#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117004.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_7117004
loop_
_publ_author_name
'Deepak Dange'
'Amelia Davey'
'Joseph A. B. Abdalla'
'Simon Aldridge'
'Cameron Jones'
_publ_section_title
;
 Utilisation of a lithium boryl as a reducing agent in low oxidation state
 group 15 chemistry: synthesis and characterisation of an amido-distibene
 and a boryl-dibismuthene
;
_journal_name_full               Chem.Commun.
_journal_page_first              7128
_journal_paper_doi               10.1039/C5cc01772F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C82 H90 B Bi2 N3 Si'
_chemical_formula_weight         1574.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.059(3)
_cell_angle_beta                 95.917(3)
_cell_angle_gamma                112.943(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6508(5)
_cell_length_b                   14.2481(6)
_cell_length_c                   20.2258(7)
_cell_measurement_temperature    123(2)
_cell_volume                     3545.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27961
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    5.019
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.456
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         13193
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                9868
_reflns_number_total             13193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01772f2.cif
_cod_data_source_block           compound1S
_cod_original_cell_volume        3545.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.306703(14) 1.202221(16) 0.283749(12) 0.02750(7) Uani 1 1 d . . .
Si1 Si 0.56077(10) 1.38074(10) 0.30533(7) 0.0142(3) Uani 1 1 d . . .
N1 N 0.4870(3) 1.2513(3) 0.30588(19) 0.0116(9) Uani 1 1 d . . .
C1 C 0.5245(3) 1.1722(4) 0.3105(2) 0.0139(11) Uani 1 1 d . . .
B1 B 0.0611(5) 0.9589(5) 0.2157(3) 0.0236(14) Uani 1 1 d . . .
Bi2 Bi 0.238220(15) 0.985374(16) 0.258318(13) 0.03479(8) Uani 1 1 d . . .
N2 N 0.0099(3) 1.0257(3) 0.2016(2) 0.0215(10) Uani 1 1 d . . .
C2 C 0.5373(3) 1.1144(4) 0.2519(2) 0.0133(10) Uani 1 1 d . . .
N3 N -0.0210(3) 0.8563(3) 0.1932(2) 0.0257(11) Uani 1 1 d . . .
C3 C 0.5593(4) 1.0275(4) 0.2583(3) 0.0164(11) Uani 1 1 d . . .
H3 H 0.5640 0.9872 0.2187 0.020 Uiso 1 1 calc R . .
C4 C 0.5745(4) 0.9978(4) 0.3195(3) 0.0166(11) Uani 1 1 d . . .
C5 C 0.5692(4) 1.0591(4) 0.3766(2) 0.0153(11) Uani 1 1 d . . .
H5 H 0.5844 1.0427 0.4196 0.018 Uiso 1 1 calc R . .
C6 C 0.5428(3) 1.1435(3) 0.3737(2) 0.0135(10) Uani 1 1 d . . .
C7 C 0.5343(3) 1.2039(4) 0.4393(2) 0.0130(10) Uani 1 1 d . . .
H7 H 0.5464 1.2749 0.4306 0.016 Uiso 1 1 calc R . .
C8 C 0.6231(4) 1.2176(3) 0.4971(2) 0.0149(11) Uani 1 1 d . . .
C9 C 0.7311(4) 1.2662(4) 0.4892(3) 0.0233(12) Uani 1 1 d . . .
H9 H 0.7480 1.2861 0.4472 0.028 Uiso 1 1 calc R . .
C10 C 0.8133(4) 1.2857(4) 0.5420(3) 0.0307(14) Uani 1 1 d . . .
H10 H 0.8863 1.3180 0.5358 0.037 Uiso 1 1 calc R . .
C11 C 0.7902(4) 1.2584(4) 0.6037(3) 0.0312(14) Uani 1 1 d . . .
H11 H 0.8468 1.2735 0.6403 0.037 Uiso 1 1 calc R . .
C12 C 0.6850(4) 1.2096(4) 0.6116(3) 0.0271(13) Uani 1 1 d . . .
H12 H 0.6685 1.1892 0.6535 0.033 Uiso 1 1 calc R . .
C13 C 0.6022(4) 1.1896(4) 0.5589(3) 0.0200(12) Uani 1 1 d . . .
H13 H 0.5295 1.1560 0.5654 0.024 Uiso 1 1 calc R . .
