ?
H223b C223 H223c . . . 107.2(11) ?
C22 C23 C24 . . . 118.8(9) ?
C22 C23 H23 . . . 119.9(10) ?
C24 C23 H23 . . . 121.3(10) ?
C23 C24 C25 . . . 121.3(10) ?
C23 C24 H24 . . . 119.6(10) ?
C25 C24 H24 . . . 119.1(11) ?
C24 C25 C26 . . . 118.3(10) ?
C24 C25 H25 . . . 121.3(10) ?
C26 C25 H25 . . . 120.4(9) ?
N21 C26 C25 . . . 121.1(8) ?
N21 C26 C261 . . . 116.3(9) ?
C25 C26 C261 . . . 122.6(9) ?
C26 C261 H261a . . . 113.9(8) ?
C26 C261 H261b . . . 114.5(11) ?
C26 C261 H261c . . . 111.8(8) ?
H261a C261 H261b . . . 106.0(9) ?
H261a C261 H261c . . . 105.8(12) ?
H261b C261 H261c . . . 104.0(8) ?
Bi N31 C32 . . . 86.5(4) ?
Bi N31 C36 . . . 150.4(4) ?
C32 N31 C36 . . . 121.1(6) ?
N31 C32 N32 . . . 114.7(6) ?
N31 C32 C33 . . . 118.6(6) ?
N32 C32 C33 . . . 126.7(6) ?
Bi N32 C32 . . . 102.6(3) ?
Bi N32 Si3 . . . 133.7(3) ?
C32 N32 Si3 . . . 122.1(4) ?
N32 Si3 C321 . . . 111.5(4) ?
N32 Si3 C322 . . . 111.1(4) ?
N32 Si3 C323 . . . 111.8(4) ?
C321 Si3 C322 . . . 108.6(5) ?
C321 Si3 C323 . . . 106.6(4) ?
C322 Si3 C323 . . . 107.0(6) ?
Si3 C321 H321a . . . 111.7(6) ?
Si3 C321 H321b . . . 110.3(6) ?
Si3 C321 H321c . . . 114.4(9) ?
H321a C321 H321b . . . 105.6(11) ?
H321a C321 H321c . . . 108.2(8) ?
H321b C321 H321c . . . 106.2(8) ?
Si3 C322 H322a . . . 111.0(8) ?
Si3 C322 H322b . . . 109.9(10) ?
Si3 C322 H322c . . . 112.3(8) ?
H322a C322 H322b . . . 108.3(10) ?
H322a C322 H322c . . . 108.4(13) ?
H322b C322 H322c . . . 106.8(9) ?
Si3 C323 H323a . . . 110.4(10) ?
Si3 C323 H323b . . . 111.3(7) ?
Si3 C323 H323c . . . 113.6(8) ?
H323a C323 H323b . . . 107.7(9) ?
H323a C323 H323c . . . 106.1(9) ?
H323b C323 H323c . . . 107.4(13) ?
C32 C33 C34 . . . 119.1(6) ?
C32 C33 H33 . . . 120.2(7) ?
C34 C33 H33 . . . 120.7(7) ?
C33 C34 C35 . . . 121.1(7) ?
C33 C34 H34 . . . 119.3(8) ?
C35 C34 H34 . . . 119.5(8) ?
C34 C35 C36 . . . 117.5(8) ?
C34 C35 H35 . . . 121.8(7) ?
C36 C35 H35 . . . 120.7(8) ?
N31 C36 C35 . . . 122.6(7) ?
N31 C36 C361 . . . 114.3(6) ?
C35 C36 C361 . . . 123.1(7) ?
C36 C361 H361a . . . 114.4(8) ?
C36 C361 H361b . . . 113.4(7) ?
C36 C361 H361c . . . 110.4(8) ?
H361a C361 H361b . . . 107.9(9) ?
H361a C361 H361c . . . 104.0(7) ?
H361b C361 H361c . . . 106.1(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi N11 . . 2.632(6) ?
Bi N12 . . 2.298(7) ?
Bi N21 . . 2.623(8) ?
