# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_av303
_database_code_depnum_ccdc_archive 'CCDC 1447892'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H38 Bi Cl2 N Si, 1.5(C7 H8)'
_chemical_formula_sum            'C31.50 H50 Bi Cl2 N Si'
_chemical_formula_weight         750.70

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1770(5)
_cell_length_b                   10.7624(5)
_cell_length_c                   16.3280(7)
_cell_angle_alpha                93.750(2)
_cell_angle_beta                 101.264(2)
_cell_angle_gamma                105.923(2)
_cell_volume                     1673.16(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9448
_cell_measurement_theta_min      4.902
_cell_measurement_theta_max      65.148

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754
_exptl_absorpt_coefficient_mu    5.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1225
_exptl_absorpt_correction_T_max  0.2992
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42741
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.85
_diffrn_reflns_theta_max         32.61
_reflns_number_total             12066
_reflns_number_gt                10988
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0205P)²+0.6480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12066
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.178875(6) 0.850162(6) 0.315899(4) 0.02736(2) Uani 1 1 d . . .
Cl1 Cl 0.42698(5) 0.97981(6) 0.33351(4) 0.04916(13) Uani 1 1 d . . .
Cl2 Cl 0.11296(6) 1.05497(5) 0.33511(4) 0.04633(12) Uani 1 1 d . . .
Si1 Si 0.19746(4) 0.88576(4) 0.10766(3) 0.02006(8) Uani 1 1 d . . .
N1 N 0.12387(12) 0.79735(11) 0.18193(8) 0.0170(2) Uani 1 1 d . . .
C1 C 0.02001(13) 0.67177(13) 0.17362(9) 0.0155(2) Uani 1 1 d . . .
C2 C 0.06135(14) 0.55533(13) 0.18112(9) 0.0177(2) Uani 1 1 d . . .
C3 C -0.03740(15) 0.44133(14) 0.19041(10) 0.0209(3) Uani 1 1 d . . .
H3 H -0.0088 0.3649 0.1963 0.025 Uiso 1 1 calc R . .
C4 C -0.17497(15) 0.43392(14) 0.19153(10) 0.0210(3) Uani 1 1 d . . .
C5 C -0.21396(15) 0.54493(14) 0.17905(11) 0.0222(3) Uani 1 1 d . . .
H5 H -0.3091 0.5405 0.1769 0.027 Uiso 1 1 calc R . .
C6 C -0.12336(13) 0.66389(13) 0.16927(9) 0.0178(2) Uani 1 1 d . . .
C7 C 0.20663(15) 0.54180(15) 0.17367(12) 0.0244(3) Uani 1 1 d . . .
C8 C 0.33079(16) 0.64090(17) 0.23448(13) 0.0298(3) Uani 1 1 d . . .
H8A H 0.4179 0.6217 0.2297 0.045 Uiso 1 1 calc R . .
H8B H 0.3183 0.6354 0.2923 0.045 Uiso 1 1 calc R . .
H8C H 0.3355 0.7289 0.2203 0.045 Uiso 1 1 calc R . .
C9 C 0.21809(18) 0.55103(18) 0.08190(13) 0.0328(4) Uani 1 1 d . . .
H9A H 0.2034 0.6330 0.0654 0.049 Uiso 1 1 calc R . .
H9B H 0.1468 0.4776 0.0455 0.049 Uiso 1 1 calc R . .
H9C H 0.3114 0.5485 0.0762 0.049 Uiso 1 1 calc R . .
C10 C 0.22288(19) 0.40805(18) 0.19321(17) 0.0404(5) Uani 1 1 d . . .
H10A H 0.3163 0.4044 0.1884 0.061 Uiso 1 1 calc R . .
H10B H 0.1515 0.3393 0.1531 0.061 Uiso 1 1 calc R . .
H10C H 0.2112 0.3954 0.2505 0.061 Uiso 1 1 calc R . .
C11 C -0.28265(17) 0.30935(15) 0.20264(12) 0.0283(3) Uani 1 1 d . . .
C12 C -0.2172(3) 0.20170(19) 0.22506(19) 0.0489(6) Uani 1 1 d . . .
