# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_contact_author_name        'Marko Vehkamäki'
_publ_contact_author_address     
;
Department of Chemistry, Laboratory of Inorganic chemistry
University of Helsinki
PO Box 55
Helsinki
00014
FINLAND
;

_publ_contact_author_email       MARKO.VEHKAMAKI@HELSINKI.FI

_publ_section_title              
;
Bismuth Precursors for Atomic Layer Deposition of
Bismuth Containing Oxide Films
;
loop_
_publ_author_name
'Marko Vehkamäki'
'Timo Hatanpaa'
'Markku Leskela'
'Mikko Ritala'

data_Bibtsa
_database_code_depnum_ccdc_archive 'CCDC 236547'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Tris(bis(trimethylsilyl)amido)bismuth(III)
;
_chemical_name_common            Tris(bis(trimethylsilyl)amido)bismuth(iii)
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H54 Bi N3 Si6'
_chemical_formula_sum            'C18 H54 Bi N3 Si6'
_chemical_formula_weight         690.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   8.2740(9)
_cell_length_b                   21.450(3)
_cell_length_c                   18.8370(14)
_cell_angle_alpha                90.000
_cell_angle_beta                 93.239(7)
_cell_angle_gamma                90.000
_cell_volume                     3337.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25278
_cell_measurement_theta_min      5.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    5.508
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  .275
_exptl_absorpt_correction_T_max  .410
_exptl_absorpt_process_details   'sadabs, (sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25278
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         5.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7425
_reflns_number_gt                5558
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0468P)^2^+40.9129P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7425
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si4 Si 0.9007(4) 0.16678(14) 0.87489(16) 0.0403(7) Uani 1 1 d . . .
Si5 Si 0.6252(4) 0.19096(16) 0.66101(17) 0.0449(7) Uani 1 1 d . . .
Si6 Si 0.8864(3) 0.12294(15) 0.58746(16) 0.0399(7) Uani 1 1 d . . .
Si2 Si 0.6178(4) -0.04511(15) 0.66244(16) 0.0418(7) Uani 1 1 d . . .
Si3 Si 0.6443(4) 0.07130(16) 0.90031(17) 0.0482(7) Uani 1 1 d . . .
Si1 Si 0.8827(5) -0.0762(2) 0.77143(19) 0.0622(10) Uani 1 1 d . . .
N1 N 0.7581(9) -0.0206(4) 0.7282(4) 0.0333(18) Uani 1 1 d . A .
N2 N 0.7756(10) 0.1066(4) 0.8435(4) 0.0342(18) Uani 1 1 d . A .
N3 N 0.7640(10) 0.1297(4) 0.6590(4) 0.0350(18) Uani 1 1 d . A .
C1 C 0.966(3) -0.1307(9) 0.7057(9) 0.117(8) Uani 1 1 d . A .
H1A H 1.0570 -0.1540 0.7285 0.175 Uiso 1 1 calc R . .
H1B H 1.0045 -0.1068 0.6655 0.175 Uiso 1 1 calc R . .
H1C H 0.8817 -0.1598 0.6885 0.175 Uiso 1 1 calc R . .
C2 C 0.774(2) -0.1250(8) 0.8362(8) 0.094(6) Uani 1 1 d . A .
H2A H 0.8532 -0.1488 0.8659 0.141 Uiso 1 1 calc R . .
H2B H 0.7004 -0.1538 0.8101 0.141 Uiso 1 1 calc R . .
H2C H 0.7120 -0.0978 0.8664 0.141 Uiso 1 1 calc R . .
C3 C 1.0604(19) -0.0426(11) 0.8210(9) 0.107(7) Uani 1 1 d . A .
H3A H 1.1046 -0.0731 0.8557 0.160 Uiso 1 1 calc R . .
H3B H 1.0280 -0.0049 0.8459 0.160 Uiso 1 1 calc R . .
H3C H 1.1431 -0.0320 0.7878 0.160 Uiso 1 1 calc R . .
C4 C 0.5065(19) -0.1157(7) 0.6912(8) 0.077(5) Uani 1 1 d . A .
H4A H 0.4371 -0.1314 0.6513 0.116 Uiso 1 1 calc R . .
H4B H 0.4395 -0.1047 0.7306 0.116 Uiso 1 1 calc R . .