Bi N22 . . 2.285(6) ?
Bi N31 . . 2.641(6) ?
Bi N32 . . 2.284(5) ?
N11 C12 . . 1.357(10) ?
N11 C16 . . 1.343(8) ?
C12 N12 . . 1.378(8) ?
C12 C13 . . 1.413(14) ?
N12 Si1 . . 1.736(6) ?
Si1 C121 . . 1.875(11) ?
Si1 C122 . . 1.851(11) ?
Si1 C123 . . 1.844(9) ?
C121 H121a . . .948(9) ?
C121 H121b . . .974(11) ?
C121 H121c . . .962(10) ?
C122 H122a . . .957(11) ?
C122 H122b . . .980(10) ?
C122 H122c . . .952(10) ?
C123 H123a . . .994(10) ?
C123 H123b . . .956(11) ?
C123 H123c . . .957(9) ?
C13 C14 . . 1.355(10) ?
C13 H13 . . .981(9) ?
C14 C15 . . 1.390(14) ?
C14 H14 . . .971(10) ?
C15 C16 . . 1.364(14) ?
C15 H15 . . .976(7) ?
C16 C161 . . 1.493(13) ?
C161 H161a . . .969(8) ?
C161 H161b . . .963(10) ?
C161 H161c . . .970(10) ?
N21 C22 . . 1.350(10) ?
N21 C26 . . 1.358(12) ?
C22 N22 . . 1.382(11) ?
C22 C23 . . 1.395(13) ?
N22 Si2 . . 1.750(7) ?
Si2 C221 . . 1.868(12) ?
Si2 C222 . . 1.843(9) ?
Si2 C223 . . 1.841(13) ?
C221 H221a . . .960(16) ?
C221 H221b . . .992(10) ?
C221 H221c . . .950(11) ?
C222 H222a . . .968(11) ?
C222 H222b . . .971(13) ?
C222 H222c . . .948(12) ?
C223 H223a . . .960(8) ?
C223 H223b . . .971(11) ?
C223 H223c . . .953(9) ?
C23 C24 . . 1.380(16) ?
C23 H23 . . .993(9) ?
C24 C25 . . 1.372(14) ?
C24 H24 . . .976(11) ?
C25 C26 . . 1.365(14) ?
C25 H25 . . .975(11) ?
C26 C261 . . 1.495(13) ?
C261 H261a . . .978(11) ?
C261 H261b . . .965(13) ?
C261 H261c . . .962(8) ?
N31 C32 . . 1.353(8) ?
N31 C36 . . 1.352(10) ?
C32 N32 . . 1.347(9) ?
C32 C33 . . 1.419(9) ?
N32 Si3 . . 1.763(6) ?
Si3 C321 . . 1.871(9) ?
Si3 C322 . . 1.864(13) ?
Si3 C323 . . 1.843(11) ?
C321 H321a . . .961(10) ?
C321 H321b . . .987(12) ?
C321 H321c . . .949(9) ?
C322 H322a . . .947(10) ?
C322 H322b . . .967(12) ?
C322 H322c . . .961(9) ?
C323 H323a . . .968(12) ?
C323 H323b . . .953(10) ?
C323 H323c . . .965(10) ?
C33 C34 . . 1.378(12) ?
C33 H33 . . .969(7) ?
C34 C35 . . 1.389(11) ?
C34 H34 . . .979(8) ?
C35 C36 . . 1.366(10) ?
C35 H35 . . .980(9) ?
C36 C361 . . 1.519(10) ?
C361 H361a . . .950(8) ?
C361 H361b . . .968(11) ?
C361 H361c . . .966(9) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Bi C12 2.901(9) . . ?
Bi Si1 3.723(3) . . ?
Bi C123 4.087(9) . . ?
Bi C16 3.852(7) . . ?
Bi C22 2.900(8) . . ?
Bi Si2 3.708(3) . . ?
Bi C223 4.046(9) . . ?
Bi C26 3.846(10) . . ?
Bi C32 2.894(6) . . ?
Bi Si3 3.727(2) . . ?
Bi C323 4.085(9) . . ?