H12A H -0.1740 0.1795 0.1797 0.073 Uiso 1 1 calc R . .
H12B H -0.2899 0.1246 0.2324 0.073 Uiso 1 1 calc R . .
H12C H -0.1456 0.2314 0.2775 0.073 Uiso 1 1 calc R . .
C13 C -0.3934(2) 0.2630(2) 0.12049(16) 0.0482(6) Uani 1 1 d . . .
H13A H -0.3491 0.2427 0.0752 0.072 Uiso 1 1 calc R . .
H13B H -0.4369 0.3318 0.1063 0.072 Uiso 1 1 calc R . .
H13C H -0.4652 0.1848 0.1272 0.072 Uiso 1 1 calc R . .
C14 C -0.3546(2) 0.3371(2) 0.27288(16) 0.0432(5) Uani 1 1 d . . .
H14A H -0.4253 0.2573 0.2786 0.065 Uiso 1 1 calc R . .
H14B H -0.4000 0.4048 0.2590 0.065 Uiso 1 1 calc R . .
H14C H -0.2847 0.3669 0.3261 0.065 Uiso 1 1 calc R . .
C15 C -0.20079(15) 0.76916(15) 0.15401(11) 0.0225(3) Uani 1 1 d . . .
C16 C -0.32438(18) 0.71515(19) 0.07757(14) 0.0353(4) Uani 1 1 d . . .
H16A H -0.3727 0.7813 0.0653 0.053 Uiso 1 1 calc R . .
H16B H -0.3900 0.6372 0.0901 0.053 Uiso 1 1 calc R . .
H16C H -0.2892 0.6926 0.0286 0.053 Uiso 1 1 calc R . .
C17 C -0.25600(19) 0.79629(18) 0.23247(14) 0.0337(4) Uani 1 1 d . . .
H17A H -0.1767 0.8360 0.2801 0.051 Uiso 1 1 calc R . .
H17B H -0.3133 0.7143 0.2460 0.051 Uiso 1 1 calc R . .
H17C H -0.3131 0.8558 0.2214 0.051 Uiso 1 1 calc R . .
C18 C -0.11934(17) 0.90056(15) 0.13368(13) 0.0284(3) Uani 1 1 d . . .
H18A H -0.0806 0.8873 0.0845 0.043 Uiso 1 1 calc R . .
H18B H -0.0428 0.9441 0.1820 0.043 Uiso 1 1 calc R . .
H18C H -0.1823 0.9547 0.1215 0.043 Uiso 1 1 calc R . .
C19 C 0.08537(19) 0.81429(19) 0.00095(11) 0.0314(3) Uani 1 1 d . . .
H19A H -0.0018 0.7521 0.0068 0.047 Uiso 1 1 calc R . .
H19B H 0.1357 0.7694 -0.0302 0.047 Uiso 1 1 calc R . .
H19C H 0.0635 0.8840 -0.0297 0.047 Uiso 1 1 calc R . .
C20 C 0.38182(17) 0.88874(17) 0.10596(13) 0.0310(4) Uani 1 1 d . . .
H20A H 0.4427 0.9253 0.1615 0.046 Uiso 1 1 calc R . .
H20B H 0.4142 0.9427 0.0636 0.046 Uiso 1 1 calc R . .
H20C H 0.3850 0.7998 0.0919 0.046 Uiso 1 1 calc R . .
C21 C 0.21457(18) 1.06188(15) 0.13092(13) 0.0301(3) Uani 1 1 d . . .
H21A H 0.1220 1.0728 0.1307 0.045 Uiso 1 1 calc R . .
H21B H 0.2540 1.1094 0.0879 0.045 Uiso 1 1 calc R . .
H21C H 0.2767 1.0962 0.1864 0.045 Uiso 1 1 calc R . .
C22 C 0.1944(3) 0.9478(3) 0.56397(16) 0.0513(6) Uani 1 1 d . . .
H22A H 0.2907 0.9648 0.5963 0.077 Uiso 1 1 calc R . .
H22B H 0.1325 0.9509 0.6026 0.077 Uiso 1 1 calc R . .