C14 C 0.4225(4) 1.1584(4) 0.4593(2) 0.0149(11) Uani 1 1 d . . .
C15 C 0.3839(4) 1.2224(4) 0.4942(3) 0.0212(12) Uani 1 1 d . . .
H15 H 0.4261 1.2950 0.5037 0.025 Uiso 1 1 calc R . .
C16 C 0.2849(4) 1.1831(4) 0.5159(3) 0.0300(14) Uani 1 1 d . . .
H16 H 0.2588 1.2286 0.5387 0.036 Uiso 1 1 calc R . .
C17 C 0.2243(4) 1.0768(5) 0.5040(3) 0.0316(14) Uani 1 1 d . . .
H17 H 0.1565 1.0492 0.5188 0.038 Uiso 1 1 calc R . .
C18 C 0.2629(4) 1.0122(4) 0.4709(3) 0.0255(13) Uani 1 1 d . . .
H18 H 0.2222 0.9394 0.4633 0.031 Uiso 1 1 calc R . .
C19 C 0.3611(4) 1.0526(4) 0.4484(2) 0.0195(11) Uani 1 1 d . . .
H19 H 0.3867 1.0069 0.4252 0.023 Uiso 1 1 calc R . .
C20 C 0.5348(4) 1.1496(4) 0.1837(2) 0.0153(11) Uani 1 1 d . . .
H20 H 0.5071 1.2051 0.1890 0.018 Uiso 1 1 calc R . .
C21 C 0.6471(4) 1.1999(4) 0.1639(2) 0.0158(11) Uani 1 1 d . . .
C22 C 0.6604(4) 1.2679(4) 0.1185(3) 0.0197(11) Uani 1 1 d . . .
H22 H 0.6003 1.2797 0.0998 0.024 Uiso 1 1 calc R . .
C23 C 0.7606(4) 1.3188(4) 0.1001(3) 0.0251(13) Uani 1 1 d . . .
H23 H 0.7684 1.3650 0.0689 0.030 Uiso 1 1 calc R . .
C24 C 0.8484(4) 1.3028(4) 0.1267(3) 0.0247(13) Uani 1 1 d . . .
H24 H 0.9172 1.3390 0.1150 0.030 Uiso 1 1 calc R . .
C25 C 0.8353(4) 1.2336(4) 0.1705(3) 0.0260(13) Uani 1 1 d . . .
H25 H 0.8952 1.2205 0.1880 0.031 Uiso 1 1 calc R . .
C26 C 0.7362(4) 1.1830(4) 0.1895(3) 0.0207(12) Uani 1 1 d . . .
H26 H 0.7289 1.1362 0.2202 0.025 Uiso 1 1 calc R . .
C27 C 0.4579(4) 1.0664(4) 0.1253(2) 0.0185(11) Uani 1 1 d . . .
C28 C 0.3613(4) 1.0710(5) 0.1017(3) 0.0331(14) Uani 1 1 d . . .
H28 H 0.3426 1.1233 0.1231 0.040 Uiso 1 1 calc R . .
C29 C 0.2918(5) 0.9994(5) 0.0467(3) 0.0450(17) Uani 1 1 d . . .
H29 H 0.2258 1.0036 0.0309 0.054 Uiso 1 1 calc R . .
C30 C 0.3164(5) 0.9233(5) 0.0150(3) 0.0345(15) Uani 1 1 d . . .
H30 H 0.2681 0.8747 -0.0225 0.041 Uiso 1 1 calc R . .
C31 C 0.4107(5) 0.9177(4) 0.0377(3) 0.0303(14) Uani 1 1 d . . .
H31 H 0.4279 0.8641 0.0165 0.036 Uiso 1 1 calc R . .
C32 C 0.4823(4) 0.9900(4) 0.0918(3) 0.0225(12) Uani 1 1 d . . .
H32 H 0.5493 0.9867 0.1060 0.027 Uiso 1 1 calc R . .
C33 C 0.5983(4) 0.9030(4) 0.3239(3) 0.0241(12) Uani 1 1 d . . .
H33A H 0.5304 0.8409 0.3149 0.036 Uiso 1 1 calc R . .
H33B H 0.6362 0.9098 0.3693 0.036 Uiso 1 1 calc R . .
H33C H 0.6435 0.8970 0.2905 0.036 Uiso 1 1 calc R . .
C34 C 0.7015(4) 1.4227(4) 0.3518(2) 0.0162(11) Uani 1 1 d . . .