H4C H 0.5843 -0.1480 0.7068 0.116 Uiso 1 1 calc R . .
C5 C 0.7116(16) -0.0652(7) 0.5770(6) 0.063(3) Uani 1 1 d . A .
H5A H 0.7605 -0.1067 0.5809 0.094 Uiso 1 1 calc R . .
H5B H 0.7952 -0.0344 0.5675 0.094 Uiso 1 1 calc R . .
H5C H 0.6280 -0.0649 0.5380 0.094 Uiso 1 1 calc R . .
C6 C 0.4606(15) 0.0164(7) 0.6417(8) 0.072(4) Uani 1 1 d . A .
H6A H 0.3786 0.0001 0.6070 0.107 Uiso 1 1 calc R . .
H6B H 0.5121 0.0532 0.6220 0.107 Uiso 1 1 calc R . .
H6C H 0.4090 0.0280 0.6854 0.107 Uiso 1 1 calc R . .
C7 C 0.4773(16) 0.0287(7) 0.8499(9) 0.075(4) Uani 1 1 d . A .
H7A H 0.4196 0.0024 0.8827 0.112 Uiso 1 1 calc R . .
H7B H 0.5229 0.0025 0.8134 0.112 Uiso 1 1 calc R . .
H7C H 0.4018 0.0589 0.8272 0.112 Uiso 1 1 calc R . .
C8 C 0.752(2) 0.0155(7) 0.9625(7) 0.074(4) Uani 1 1 d . A .
H8A H 0.8242 0.0386 0.9960 0.112 Uiso 1 1 calc R . .
H8B H 0.8153 -0.0137 0.9354 0.112 Uiso 1 1 calc R . .
H8C H 0.6724 -0.0076 0.9888 0.112 Uiso 1 1 calc R . .
C9 C 0.5443(18) 0.1301(7) 0.9568(8) 0.073(4) Uani 1 1 d . A .
H9A H 0.6228 0.1458 0.9934 0.110 Uiso 1 1 calc R . .
H9B H 0.4535 0.1105 0.9795 0.110 Uiso 1 1 calc R . .
H9C H 0.5040 0.1649 0.9269 0.110 Uiso 1 1 calc R . .
C10 C 1.0071(17) 0.1469(6) 0.9629(7) 0.062(3) Uani 1 1 d . A .
H10A H 1.0790 0.1813 0.9782 0.094 Uiso 1 1 calc R . .
H10B H 1.0710 0.1088 0.9580 0.094 Uiso 1 1 calc R . .
H10C H 0.9268 0.1402 0.9985 0.094 Uiso 1 1 calc R . .
C11 C 0.7897(17) 0.2419(5) 0.8841(7) 0.057(3) Uani 1 1 d . A .
H11A H 0.8676 0.2756 0.8942 0.086 Uiso 1 1 calc R . .
H11B H 0.7171 0.2386 0.9233 0.086 Uiso 1 1 calc R . .
H11C H 0.7263 0.2509 0.8398 0.086 Uiso 1 1 calc R . .
C12 C 1.0676(16) 0.1838(6) 0.8138(9) 0.069(4) Uani 1 1 d . A .
H12A H 1.1284 0.2205 0.8311 0.104 Uiso 1 1 calc R . .
H12B H 1.0208 0.1918 0.7658 0.104 Uiso 1 1 calc R . .
H12C H 1.1407 0.1478 0.8129 0.104 Uiso 1 1 calc R . .
C13 C 0.4745(16) 0.1789(8) 0.7301(7) 0.072(4) Uani 1 1 d . A .
H13A H 0.4018 0.2149 0.7308 0.109 Uiso 1 1 calc R . .
H13B H 0.5315 0.1742 0.7769 0.109 Uiso 1 1 calc R . .
H13C H 0.4112 0.1411 0.7189 0.109 Uiso 1 1 calc R . .
C14 C 0.7254(16) 0.2675(6) 0.6796(8) 0.064(4) Uani 1 1 d . A .
H14A H 0.6473 0.3012 0.6699 0.096 Uiso 1 1 calc R . .
H14B H 0.8167 0.2724 0.6490 0.096 Uiso 1 1 calc R . .