H22C H 0.1906 1.0141 0.5259 0.077 Uiso 1 1 calc R . .
C23 C 0.1476(2) 0.8159(2) 0.51366(12) 0.0347(4) Uani 1 1 d . . .
C24 C 0.2407(2) 0.7449(2) 0.50599(13) 0.0421(5) Uani 1 1 d . . .
H24 H 0.3364 0.7793 0.5343 0.051 Uiso 1 1 calc R . .
C25 C 0.1957(3) 0.6251(3) 0.45773(16) 0.0515(6) Uani 1 1 d . . .
H25 H 0.2605 0.5772 0.4538 0.062 Uiso 1 1 calc R . .
C26 C 0.0587(3) 0.5740(2) 0.41524(16) 0.0517(6) Uani 1 1 d . . .
H26 H 0.0288 0.4919 0.3813 0.062 Uiso 1 1 calc R . .
C27 C -0.0352(3) 0.6428(2) 0.42222(17) 0.0499(5) Uani 1 1 d . . .
H27 H -0.1304 0.6079 0.3932 0.060 Uiso 1 1 calc R . .
C28 C 0.0085(2) 0.7620(2) 0.47115(15) 0.0420(5) Uani 1 1 d . . .
H28 H -0.0575 0.8082 0.4759 0.050 Uiso 1 1 calc R . .
C29 C 0.6089(7) 0.7199(7) 0.4731(6) 0.069(2) Uani 0.50 1 d P . .
H29A H 0.6389 0.7177 0.4197 0.104 Uiso 0.50 1 calc PR . .
H29B H 0.6910 0.7582 0.5193 0.104 Uiso 0.50 1 calc PR . .
H29C H 0.5440 0.7726 0.4714 0.104 Uiso 0.50 1 calc PR . .
C30 C 0.5375(4) 0.5851(5) 0.4868(3) 0.0394(9) Uani 0.50 1 d P . .
C31 C 0.5146(10) 0.5597(10) 0.5648(5) 0.0493(19) Uani 0.50 1 d P . .
H31 H 0.5468 0.6269 0.6111 0.059 Uiso 0.50 1 calc PR . .
C32 C 0.4429(8) 0.4332(10) 0.5749(4) 0.071(2) Uani 0.50 1 d P . .
H32 H 0.4262 0.4136 0.6285 0.085 Uiso 0.50 1 calc PR . .
C33 C 0.3952(7) 0.3347(8) 0.5060(7) 0.073(2) Uani 0.50 1 d P . .
H33 H 0.3458 0.2489 0.5132 0.088 Uiso 0.50 1 calc PR . .
C34 C 0.4192(6) 0.3610(6) 0.4298(4) 0.0548(14) Uani 0.50 1 d P . .
H34 H 0.3886 0.2948 0.3830 0.066 Uiso 0.50 1 calc PR . .
C35 C 0.4902(8) 0.4885(8) 0.4220(5) 0.0370(13) Uani 0.50 1 d P . .
H35 H 0.5062 0.5084 0.3683 0.044 Uiso 0.50 1 calc PR . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.1462(13) . ?
Bi1 Cl1 2.4771(5) . ?
Bi1 Cl2 2.4920(5) . ?
Bi1 C1 2.8184(14) . ?
Si1 N1 1.7468(13) . ?
Si1 C21 1.8619(17) . ?
Si1 C19 1.8696(19) . ?
Si1 C20 1.8734(17) . ?
N1 C1 1.4486(16) . ?
C1 C6 1.4255(18) . ?
C1 C2 1.4324(19) . ?
C2 C3 1.3949(19) . ?
C2 C7 1.5517(19) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(2) . ?
C4 C11 1.528(2) . ?
C5 C6 1.3969(19) . ?
C5 H5 0.9500 . ?
C6 C15 1.555(2) . ?
C7 C9 1.533(3) . ?
C7 C8 1.534(2) . ?
C7 C10 1.540(2) . ?
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 C12 1.518(3) . ?
C11 C13 1.527(3) . ?
C11 C14 1.531(3) . ?
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 C18 1.524(2) . ?