C35 C 0.7443(4) 1.4960(4) 0.4108(3) 0.0231(12) Uani 1 1 d . . .
H35 H 0.7013 1.5280 0.4292 0.028 Uiso 1 1 calc R . .
C36 C 0.8493(5) 1.5235(4) 0.4435(3) 0.0335(15) Uani 1 1 d . . .
H36 H 0.8770 1.5734 0.4839 0.040 Uiso 1 1 calc R . .
C37 C 0.9129(4) 1.4780(4) 0.4169(3) 0.0289(14) Uani 1 1 d . . .
H37 H 0.9847 1.4974 0.4389 0.035 Uiso 1 1 calc R . .
C38 C 0.8733(4) 1.4058(4) 0.3597(3) 0.0269(13) Uani 1 1 d . . .
H38 H 0.9167 1.3736 0.3422 0.032 Uiso 1 1 calc R . .
C39 C 0.7683(4) 1.3787(4) 0.3264(3) 0.0215(12) Uani 1 1 d . . .
H39 H 0.7419 1.3292 0.2857 0.026 Uiso 1 1 calc R . .
C40 C 0.5719(4) 1.4190(3) 0.2193(2) 0.0160(11) Uani 1 1 d . . .
C41 C 0.4820(4) 1.3871(4) 0.1687(3) 0.0224(12) Uani 1 1 d . . .
H41 H 0.4138 1.3413 0.1768 0.027 Uiso 1 1 calc R . .
C42 C 0.4889(4) 1.4197(4) 0.1075(3) 0.0285(13) Uani 1 1 d . . .
H42 H 0.4263 1.3959 0.0740 0.034 Uiso 1 1 calc R . .
C43 C 0.5871(5) 1.4872(4) 0.0946(3) 0.0294(14) Uani 1 1 d . . .
H43 H 0.5921 1.5100 0.0524 0.035 Uiso 1 1 calc R . .
C44 C 0.6768(4) 1.5209(4) 0.1430(3) 0.0271(13) Uani 1 1 d . . .
H44 H 0.7443 1.5673 0.1344 0.032 Uiso 1 1 calc R . .
C45 C 0.6697(4) 1.4874(4) 0.2046(3) 0.0204(12) Uani 1 1 d . . .
H45 H 0.7328 1.5116 0.2377 0.025 Uiso 1 1 calc R . .
C46 C 0.4872(4) 1.4539(4) 0.3451(3) 0.0212(12) Uani 1 1 d . . .
C47 C 0.4360(6) 1.4265(6) 0.3989(3) 0.053(2) Uani 1 1 d . . .
H47 H 0.4439 1.3728 0.4194 0.064 Uiso 1 1 calc R . .
C48 C 0.3739(7) 1.4733(6) 0.4245(4) 0.060(2) Uani 1 1 d . . .
H48 H 0.3383 1.4499 0.4611 0.072 Uiso 1 1 calc R . .
C49 C 0.3625(4) 1.5514(4) 0.3989(3) 0.0348(15) Uani 1 1 d . . .
H49 H 0.3215 1.5851 0.4180 0.042 Uiso 1 1 calc R . .
C50 C 0.4103(6) 1.5810(5) 0.3456(4) 0.055(2) Uani 1 1 d . . .
H50 H 0.4006 1.6345 0.3258 0.066 Uiso 1 1 calc R . .
C51 C 0.4736(6) 1.5348(5) 0.3192(4) 0.0471(18) Uani 1 1 d . . .
H51 H 0.5085 1.5589 0.2826 0.057 Uiso 1 1 calc R . .
C52 C -0.0233(4) 0.7589(4) 0.2078(3) 0.0255(13) Uani 1 1 d . . .
C53 C 0.0029(5) 0.6943(4) 0.1619(3) 0.0347(15) Uani 1 1 d . . .
C54 C 0.0026(5) 0.6032(4) 0.1813(3) 0.0371(15) Uani 1 1 d . . .
H54 H 0.0228 0.5589 0.1520 0.045 Uiso 1 1 calc R . .
C55 C -0.0261(4) 0.5762(4) 0.2416(3) 0.0280(13) Uani 1 1 d . . .
H55 H -0.0253 0.5140 0.2535 0.034 Uiso 1 1 calc R . .
C56 C -0.0557(4) 0.6386(4) 0.2847(3) 0.0239(13) Uani 1 1 d . . .