H14C H 0.7650 0.2692 0.7295 0.096 Uiso 1 1 calc R . .
C15 C 0.5068(16) 0.1995(6) 0.5734(7) 0.060(3) Uani 1 1 d . A .
H15A H 0.5792 0.2133 0.5371 0.090 Uiso 1 1 calc R . .
H15B H 0.4207 0.2303 0.5780 0.090 Uiso 1 1 calc R . .
H15C H 0.4589 0.1592 0.5594 0.090 Uiso 1 1 calc R . .
C16 C 0.9920(16) 0.1968(7) 0.5677(7) 0.065(4) Uani 1 1 d . A .
H16A H 1.0625 0.1901 0.5283 0.097 Uiso 1 1 calc R . .
H16B H 1.0574 0.2102 0.6100 0.097 Uiso 1 1 calc R . .
H16C H 0.9119 0.2290 0.5545 0.097 Uiso 1 1 calc R . .
C17 C 0.7717(16) 0.0983(6) 0.5033(6) 0.058(3) Uani 1 1 d . A .
H17A H 0.7233 0.1350 0.4796 0.086 Uiso 1 1 calc R . .
H17B H 0.6860 0.0690 0.5147 0.086 Uiso 1 1 calc R . .
H17C H 0.8459 0.0780 0.4718 0.086 Uiso 1 1 calc R . .
C18 C 1.0530(17) 0.0647(8) 0.6028(9) 0.086(5) Uani 1 1 d . A .
H18A H 1.1216 0.0647 0.5621 0.129 Uiso 1 1 calc R . .
H18B H 1.0063 0.0231 0.6084 0.129 Uiso 1 1 calc R . .
H18C H 1.1182 0.0757 0.6460 0.129 Uiso 1 1 calc R . .
Bi1A Bi 0.87818(5) 0.07005(2) 0.74579(2) 0.02294(14) Uani 0.7551(13) 1 d P A 1
Bi1B Bi 0.64162(14) 0.07421(6) 0.74187(7) 0.0248(5) Uani 0.2449(13) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si4 0.0427(16) 0.0336(16) 0.0446(17) 0.0026(13) 0.0031(13) -0.0020(12)
Si5 0.0411(16) 0.0503(19) 0.0443(17) -0.0138(14) 0.0117(13) -0.0072(14)
Si6 0.0354(14) 0.0450(18) 0.0396(16) 0.0062(13) 0.0043(12) 0.0038(12)
Si2 0.0381(15) 0.0448(17) 0.0412(16) 0.0055(13) -0.0105(13) -0.0067(13)
Si3 0.0531(18) 0.0465(18) 0.0467(17) -0.0045(15) 0.0179(14) -0.0122(16)
Si1 0.062(2) 0.071(3) 0.0508(19) -0.0092(18) -0.0231(16) 0.023(2)
N1 0.030(4) 0.027(4) 0.042(5) -0.002(4) -0.001(3) 0.002(3)
N2 0.043(5) 0.035(5) 0.025(4) -0.008(3) 0.002(3) 0.006(4)
N3 0.039(4) 0.040(5) 0.026(4) 0.005(4) 0.000(3) -0.005(4)
C1 0.155(17) 0.097(13) 0.091(12) -0.024(10) -0.055(12) 0.097(13)
C2 0.149(17) 0.073(11) 0.057(9) 0.022(8) -0.031(10) -0.002(11)
C3 0.064(10) 0.17(2) 0.083(11) -0.026(12) -0.038(9) 0.013(11)
C4 0.091(11) 0.070(10) 0.068(9) 0.003(7) -0.015(8) -0.058(9)
C5 0.074(8) 0.071(9) 0.042(7) -0.014(6) -0.009(6) -0.009(7)
C6 0.041(7) 0.092(11) 0.081(10) 0.013(8) -0.008(7) 0.017(7)
C7 0.049(7) 0.073(10) 0.104(12) -0.025(9) 0.016(8) -0.015(7)
C8 0.104(12) 0.063(9) 0.059(9) 0.020(7) 0.021(8) -0.015(8)
C9 0.089(10) 0.065(9) 0.070(9) -0.019(7) 0.044(8) -0.021(8)
C10 0.069(8) 0.053(8) 0.063(8) -0.007(6) -0.018(7) -0.010(6)
C11 0.079(9) 0.033(6) 0.060(8) -0.003(6) 0.012(7) 0.004(6)
C12 0.051(8) 0.050(8) 0.109(12) 0.003(8) 0.023(8) -0.005(6)
C13 0.055(8) 0.104(12) 0.061(8) -0.034(8) 0.030(7) -0.007(8)
C14 0.057(8) 0.047(7) 0.090(10) -0.026(7) 0.011(7) -0.010(6)
C15 0.062(8) 0.050(8) 0.068(8) 0.001(6) -0.001(6) 0.017(6)
C16 0.066(8) 0.067(9) 0.063(8) 0.013(7) 0.018(7) -0.023(7)
C17 0.067(8) 0.066(8) 0.041(7) -0.012(6) 0.011(6) -0.002(7)
C18 0.052(8) 0.101(13) 0.106(13) 0.026(10) 0.021(8) 0.021(8)
Bi1A 0.0208(2) 0.0252(2) 0.0228(2) -0.00259(19) 0.00098(13) 0.00090(19)
Bi1B 0.0228(7) 0.0255(8) 0.0262(8) 0.0012(6) 0.0031(5) 0.0009(5)

_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
Si4 N2 1.738(9) . ?