C15 C17 1.538(2) . ?
C15 C16 1.539(2) . ?
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 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.497(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.389(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.487(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.347(9) . ?
C30 C31 1.371(10) . ?
C31 C32 1.394(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.347(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

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
N1 Bi1 Cl1 99.82(3) . . ?
N1 Bi1 Cl2 103.57(3) . . ?
Cl1 Bi1 Cl2 89.86(2) . . ?
N1 Bi1 C1 30.24(4) . . ?
Cl1 Bi1 C1 124.91(3) . . ?
Cl2 Bi1 C1 116.04(3) . . ?
N1 Si1 C21 110.72(8) . . ?
N1 Si1 C19 108.10(7) . . ?
C21 Si1 C19 112.10(9) . . ?
N1 Si1 C20 115.83(7) . . ?
C21 Si1 C20 102.18(8) . . ?
C19 Si1 C20 107.89(9) . . ?
C1 N1 Si1 131.86(10) . . ?
C1 N1 Bi1 101.49(8) . . ?
Si1 N1 Bi1 126.58(6) . . ?
C6 C1 C2 118.44(11) . . ?
C6 C1 N1 120.26(12) . . ?
C2 C1 N1 120.76(11) . . ?
C6 C1 Bi1 107.00(9) . . ?
C2 C1 Bi1 106.72(9) . . ?
N1 C1 Bi1 48.26(7) . . ?
C3 C2 C1 118.82(12) . . ?
C3 C2 C7 115.86(12) . . ?
C1 C2 C7 125.18(12) . . ?
C4 C3 C2 123.36(13) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 116.56(13) . . ?
C5 C4 C11 120.09(13) . . ?
C3 C4 C11 123.32(14) . . ?
C4 C5 C6 124.52(13) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C5 C6 C1 118.05(12) . . ?
C5 C6 C15 111.82(12) . . ?
C1 C6 C15 130.13(12) . . ?
C9 C7 C8 111.39(14) . . ?
C9 C7 C10 106.29(15) . . ?
C8 C7 C10 104.68(14) . . ?
C9 C7 C2 107.78(13) . . ?
C8 C7 C2 114.09(13) . . ?
C10 C7 C2 112.37(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 109.28(18) . . ?
C12 C11 C4 112.50(14) . . ?
C13 C11 C4 108.42(15) . . ?
C12 C11 C14 108.00(17) . . ?
C13 C11 C14 108.60(17) . . ?
C4 C11 C14 109.98(14) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 106.93(14) . . ?
C18 C15 C16 105.00(14) . . ?
C17 C15 C16 109.77(14) . . ?
C18 C15 C6 118.12(12) . . ?
C17 C15 C6 108.83(13) . . ?
C16 C15 C6 107.98(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.9(2) . . ?
C24 C23 C22 121.7(2) . . ?
C28 C23 C22 120.4(2) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.7(6) . . ?
C35 C30 C29 120.2(6) . . ?
C31 C30 C29 120.0(7) . . ?
C30 C31 C32 118.7(8) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 117.7(7) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C30 C35 C34 123.3(7) . . ?
C30 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Si1 N1 C1 138.77(13) . . . . ?
C19 Si1 N1 C1 15.62(15) . . . . ?
C20 Si1 N1 C1 -105.52(13) . . . . ?
C21 Si1 N1 Bi1 -44.82(10) . . . . ?
C19 Si1 N1 Bi1 -167.97(8) . . . . ?
C20 Si1 N1 Bi1 70.88(10) . . . . ?
Cl1 Bi1 N1 C1 148.90(7) . . . . ?
Cl2 Bi1 N1 C1 -118.85(7) . . . . ?
Cl1 Bi1 N1 Si1 -28.37(8) . . . . ?
Cl2 Bi1 N1 Si1 63.88(8) . . . . ?
C1 Bi1 N1 Si1 -177.27(14) . . . . ?
Si1 N1 C1 C6 -96.78(16) . . . . ?
Bi1 N1 C1 C6 86.16(13) . . . . ?
Si1 N1 C1 C2 91.77(16) . . . . ?