H56 H -0.0771 0.6180 0.3257 0.029 Uiso 1 1 calc R . .
C57 C -0.0552(4) 0.7320(4) 0.2695(3) 0.0226(12) Uani 1 1 d . . .
C58 C -0.0926(4) 0.7973(4) 0.3168(3) 0.0272(13) Uani 1 1 d . . .
H58 H -0.0753 0.8646 0.3007 0.033 Uiso 1 1 calc R . .
C59 C -0.0346(5) 0.8219(5) 0.3890(3) 0.0453(17) Uani 1 1 d . . .
H59A H -0.0497 0.7574 0.4065 0.068 Uiso 1 1 calc R . .
H59B H -0.0599 0.8662 0.4170 0.068 Uiso 1 1 calc R . .
H59C H 0.0432 0.8580 0.3901 0.068 Uiso 1 1 calc R . .
C60 C -0.2136(4) 0.7469(5) 0.3137(3) 0.0343(14) Uani 1 1 d . . .
H60A H -0.2491 0.7282 0.2664 0.052 Uiso 1 1 calc R . .
H60B H -0.2373 0.7955 0.3386 0.052 Uiso 1 1 calc R . .
H60C H -0.2326 0.6844 0.3339 0.052 Uiso 1 1 calc R . .
C61 C 0.0251(6) 0.7162(5) 0.0919(4) 0.0521(19) Uani 1 1 d . . .
H61 H 0.0228 0.7844 0.0874 0.062 Uiso 1 1 calc R . .
C62 C 0.1362(7) 0.7225(7) 0.0822(5) 0.085(3) Uani 1 1 d . . .
H62A H 0.1365 0.6535 0.0795 0.128 Uiso 1 1 calc R . .
H62B H 0.1898 0.7698 0.1205 0.128 Uiso 1 1 calc R . .
H62C H 0.1539 0.7484 0.0403 0.128 Uiso 1 1 calc R . .
C63 C -0.0601(7) 0.6328(7) 0.0363(4) 0.072(2) Uani 1 1 d . . .
H63A H -0.0592 0.5652 0.0400 0.108 Uiso 1 1 calc R . .
H63B H -0.0441 0.6493 -0.0081 0.108 Uiso 1 1 calc R . .
H63C H -0.1316 0.6305 0.0414 0.108 Uiso 1 1 calc R . .
C64 C 0.0495(4) 1.1373(4) 0.2168(3) 0.0205(12) Uani 1 1 d . . .
C65 C 0.0480(4) 1.1844(4) 0.2815(3) 0.0242(13) Uani 1 1 d . . .
C66 C 0.0894(4) 1.2932(4) 0.2946(3) 0.0281(13) Uani 1 1 d . . .
H66 H 0.0901 1.3279 0.3380 0.034 Uiso 1 1 calc R . .
C67 C 0.1288(4) 1.3503(4) 0.2458(3) 0.0307(14) Uani 1 1 d . . .
H67 H 0.1564 1.4237 0.2559 0.037 Uiso 1 1 calc R . .
C68 C 0.1286(4) 1.3023(4) 0.1827(3) 0.0238(13) Uani 1 1 d . . .
H68 H 0.1548 1.3428 0.1494 0.029 Uiso 1 1 calc R . .
C69 C 0.0908(4) 1.1952(4) 0.1669(3) 0.0207(12) Uani 1 1 d . . .
C70 C 0.0900(4) 1.1417(4) 0.0967(3) 0.0262(13) Uani 1 1 d . . .
H70 H 0.0950 1.0744 0.1008 0.031 Uiso 1 1 calc R . .
C71 C 0.1841(4) 1.2057(5) 0.0634(3) 0.0355(15) Uani 1 1 d . . .
H71A H 0.1758 1.2684 0.0542 0.053 Uiso 1 1 calc R . .
H71B H 0.1843 1.1644 0.0210 0.053 Uiso 1 1 calc R . .
H71C H 0.2522 1.2252 0.0939 0.053 Uiso 1 1 calc R . .
C72 C -0.0157(4) 1.1188(5) 0.0496(3) 0.0355(15) Uani 1 1 d . . .
H72A H -0.0250 1.1834 0.0482 0.053 Uiso 1 1 calc R . .
H72B H -0.0766 1.0700 0.0667 0.053 Uiso 1 1 calc R . .