Si4 C11 1.868(12) . ?
Si4 C12 1.882(13) . ?
Si4 C10 1.882(13) . ?
Si4 Bi1A 3.194(3) . ?
Si5 N3 1.747(9) . ?
Si5 C14 1.864(12) . ?
Si5 C13 1.871(12) . ?
Si5 C15 1.881(13) . ?
Si5 Bi1B 2.930(4) . ?
Si6 N3 1.737(8) . ?
Si6 C16 1.856(12) . ?
Si6 C18 1.871(14) . ?
Si6 C17 1.877(12) . ?
Si6 Bi1A 3.195(3) . ?
Si2 N1 1.732(8) . ?
Si2 C4 1.868(12) . ?
Si2 C5 1.876(13) . ?
Si2 C6 1.878(13) . ?
Si2 Bi1B 2.966(4) . ?
Si3 N2 1.741(9) . ?
Si3 C8 1.864(15) . ?
Si3 C7 1.871(14) . ?
Si3 C9 1.873(13) . ?
Si3 Bi1B 2.984(3) . ?
Si1 N1 1.748(9) . ?
Si1 C3 1.844(16) . ?
Si1 C1 1.864(16) . ?
Si1 C2 1.874(17) . ?
Si1 Bi1A 3.174(4) . ?
N1 Bi1A 2.199(8) . ?
N1 Bi1B 2.271(8) . ?
N2 Bi1A 2.213(7) . ?
N2 Bi1B 2.266(8) . ?
N3 Bi1A 2.242(8) . ?
N3 Bi1B 2.248(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N2 Si4 C11 112.7(5) . . ?
N2 Si4 C12 112.3(5) . . ?
C11 Si4 C12 105.8(6) . . ?
N2 Si4 C10 111.8(5) . . ?
C11 Si4 C10 108.7(6) . . ?
C12 Si4 C10 105.0(7) . . ?
N2 Si4 Bi1A 41.4(3) . . ?
C11 Si4 Bi1A 128.6(4) . . ?
C12 Si4 Bi1A 71.0(5) . . ?
C10 Si4 Bi1A 121.9(4) . . ?
N3 Si5 C14 112.4(5) . . ?
N3 Si5 C13 112.0(6) . . ?
C14 Si5 C13 107.4(6) . . ?
N3 Si5 C15 111.4(5) . . ?
C14 Si5 C15 106.4(7) . . ?
C13 Si5 C15 106.9(6) . . ?
N3 Si5 Bi1B 50.0(3) . . ?
C14 Si5 Bi1B 130.4(5) . . ?
C13 Si5 Bi1B 62.2(5) . . ?
C15 Si5 Bi1B 123.1(4) . . ?
N3 Si6 C16 112.7(6) . . ?
N3 Si6 C18 113.1(6) . . ?
C16 Si6 C18 104.5(7) . . ?
N3 Si6 C17 112.9(5) . . ?
C16 Si6 C17 107.0(6) . . ?
C18 Si6 C17 106.0(7) . . ?