Bi1 N1 C1 C2 -85.29(13) . . . . ?
Si1 N1 C1 Bi1 177.06(15) . . . . ?
N1 Bi1 C1 C6 -115.69(13) . . . . ?
Cl1 Bi1 C1 C6 -154.05(8) . . . . ?
Cl2 Bi1 C1 C6 -44.31(10) . . . . ?
N1 Bi1 C1 C2 116.59(12) . . . . ?
Cl1 Bi1 C1 C2 78.23(9) . . . . ?
Cl2 Bi1 C1 C2 -172.04(8) . . . . ?
Cl1 Bi1 C1 N1 -38.36(9) . . . . ?
Cl2 Bi1 C1 N1 71.38(8) . . . . ?
C6 C1 C2 C3 -4.9(2) . . . . ?
N1 C1 C2 C3 166.70(14) . . . . ?
Bi1 C1 C2 C3 115.75(13) . . . . ?
C6 C1 C2 C7 170.66(14) . . . . ?
N1 C1 C2 C7 -17.7(2) . . . . ?
Bi1 C1 C2 C7 -68.69(16) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C7 C2 C3 C4 -174.94(15) . . . . ?
C2 C3 C4 C5 2.9(2) . . . . ?
C2 C3 C4 C11 -179.34(16) . . . . ?
C3 C4 C5 C6 -3.0(2) . . . . ?
C11 C4 C5 C6 179.18(16) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C15 178.57(15) . . . . ?
C2 C1 C6 C5 4.8(2) . . . . ?
N1 C1 C6 C5 -166.82(14) . . . . ?
Bi1 C1 C6 C5 -115.70(13) . . . . ?
C2 C1 C6 C15 -174.52(15) . . . . ?
N1 C1 C6 C15 13.8(2) . . . . ?
Bi1 C1 C6 C15 64.96(18) . . . . ?
C3 C2 C7 C9 106.94(16) . . . . ?
C1 C2 C7 C9 -68.73(19) . . . . ?
C3 C2 C7 C8 -128.80(16) . . . . ?
C1 C2 C7 C8 55.5(2) . . . . ?
C3 C2 C7 C10 -9.8(2) . . . . ?
C1 C2 C7 C10 174.49(16) . . . . ?
C5 C4 C11 C12 -173.80(18) . . . . ?
C3 C4 C11 C12 8.5(3) . . . . ?
C5 C4 C11 C13 65.2(2) . . . . ?
C3 C4 C11 C13 -112.5(2) . . . . ?
C5 C4 C11 C14 -53.4(2) . . . . ?
C3 C4 C11 C14 128.91(19) . . . . ?
C5 C6 C15 C18 -174.19(15) . . . . ?
C1 C6 C15 C18 5.2(3) . . . . ?
C5 C6 C15 C17 63.73(17) . . . . ?
C1 C6 C15 C17 -116.90(17) . . . . ?
C5 C6 C15 C16 -55.38(18) . . . . ?
C1 C6 C15 C16 124.00(17) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C22 C23 C24 C25 -178.4(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
C22 C23 C28 C27 177.7(2) . . . . ?
C35 C30 C31 C32 0.3(11) . . . . ?
C29 C30 C31 C32 177.7(6) . . . . ?
C30 C31 C32 C33 -0.2(10) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C31 C30 C35 C34 -0.8(11) . . . . ?
C29 C30 C35 C34 -178.2(5) . . . . ?
C33 C34 C35 C30 1.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        32.61
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_av303b
_database_code_depnum_ccdc_archive 'CCDC 1447893'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H76 N2 Si2'
_chemical_formula_sum            'C42 H76 N2 Si2'
_chemical_formula_weight         665.23

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'
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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.3047(9)
_cell_length_b                   28.762(3)
_cell_length_c                   14.6355(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.693(4)
_cell_angle_gamma                90.00
_cell_volume                     4323.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6026
_cell_measurement_theta_min      5.813
_cell_measurement_theta_max      49.498

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36515
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9406
_reflns_number_gt                5337
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms (except H1) 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0586P)²+1.3796P] where P=(Fo²+2Fc²)/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         9406
_refine_ls_number_parameters     477
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Si1 Si 0.33677(8) 0.36452(2) 0.28192(5) 0.0472(2) Uani 1 1 d . . .