H72C H -0.0128 1.0886 0.0041 0.053 Uiso 1 1 calc R . .
C73 C 0.0027(4) 1.1226(5) 0.3352(3) 0.0320(14) Uani 1 1 d . . .
H73 H 0.0152 1.0577 0.3281 0.038 Uiso 1 1 calc R . .
C74 C -0.1184(5) 1.0919(6) 0.3284(4) 0.054(2) Uani 1 1 d . . .
H74A H -0.1326 1.1544 0.3358 0.081 Uiso 1 1 calc R . .
H74B H -0.1471 1.0490 0.3620 0.081 Uiso 1 1 calc R . .
H74C H -0.1535 1.0527 0.2829 0.081 Uiso 1 1 calc R . .
C75 C 0.0553(5) 1.1799(7) 0.4066(4) 0.063(2) Uani 1 1 d . . .
H75A H 0.1338 1.2107 0.4094 0.094 Uiso 1 1 calc R . .
H75B H 0.0357 1.1312 0.4382 0.094 Uiso 1 1 calc R . .
H75C H 0.0303 1.2346 0.4184 0.094 Uiso 1 1 calc R . .
C76 C -0.0968(5) 0.9644(4) 0.1717(3) 0.0290(14) Uani 1 1 d . . .
H76 H -0.134(5) 0.992(5) 0.156(3) 0.040(19) Uiso 1 1 d . . .
C77 C -0.1145(5) 0.8647(5) 0.1666(3) 0.0314(15) Uani 1 1 d . . .
H77 H -0.173(5) 0.816(5) 0.147(3) 0.05(2) Uiso 1 1 d . . .
C78 C 0.2963(9) 0.5623(9) 0.1412(7) 0.127(4) Uani 1 1 d DU . .
H78A H 0.2652 0.5563 0.0942 0.191 Uiso 1 1 calc R . .
H78B H 0.2435 0.5623 0.1705 0.191 Uiso 1 1 calc R . .
H78C H 0.3154 0.5035 0.1455 0.191 Uiso 1 1 calc R . .
C79 C 0.3964(12) 0.6622(11) 0.1618(7) 0.186(7) Uani 1 1 d DU . .
H79A H 0.3764 0.7208 0.1748 0.223 Uiso 1 1 calc R . .
H79B H 0.4435 0.6576 0.2007 0.223 Uiso 1 1 calc R . .
C80 C 0.4537(8) 0.6780(7) 0.1022(7) 0.124(5) Uani 1 1 d D . .
H80A H 0.4096 0.6912 0.0654 0.149 Uiso 1 1 calc R . .
H80B H 0.4636 0.6145 0.0853 0.149 Uiso 1 1 calc R . .
C81 C 0.5635(7) 0.7694(7) 0.1218(4) 0.079(3) Uani 1 1 d D . .
H81A H 0.5544 0.8327 0.1401 0.094 Uiso 1 1 calc R . .
H81B H 0.6092 0.7553 0.1571 0.094 Uiso 1 1 calc R . .
C82 C 0.6160(7) 0.7849(8) 0.0599(4) 0.094(3) Uani 1 1 d D . .
H82A H 0.6351 0.7266 0.0463 0.141 Uiso 1 1 calc R . .
H82B H 0.6813 0.8495 0.0699 0.141 Uiso 1 1 calc R . .
H82C H 0.5657 0.7887 0.0231 0.141 Uiso 1 1 calc R . .
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Bi1 Bi2 99.82(10) . .
N1 Si1 C46 107.1(2) . .
N1 Si1 C34 109.9(2) . .
C46 Si1 C34 112.3(2) . .
N1 Si1 C40 116.0(2) . .
C46 Si1 C40 103.9(2) . .
C34 Si1 C40 107.5(2) . .
C1 N1 Si1 128.5(3) . .
C1 N1 Bi1 117.2(3) . .
Si1 N1 Bi1 113.86(19) . .
C6 C1 N1 120.2(4) . .
C6 C1 C2 118.1(4) . .
N1 C1 C2 121.5(4) . .
N2 B1 N3 105.0(4) . .
N2 B1 Bi2 134.1(4) . .
N3 B1 Bi2 120.8(4) . .
B1 Bi2 Bi1 92.24(15) . .
C76 N2 B1 108.0(4) . .
C76 N2 C64 121.2(4) . .
B1 N2 C64 130.7(4) . .