N3 Si6 Bi1A 42.4(3) . . ?
C16 Si6 Bi1A 121.7(5) . . ?
C18 Si6 Bi1A 70.9(5) . . ?
C17 Si6 Bi1A 130.7(4) . . ?
N1 Si2 C4 111.1(5) . . ?
N1 Si2 C5 113.0(5) . . ?
C4 Si2 C5 107.3(7) . . ?
N1 Si2 C6 111.3(6) . . ?
C4 Si2 C6 106.4(7) . . ?
C5 Si2 C6 107.3(7) . . ?
N1 Si2 Bi1B 49.7(3) . . ?
C4 Si2 Bi1B 124.9(5) . . ?
C5 Si2 Bi1B 127.7(5) . . ?
C6 Si2 Bi1B 61.6(5) . . ?
N2 Si3 C8 111.9(6) . . ?
N2 Si3 C7 111.6(6) . . ?
C8 Si3 C7 108.6(7) . . ?
N2 Si3 C9 111.6(5) . . ?
C8 Si3 C9 106.6(7) . . ?
C7 Si3 C9 106.2(7) . . ?
N2 Si3 Bi1B 49.1(3) . . ?
C8 Si3 Bi1B 128.2(5) . . ?
C7 Si3 Bi1B 62.5(5) . . ?
C9 Si3 Bi1B 125.1(5) . . ?
N1 Si1 C3 113.6(8) . . ?
N1 Si1 C1 110.5(6) . . ?
C3 Si1 C1 105.4(9) . . ?
N1 Si1 C2 113.1(6) . . ?
C3 Si1 C2 106.6(9) . . ?
C1 Si1 C2 107.0(10) . . ?
N1 Si1 Bi1A 41.6(3) . . ?
C3 Si1 Bi1A 72.1(7) . . ?
C1 Si1 Bi1A 121.3(7) . . ?
C2 Si1 Bi1A 130.4(6) . . ?
Si2 N1 Si1 118.6(5) . . ?
Si2 N1 Bi1A 131.0(4) . . ?
Si1 N1 Bi1A 106.5(4) . . ?
Si2 N1 Bi1B 94.7(4) . . ?
Si1 N1 Bi1B 143.3(5) . . ?
Bi1A N1 Bi1B 51.89(18) . . ?
Si4 N2 Si3 119.6(4) . . ?
Si4 N2 Bi1A 107.3(4) . . ?
Si3 N2 Bi1A 129.8(4) . . ?
Si4 N2 Bi1B 140.2(5) . . ?
Si3 N2 Bi1B 95.4(4) . . ?
Bi1A N2 Bi1B 51.79(17) . . ?
Si6 N3 Si5 119.5(5) . . ?
Si6 N3 Bi1A 106.1(4) . . ?
Si5 N3 Bi1A 131.6(4) . . ?
Si6 N3 Bi1B 143.1(5) . . ?
Si5 N3 Bi1B 93.5(4) . . ?
Bi1A N3 Bi1B 51.66(17) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 Bi1A N2 104.3(3) . . ?
N1 Bi1A N3 103.1(3) . . ?
N2 Bi1A N3 103.8(3) . . ?
N1 Bi1A Si1 31.9(2) . . ?
N2 Bi1A Si1 103.0(2) . . ?
N3 Bi1A Si1 132.5(2) . . ?
N1 Bi1A Si4 134.0(2) . . ?
N2 Bi1A Si4 31.3(2) . . ?
N3 Bi1A Si4 100.9(2) . . ?
Si1 Bi1A Si4 121.77(9) . . ?
N1 Bi1A Si6 101.9(2) . . ?
N2 Bi1A Si6 132.8(2) . . ?
N3 Bi1A Si6 31.5(2) . . ?
Si1 Bi1A Si6 119.49(9) . . ?
Si4 Bi1A Si6 118.46(8) . . ?
N3 Bi1B N2 101.9(3) . . ?
N3 Bi1B N1 100.6(3) . . ?
N2 Bi1B N1 100.3(3) . . ?
N3 Bi1B Si5 36.5(2) . . ?
N2 Bi1B Si5 100.6(2) . . ?
N1 Bi1B Si5 135.5(2) . . ?
N3 Bi1B Si2 97.3(2) . . ?