Bi C36 3.875(8) . . ?
Bi H123b 3.7789(13) . . ?
Bi H161c 3.7088(10) . . ?
Bi H223b 3.7178(12) . . ?
Bi H323b 3.7985(11) . . ?
Bi H361c 3.7345(9) . . ?
N11 N12 2.306(7) . . ?
N11 C13 2.386(13) . . ?
N11 C14 2.721(13) . . ?
N11 C15 2.359(10) . . ?
N11 C161 2.410(9) . . ?
N11 H161c 2.439(6) . . ?
C12 Si1 2.737(7) . . ?
C12 C14 2.382(11) . . ?
C12 C15 2.757(9) . . ?
C12 C16 2.354(9) . . ?
C12 H13 2.092(10) . . ?
C12 H223b 2.565(7) . . ?
N12 C122 2.945(13) . . ?
N12 C123 2.953(8) . . ?
N12 C13 2.488(10) . . ?
N12 H223b 2.581(6) . . ?
Si1 C13 3.163(7) . . ?
Si1 H121a 2.388(3) . . ?
Si1 H121b 2.387(2) . . ?
Si1 H121c 2.431(3) . . ?
Si1 H122a 2.378(2) . . ?
Si1 H122b 2.379(3) . . ?
Si1 H122c 2.387(3) . . ?
Si1 H123a 2.384(2) . . ?
Si1 H123b 2.384(2) . . ?
Si1 H123c 2.4014(18) . . ?
Si1 H13 2.825(2) . . ?
C121 C123 2.964(15) . . ?
C122 C123 2.994(14) . . ?
C13 C15 2.393(10) . . ?
C13 C16 2.741(13) . . ?
C13 H14 2.010(8) . . ?
C14 C16 2.364(15) . . ?
C14 H13 2.036(8) . . ?
C14 H15 2.068(9) . . ?
C15 C161 2.504(15) . . ?
C15 H14 2.056(10) . . ?
C16 H15 2.044(8) . . ?
C16 H161a 2.058(7) . . ?
C16 H161b 2.056(8) . . ?
C16 H161c 2.040(10) . . ?
C161 H15 2.699(11) . . ?
N21 N22 2.286(9) . . ?
N21 C23 2.367(11) . . ?
N21 C24 2.718(13) . . ?
N21 C25 2.371(13) . . ?
N21 C261 2.424(12) . . ?
N21 H261a 2.606(6) . . ?
C22 Si2 2.753(8) . . ?
C22 C24 2.388(14) . . ?
C22 C25 2.765(14) . . ?
C22 C26 2.360(12) . . ?
C22 H23 2.076(8) . . ?
C22 H323b 2.666(5) . . ?
N22 C221 2.991(12) . . ?
N22 C222 2.984(12) . . ?
N22 C223 2.950(13) . . ?
N22 C23 2.488(13) . . ?
N22 H323b 2.563(5) . . ?
Si2 C23 3.191(11) . . ?
Si2 H221a 2.401(3) . . ?
Si2 H221b 2.402(2) . . ?
Si2 H221c 2.421(2) . . ?
Si2 H222a 2.361(2) . . ?
Si2 H222b 2.361(2) . . ?
Si2 H222c 2.396(2) . . ?
Si2 H223a 2.364(3) . . ?
Si2 H223b 2.364(3) . . ?
Si2 H223c 2.377(3) . . ?
Si2 H23 2.839(3) . . ?
C221 C223 2.94(2) . . ?
C222 C223 2.998(14) . . ?
C23 C25 2.398(14) . . ?
C23 C26 2.735(12) . . ?
C23 H24 2.046(11) . . ?
C24 C26 2.350(14) . . ?
C24 H23 2.077(11) . . ?
C24 H25 2.056(11) . . ?
C25 C261 2.510(15) . . ?
C25 H24 2.034(10) . . ?
C25 H261b 2.664(10) . . ?
C26 H25 2.040(10) . . ?
C26 H261a 2.092(8) . . ?
C26 H261b 2.089(9) . . ?
C26 H261c 2.056(8) . . ?