C3 C2 C1 119.0(4) . .
C3 C2 C20 119.8(4) . .
C1 C2 C20 121.1(4) . .
C77 N3 B1 107.9(5) . .
C77 N3 C52 121.1(4) . .
B1 N3 C52 129.4(5) . .
C4 C3 C2 123.0(5) . .
C3 C4 C5 117.3(5) . .
C3 C4 C33 121.1(5) . .
C5 C4 C33 121.6(4) . .
C4 C5 C6 122.7(5) . .
C5 C6 C1 119.7(4) . .
C5 C6 C7 119.0(4) . .
C1 C6 C7 121.3(4) . .
C14 C7 C8 111.7(4) . .
C14 C7 C6 113.0(4) . .
C8 C7 C6 111.9(4) . .
C13 C8 C9 117.7(4) . .
C13 C8 C7 123.0(4) . .
C9 C8 C7 119.1(4) . .
C10 C9 C8 120.5(5) . .
C11 C10 C9 120.6(5) . .
C12 C11 C10 119.2(5) . .
C11 C12 C13 120.5(5) . .
C8 C13 C12 121.4(5) . .
C15 C14 C19 117.9(4) . .
C15 C14 C7 119.9(4) . .
C19 C14 C7 121.9(5) . .
C14 C15 C16 121.4(5) . .
C15 C16 C17 119.6(5) . .
C18 C17 C16 119.5(5) . .
C17 C18 C19 120.2(5) . .
C14 C19 C18 121.2(5) . .
C2 C20 C27 114.8(4) . .
C2 C20 C21 113.4(4) . .
C27 C20 C21 109.8(4) . .
C22 C21 C26 118.2(4) . .
C22 C21 C20 117.6(4) . .
C26 C21 C20 124.2(4) . .
C21 C22 C23 120.8(5) . .
C24 C23 C22 120.4(5) . .
C23 C24 C25 119.2(5) . .
C24 C25 C26 120.9(5) . .
C25 C26 C21 120.6(5) . .
C32 C27 C28 117.7(5) . .
C32 C27 C20 123.4(5) . .
C28 C27 C20 118.8(5) . .
C27 C28 C29 120.3(6) . .
C30 C29 C28 121.1(6) . .
C31 C30 C29 119.3(5) . .
C30 C31 C32 120.4(6) . .
C27 C32 C31 121.2(5) . .
C35 C34 C39 117.2(5) . .
C35 C34 Si1 123.7(4) . .
C39 C34 Si1 119.1(4) . .
C34 C35 C36 121.1(5) . .
C37 C36 C35 120.0(5) . .
C38 C37 C36 120.3(5) . .
C37 C38 C39 119.9(5) . .
C34 C39 C38 121.5(5) . .
C41 C40 C45 116.2(5) . .
C41 C40 Si1 122.1(4) . .
C45 C40 Si1 121.5(4) . .
C42 C41 C40 122.1(5) . .
C41 C42 C43 120.0(5) . .
C44 C43 C42 119.6(5) . .
C43 C44 C45 120.2(5) . .
C44 C45 C40 121.7(5) . .
C47 C46 C51 114.8(5) . .
C47 C46 Si1 122.3(4) . .
C51 C46 Si1 122.7(4) . .
C46 C47 C48 122.8(6) . .
C49 C48 C47 121.2(6) . .
C48 C49 C50 118.5(6) . .
C49 C50 C51 121.0(6) . .
C50 C51 C46 121.6(6) . .
C53 C52 C57 122.3(5) . .
C53 C52 N3 120.9(5) . .
C57 C52 N3 116.8(5) . .
C52 C53 C54 117.0(5) . .
C52 C53 C61 123.0(5) . .
C54 C53 C61 119.9(6) . .
C55 C54 C53 121.7(6) . .
C56 C55 C54 120.2(5) . .
C55 C56 C57 121.5(5) . .
C56 C57 C52 117.1(5) . .
C56 C57 C58 120.2(5) . .
C52 C57 C58 122.6(5) . .
C60 C58 C57 111.0(4) . .
C60 C58 C59 110.9(5) . .
C57 C58 C59 112.8(5) . .
C62 C61 C53 110.8(6) . .
C62 C61 C63 109.4(7) . .
C53 C61 C63 111.4(5) . .
C65 C64 C69 122.1(5) . .
C65 C64 N2 118.8(4) . .
C69 C64 N2 119.1(5) . .