N2 Bi1B Si2 134.9(2) . . ?
N1 Bi1B Si2 35.6(2) . . ?
Si5 Bi1B Si2 118.39(9) . . ?
N3 Bi1B Si3 136.6(2) . . ?
N2 Bi1B Si3 35.5(2) . . ?
N1 Bi1B Si3 96.6(2) . . ?
Si5 Bi1B Si3 122.36(10) . . ?
Si2 Bi1B Si3 118.89(10) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.933
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.154

#======end

data_Bithioamide
_database_code_depnum_ccdc_archive 'CCDC 236548'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Tris(N-(2-propyl)thioacetamidato)bismuth(III)
;
_chemical_name_common            Tris(N-(2-propyl)thioacetamidato)bismuth(iii)
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H30 Bi N3 S3'
_chemical_formula_sum            'C15 H30 Bi N3 S3'
_chemical_formula_weight         557.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.2620(9)
_cell_length_b                   10.7430(10)
_cell_length_c                   15.091(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 103.016(8)
_cell_angle_gamma                90.000
_cell_volume                     2252.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    33133
_cell_measurement_theta_min      5.02
_cell_measurement_theta_max      43.01

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    8.105
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  .120
_exptl_absorpt_correction_T_max  .450
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33133
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.02
_diffrn_reflns_theta_max         34.01
_reflns_number_total             9093
_reflns_number_gt                5914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9093
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.745156(14) 0.08219(2) 0.211973(13) 0.02309(8) Uani 1 1 d . . .
S1 S 0.76024(11) 0.32386(16) 0.20505(10) 0.0303(3) Uani 1 1 d . . .
S2 S 0.58069(11) 0.11059(15) 0.26162(11) 0.0277(3) Uani 1 1 d . . .
S3 S 0.85475(12) 0.10109(18) 0.37694(11) 0.0352(4) Uani 1 1 d . . .
N1 N 0.6762(4) 0.2074(5) 0.0593(3) 0.0301(11) Uani 1 1 d . . .
N2 N 0.6626(4) -0.1076(5) 0.2886(4) 0.0282(11) Uani 1 1 d . . .
N3 N 0.9348(4) 0.0819(5) 0.2391(4) 0.0344(12) Uani 1 1 d . . .
C1 C 0.7034(4) 0.3148(6) 0.0889(4) 0.0268(11) Uani 1 1 d . . .
C2 C 0.6922(5) 0.4357(6) 0.0378(5) 0.0364(15) Uani 1 1 d . . .
H2A H 0.6362 0.4309 -0.0134 0.055 Uiso 1 1 calc R . .
H2B H 0.7501 0.4518 0.0148 0.055 Uiso 1 1 calc R . .
H2C H 0.6831 0.5034 0.0785 0.055 Uiso 1 1 calc R . .
C3 C 0.6666(8) 0.0622(9) -0.0665(6) 0.063(3) Uani 1 1 d . . .
H3A H 0.7326 0.0743 -0.0735 0.094 Uiso 1 1 calc R . .
H3B H 0.6258 0.0352 -0.1245 0.094 Uiso 1 1 calc R . .
H3C H 0.6660 -0.0013 -0.0200 0.094 Uiso 1 1 calc R . .
C4 C 0.6288(6) 0.1829(8) -0.0378(5) 0.0474(19) Uani 1 1 d . . .
H4A H 0.6454 0.2517 -0.0762 0.057 Uiso 1 1 calc R . .
C5 C 0.5207(6) 0.1822(10) -0.0463(6) 0.063(2) Uani 1 1 d . . .
H5A H 0.4993 0.2659 -0.0342 0.094 Uiso 1 1 calc R . .
H5B H 0.5048 0.1235 -0.0022 0.094 Uiso 1 1 calc R . .
H5C H 0.4884 0.1566 -0.1080 0.094 Uiso 1 1 calc R . .
C6 C 0.5883(4) -0.0456(6) 0.2967(4) 0.0246(11) Uani 1 1 d . . .
C7 C 0.5060(5) -0.0914(7) 0.3366(6) 0.0405(16) Uani 1 1 d . . .
H7A H 0.5236 -0.1711 0.3674 0.061 Uiso 1 1 calc R . .
H7B H 0.4484 -0.1025 0.2877 0.061 Uiso 1 1 calc R . .