Si2 Si 0.86062(7) 0.04894(2) 0.19268(5) 0.0459(2) Uani 1 1 d . . .
N1 N 0.43946(18) 0.31919(6) 0.29099(12) 0.0322(4) Uani 1 1 d . . .
N2 N 0.72521(19) 0.08216(7) 0.20546(14) 0.0320(5) Uani 1 1 d . . .
C1 C 0.5212(2) 0.28631(7) 0.29019(13) 0.0267(5) Uani 1 1 d . . .
C2 C 0.6627(2) 0.29296(7) 0.31998(14) 0.0290(5) Uani 1 1 d . . .
C3 C 0.7480(2) 0.26288(7) 0.29100(15) 0.0311(5) Uani 1 1 d . . .
H3 H 0.8375 0.2691 0.3074 0.037 Uiso 1 1 calc R . .
C4 C 0.7174(2) 0.22024(7) 0.23516(14) 0.0287(5) Uani 1 1 d . . .
C5 C 0.5767(2) 0.20904(7) 0.23541(13) 0.0254(5) Uani 1 1 d . . .
H5 H 0.5506 0.1784 0.2180 0.030 Uiso 1 1 calc R . .
C6 C 0.4843(2) 0.23799(7) 0.25773(13) 0.0244(5) Uani 1 1 d . . .
C7 C 0.3635(3) 0.39389(10) 0.17266(19) 0.0678(9) Uani 1 1 d . . .
H7A H 0.4526 0.4060 0.1753 0.102 Uiso 1 1 calc R . .
H7B H 0.3016 0.4196 0.1627 0.102 Uiso 1 1 calc R . .
H7C H 0.3503 0.3716 0.1221 0.102 Uiso 1 1 calc R . .
C8 C 0.1614(3) 0.34937(12) 0.2825(2) 0.0796(10) Uani 1 1 d . . .
H8A H 0.1351 0.3302 0.2289 0.119 Uiso 1 1 calc R . .
H8B H 0.1094 0.3779 0.2805 0.119 Uiso 1 1 calc R . .
H8C H 0.1474 0.3320 0.3385 0.119 Uiso 1 1 calc R . .
C9 C 0.3634(4) 0.40580(11) 0.3796(2) 0.0885(13) Uani 1 1 d . . .
H9A H 0.3587 0.3889 0.4375 0.133 Uiso 1 1 calc R . .
H9B H 0.2962 0.4300 0.3744 0.133 Uiso 1 1 calc R . .
H9C H 0.4495 0.4202 0.3785 0.133 Uiso 1 1 calc R . .
C10 C 0.7082(2) 0.33413(8) 0.38028(15) 0.0373(6) Uani 1 1 d . . .
C11 C 0.6282(2) 0.33674(9) 0.46393(15) 0.0438(6) Uani 1 1 d . . .
H11A H 0.5357 0.3399 0.4434 0.066 Uiso 1 1 calc R . .
H11B H 0.6563 0.3637 0.5015 0.066 Uiso 1 1 calc R . .
H11C H 0.6414 0.3083 0.5003 0.066 Uiso 1 1 calc R . .
C12 C 0.6979(3) 0.37955(8) 0.32478(19) 0.0562(8) Uani 1 1 d . . .
H12A H 0.7599 0.3788 0.2774 0.084 Uiso 1 1 calc R . .
H12B H 0.7181 0.4060 0.3658 0.084 Uiso 1 1 calc R . .
H12C H 0.6093 0.3829 0.2957 0.084 Uiso 1 1 calc R . .
C13 C 0.8504(2) 0.32916(10) 0.41829(19) 0.0568(8) Uani 1 1 d . . .
H13A H 0.8626 0.2991 0.4493 0.085 Uiso 1 1 calc R . .
H13B H 0.8725 0.3543 0.4621 0.085 Uiso 1 1 calc R . .
H13C H 0.9071 0.3310 0.3678 0.085 Uiso 1 1 calc R . .