C261 H25 2.698(12) . . ?
N31 N32 2.274(8) . . ?
N31 C33 2.383(8) . . ?
N31 C34 2.737(9) . . ?
N31 C35 2.384(10) . . ?
N31 C361 2.414(10) . . ?
N31 H361c 2.465(5) . . ?
C32 Si3 2.729(7) . . ?
C32 C34 2.412(11) . . ?
C32 C35 2.787(11) . . ?
C32 C36 2.355(11) . . ?
C32 H123b 2.611(7) . . ?
C32 H33 2.082(6) . . ?
N32 C322 2.992(13) . . ?
N32 C323 2.986(12) . . ?
N32 C33 2.472(9) . . ?
N32 H123b 2.580(7) . . ?
Si3 C33 3.153(8) . . ?
Si3 H321a 2.398(3) . . ?
Si3 H321b 2.398(3) . . ?
Si3 H321c 2.4227(19) . . ?
Si3 H322a 2.374(3) . . ?
Si3 H322b 2.374(3) . . ?
Si3 H322c 2.399(3) . . ?
Si3 H323a 2.361(3) . . ?
Si3 H323b 2.362(3) . . ?
Si3 H323c 2.399(3) . . ?
Si3 H33 2.805(3) . . ?
C321 C323 2.977(15) . . ?
C322 C323 2.980(16) . . ?
C33 C35 2.409(11) . . ?
C33 C36 2.731(10) . . ?
C33 H34 2.045(8) . . ?
C34 C36 2.355(10) . . ?
C34 H33 2.050(9) . . ?
C34 H35 2.079(9) . . ?
C35 C361 2.538(10) . . ?
C35 H34 2.056(8) . . ?
C36 H35 2.048(8) . . ?
C36 H361a 2.098(6) . . ?
C36 H361b 2.101(9) . . ?
C36 H361c 2.065(6) . . ?
H121a H121b 1.5514(5) . . ?
H121a H121c 1.5445(4) . . ?
H121a H13 2.1034(5) . . ?
H121b H121c 1.5446(5) . . ?
H122a H122b 1.5513(4) . . ?
H122a H122c 1.5501(4) . . ?
H122b H122c 1.5500(4) . . ?
H123a H123b 1.5513(5) . . ?
H123a H123c 1.5488(5) . . ?
H123b H123c 1.5488(4) . . ?
H13 H14 2.3182(6) . . ?
H14 H15 2.3781(8) . . ?
H161a H161b 1.5513(4) . . ?
H161a H161c 1.5678(5) . . ?
H161b H161c 1.5678(3) . . ?
H221a H221b 1.5513(6) . . ?
H221a H221c 1.5484(4) . . ?
H221a H23 2.1130(6) . . ?
H221b H221c 1.5484(3) . . ?
H222a H222b 1.5513(4) . . ?
H222a H222c 1.5458(4) . . ?
H222b H222c 1.5459(4) . . ?
H223a H223b 1.5513(5) . . ?
H223a H223c 1.5494(3) . . ?
H223b H223c 1.5494(4) . . ?
H23 H24 2.3776(5) . . ?
H24 H25 2.3544(7) . . ?
H261a H261b 1.5513(4) . . ?
H261a H261c 1.5461(4) . . ?
H261b H261c 1.5184(6) . . ?
H321a H321b 1.5513(4) . . ?
H321a H321c 1.5478(4) . . ?
H321a H33 2.1210(6) . . ?
H321b H321c 1.5478(5) . . ?
H322a H322b 1.5513(5) . . ?
H322a H322c 1.5475(3) . . ?
H322b H322c 1.5476(4) . . ?
H322b H33 2.3889(6) . . ?
H323a H323b 1.5513(4) . . ?
H323a H323c 1.5457(5) . . ?
H323b H323c 1.5456(3) . . ?
H33 H34 2.3533(5) . . ?
H34 H35 2.3878(8) . . ?
H361a H361b 1.5514(4) . . ?
H361a H361c 1.5102(4) . . ?
H361b H361c 1.5450(5) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