H7C H 0.4928 -0.0303 0.3804 0.061 Uiso 1 1 calc R . .
C8 C 0.7481(7) -0.2380(8) 0.4112(7) 0.065(3) Uani 1 1 d . . .
H8A H 0.7166 -0.1981 0.4551 0.098 Uiso 1 1 calc R . .
H8B H 0.8070 -0.1923 0.4089 0.098 Uiso 1 1 calc R . .
H8C H 0.7644 -0.3241 0.4298 0.098 Uiso 1 1 calc R . .
C9 C 0.6800(5) -0.2369(6) 0.3170(5) 0.0393(15) Uani 1 1 d . . .
H9A H 0.6176 -0.2762 0.3211 0.047 Uiso 1 1 calc R . .
C10 C 0.7207(7) -0.3056(8) 0.2450(7) 0.062(3) Uani 1 1 d . . .
H10A H 0.6726 -0.3063 0.1873 0.093 Uiso 1 1 calc R . .
H10B H 0.7366 -0.3913 0.2650 0.093 Uiso 1 1 calc R . .
H10C H 0.7789 -0.2631 0.2367 0.093 Uiso 1 1 calc R . .
C11 C 0.9531(4) 0.0875(6) 0.3251(4) 0.0292(12) Uani 1 1 d . . .
C12 C 1.0516(5) 0.0855(8) 0.3880(6) 0.051(2) Uani 1 1 d . . .
H12A H 1.1007 0.0971 0.3526 0.076 Uiso 1 1 calc R . .
H12B H 1.0617 0.0053 0.4197 0.076 Uiso 1 1 calc R . .
H12C H 1.0564 0.1528 0.4327 0.076 Uiso 1 1 calc R . .
C13 C 0.9895(8) 0.1743(12) 0.1144(8) 0.085(4) Uani 1 1 d . . .
H13A H 0.9887 0.2541 0.1457 0.127 Uiso 1 1 calc R . .
H13B H 0.9276 0.1615 0.0716 0.127 Uiso 1 1 calc R . .
H13C H 1.0412 0.1747 0.0812 0.127 Uiso 1 1 calc R . .
C14 C 1.0065(5) 0.0709(8) 0.1831(5) 0.048(2) Uani 1 1 d . . .
H14A H 1.0721 0.0817 0.2233 0.058 Uiso 1 1 calc R . .
C15 C 1.0007(9) -0.0563(11) 0.1409(8) 0.078(3) Uani 1 1 d . . .
H15A H 1.0096 -0.1196 0.1889 0.117 Uiso 1 1 calc R . .
H15B H 1.0513 -0.0651 0.1068 0.117 Uiso 1 1 calc R . .
H15C H 0.9376 -0.0672 0.0996 0.117 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.01989(11) 0.02474(12) 0.02412(11) 0.00037(8) 0.00386(7) 0.00210(8)
S1 0.0279(7) 0.0262(8) 0.0338(7) -0.0030(6) 0.0009(6) -0.0020(6)
S2 0.0229(6) 0.0236(7) 0.0368(8) -0.0028(5) 0.0071(6) 0.0038(5)
S3 0.0281(7) 0.0534(12) 0.0238(7) 0.0057(6) 0.0054(6) -0.0049(7)
N1 0.041(3) 0.025(3) 0.024(2) 0.0014(18) 0.006(2) -0.001(2)
N2 0.023(2) 0.022(3) 0.040(3) 0.0033(19) 0.008(2) -0.0003(18)
N3 0.020(2) 0.046(4) 0.038(3) 0.005(2) 0.009(2) 0.003(2)
C1 0.024(3) 0.022(3) 0.036(3) 0.001(2) 0.010(2) -0.001(2)
C2 0.041(4) 0.033(4) 0.037(3) 0.008(3) 0.010(3) 0.002(3)
C3 0.084(7) 0.057(6) 0.045(5) -0.017(4) 0.011(5) 0.011(5)
C4 0.071(5) 0.037(4) 0.030(3) 0.002(3) 0.004(3) -0.004(4)
C5 0.064(6) 0.065(6) 0.047(4) -0.010(4) -0.015(4) 0.005(5)
C6 0.020(2) 0.019(3) 0.032(3) -0.003(2) -0.001(2) -0.002(2)
C7 0.033(3) 0.035(4) 0.058(5) -0.007(3) 0.017(3) -0.007(3)
C8 0.067(6) 0.029(4) 0.085(7) 0.011(4) -0.015(5) -0.001(4)
C9 0.032(3) 0.023(3) 0.058(4) 0.003(3) -0.001(3) -0.002(3)
C10 0.068(5) 0.021(4) 0.092(7) -0.010(4) 0.006(5) 0.007(4)
C11 0.021(2) 0.034(3) 0.031(3) 0.009(2) 0.001(2) -0.001(2)
C12 0.021(3) 0.076(7) 0.050(4) 0.014(4) -0.002(3) 0.003(3)
C13 0.091(8) 0.105(10) 0.081(7) 0.019(7) 0.065(7) -0.015(7)
C14 0.025(3) 0.078(7) 0.045(4) -0.016(4) 0.017(3) 0.000(3)
C15 0.073(7) 0.099(9) 0.065(6) -0.020(6) 0.022(5) 0.027(6)

_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
Bi1 S1 2.6092(17) . ?