C64 C65 C66 117.0(5) . .
C64 C65 C73 122.4(5) . .
C66 C65 C73 120.6(5) . .
C67 C66 C65 121.2(5) . .
C68 C67 C66 120.6(5) . .
C67 C68 C69 121.0(5) . .
C68 C69 C64 118.0(5) . .
C68 C69 C70 121.1(5) . .
C64 C69 C70 120.9(5) . .
C69 C70 C71 113.1(4) . .
C69 C70 C72 110.6(5) . .
C71 C70 C72 107.9(5) . .
C65 C73 C75 113.3(5) . .
C65 C73 C74 110.5(5) . .
C75 C73 C74 108.8(6) . .
C77 C76 N2 109.5(5) . .
C76 C77 N3 109.6(5) . .
C80 C79 C78 107.2(10) . .
C79 C80 C81 110.3(10) . .
C82 C81 C80 108.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 N1 2.259(4) .
Bi1 Bi2 2.8183(3) .
Si1 N1 1.724(4) .
Si1 C46 1.875(5) .
Si1 C34 1.877(5) .
Si1 C40 1.890(5) .
N1 C1 1.417(6) .
C1 C6 1.416(7) .
C1 C2 1.424(7) .
B1 N2 1.422(7) .
B1 N3 1.433(7) .
B1 Bi2 2.348(6) .
N2 C76 1.395(7) .
N2 C64 1.446(6) .
C2 C3 1.401(7) .
C2 C20 1.525(7) .
N3 C77 1.388(7) .
N3 C52 1.442(7) .
C3 C4 1.376(7) .
C4 C5 1.386(7) .
C4 C33 1.518(7) .
C5 C6 1.391(7) .
C6 C7 1.530(7) .
C7 C14 1.527(6) .
C7 C8 1.530(6) .
C8 C13 1.382(7) .
C8 C9 1.399(7) .
C9 C10 1.385(7) .
C10 C11 1.384(8) .
C11 C12 1.366(8) .
C12 C13 1.386(7) .
C14 C15 1.379(7) .
C14 C19 1.384(7) .
C15 C16 1.387(7) .
C16 C17 1.388(8) .
C17 C18 1.369(8) .
C18 C19 1.387(7) .
C20 C27 1.527(6) .
C20 C21 1.539(6) .
C21 C22 1.390(7) .
C21 C26 1.391(7) .
C22 C23 1.390(7) .
C23 C24 1.375(8) .
C24 C25 1.379(7) .
C25 C26 1.382(7) .
C27 C32 1.381(7) .
C27 C28 1.383(7) .
C28 C29 1.388(8) .
C29 C30 1.364(9) .
C30 C31 1.357(8) .
C31 C32 1.390(7) .
C34 C35 1.390(7) .
C34 C39 1.396(7) .
C35 C36 1.396(8) .
C36 C37 1.383(9) .
C37 C38 1.354(8) .
C38 C39 1.401(7) .
C40 C41 1.398(7) .
C40 C45 1.399(7) .
C41 C42 1.374(7) .
C42 C43 1.385(7) .
C43 C44 1.366(8) .
C44 C45 1.387(7) .
C46 C47 1.370(8) .
C46 C51 1.390(8) .
C47 C48 1.370(9) .
C48 C49 1.338(9) .
C49 C50 1.346(9) .
C50 C51 1.385(9) .
C52 C53 1.399(8) .
C52 C57 1.413(8) .
C53 C54 1.400(8) .
C53 C61 1.523(9) .
C54 C55 1.372(8) .
C55 C56 1.370(8) .
C56 C57 1.399(7) .
C57 C58 1.514(8) .
C58 C60 1.513(7) .
C58 C59 1.517(8) .
C61 C62 1.518(10) .
C61 C63 1.534(10) .
C64 C65 1.401(8) .
C64 C69 1.405(7) .
C65 C66 1.406(8) .
C65 C73 1.512(7) .
C66 C67 1.376(8) .
C67 C68 1.371(8) .
C68 C69 1.389(7) .
C69 C70 1.523(8) .
C70 C71 1.533(7) .
C70 C72 1.540(8) .
C73 C75 1.520(9) .
C73 C74 1.523(8) .
C76 C77 1.333(8) .
C78 C79 1.512(7) .
C79 C80 1.497(8) .
C80 C81 1.526(7) .
C81 C82 1.504(7) .