Bi1 S3 2.6324(16) . ?
Bi1 S2 2.6359(15) . ?
Bi1 N3 2.643(5) . ?
Bi1 N1 2.658(5) . ?
Bi1 N2 2.738(5) . ?
S1 C1 1.760(6) . ?
S2 C6 1.755(6) . ?
S3 C11 1.759(7) . ?
N1 C1 1.266(8) . ?
N1 C4 1.494(9) . ?
N2 C6 1.281(8) . ?
N2 C9 1.458(8) . ?
N3 C11 1.266(8) . ?
N3 C14 1.472(9) . ?
C1 C2 1.501(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.504(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.517(12) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.517(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.531(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.531(13) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.507(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.500(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.502(13) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
S1 Bi1 S3 85.66(5) . . ?
S1 Bi1 S2 89.02(5) . . ?
S3 Bi1 S2 95.69(5) . . ?
S1 Bi1 N3 85.21(13) . . ?
S3 Bi1 N3 58.96(14) . . ?
S2 Bi1 N3 154.31(14) . . ?
S1 Bi1 N1 58.62(12) . . ?
S3 Bi1 N1 143.68(12) . . ?
S2 Bi1 N1 90.49(13) . . ?
N3 Bi1 N1 107.52(17) . . ?
S1 Bi1 N2 143.64(12) . . ?
S3 Bi1 N2 83.01(12) . . ?
S2 Bi1 N2 58.08(11) . . ?
N3 Bi1 N2 117.14(16) . . ?
N1 Bi1 N2 129.25(16) . . ?
C1 S1 Bi1 87.8(2) . . ?
C6 S2 Bi1 88.7(2) . . ?
C11 S3 Bi1 86.3(2) . . ?
C1 N1 C4 122.9(6) . . ?
C1 N1 Bi1 97.5(4) . . ?
C4 N1 Bi1 139.4(4) . . ?
C6 N2 C9 123.9(6) . . ?
C6 N2 Bi1 95.6(4) . . ?
C9 N2 Bi1 140.6(4) . . ?
C11 N3 C14 125.7(6) . . ?
C11 N3 Bi1 97.3(4) . . ?
C14 N3 Bi1 136.9(5) . . ?
N1 C1 C2 128.2(6) . . ?
N1 C1 S1 116.0(5) . . ?
C2 C1 S1 115.8(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C3 108.8(6) . . ?
N1 C4 C5 108.1(6) . . ?
C3 C4 C5 113.2(8) . . ?
N1 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 126.9(6) . . ?
N2 C6 S2 117.7(5) . . ?
C7 C6 S2 115.4(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C8 108.1(6) . . ?
N2 C9 C10 108.5(7) . . ?
C8 C9 C10 113.1(7) . . ?
N2 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 126.3(6) . . ?
N3 C11 S3 117.3(5) . . ?
C12 C11 S3 116.4(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C13 108.2(7) . . ?
N3 C14 C15 109.7(7) . . ?
C13 C14 C15 113.3(9) . . ?
N3 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        34.01
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.996
_refine_diff_density_min         -4.492
_refine_diff_density_rms         0.298

#======end