C14 C 0.7482(2) 0.23093(8) 0.13140(15) 0.0357(6) Uani 1 1 d . . .
C15 C 0.8937(2) 0.24007(10) 0.12599(18) 0.0516(7) Uani 1 1 d . . .
H15A H 0.9106 0.2467 0.0624 0.077 Uiso 1 1 calc R . .
H15B H 0.9434 0.2126 0.1476 0.077 Uiso 1 1 calc R . .
H15C H 0.9203 0.2668 0.1646 0.077 Uiso 1 1 calc R . .
C16 C 0.7098(3) 0.18992(9) 0.06743(16) 0.0464(7) Uani 1 1 d . . .
H16A H 0.6173 0.1828 0.0707 0.070 Uiso 1 1 calc R . .
H16B H 0.7621 0.1626 0.0865 0.070 Uiso 1 1 calc R . .
H16C H 0.7255 0.1982 0.0043 0.070 Uiso 1 1 calc R . .
C17 C 0.6724(3) 0.27341(9) 0.09430(17) 0.0464(7) Uani 1 1 d . . .
H17A H 0.6998 0.3008 0.1308 0.070 Uiso 1 1 calc R . .
H17B H 0.5790 0.2682 0.0981 0.070 Uiso 1 1 calc R . .
H17C H 0.6897 0.2785 0.0302 0.070 Uiso 1 1 calc R . .
C18 C 0.3406(2) 0.22380(7) 0.24575(14) 0.0295(5) Uani 1 1 d . . .
C19 C 0.3244(2) 0.17181(8) 0.22561(17) 0.0400(6) Uani 1 1 d . . .
H19A H 0.3705 0.1539 0.2751 0.060 Uiso 1 1 calc R . .
H19B H 0.3607 0.1645 0.1674 0.060 Uiso 1 1 calc R . .
H19C H 0.2318 0.1637 0.2214 0.060 Uiso 1 1 calc R . .
C20 C 0.2738(2) 0.24968(8) 0.16327(15) 0.0389(6) Uani 1 1 d . . .
H20A H 0.3136 0.2404 0.1075 0.058 Uiso 1 1 calc R . .
H20B H 0.2842 0.2833 0.1725 0.058 Uiso 1 1 calc R . .
H20C H 0.1809 0.2419 0.1571 0.058 Uiso 1 1 calc R . .
C21 C 0.2746(2) 0.23328(9) 0.33375(16) 0.0416(6) Uani 1 1 d . . .
H21A H 0.1831 0.2237 0.3253 0.062 Uiso 1 1 calc R . .
H21B H 0.2794 0.2666 0.3479 0.062 Uiso 1 1 calc R . .
H21C H 0.3189 0.2157 0.3844 0.062 Uiso 1 1 calc R . .
C22 C 0.6345(2) 0.08638(7) 0.27432(14) 0.0279(5) Uani 1 1 d . A .
C23 C 0.6571(2) 0.11797(7) 0.34789(14) 0.0296(5) Uani 1 1 d . . .
C24 C 0.5715(2) 0.11671(8) 0.41701(15) 0.0355(6) Uani 1 1 d . A .
H24 H 0.5871 0.1373 0.4675 0.043 Uiso 1 1 calc R . .
C25 C 0.4658(2) 0.08750(8) 0.41625(16) 0.0379(6) Uani 1 1 d . . .
C26 C 0.4405(2) 0.06039(8) 0.33923(17) 0.0386(6) Uani 1 1 d . A .
H26 H 0.3653 0.0412 0.3357 0.046 Uiso 1 1 calc R . .
C27 C 0.5189(2) 0.05963(7) 0.26669(15) 0.0329(5) Uani 1 1 d . . .
C28 C 0.7731(2) 0.15234(8) 0.36100(15) 0.0347(5) Uani 1 1 d . . .
C29 C 0.8052(2) 0.17925(8) 0.27366(15) 0.0323(5) Uani 1 1 d . . .
H29A H 0.8081 0.1561 0.2238 0.039 Uiso 1 1 calc R . .
H29B H 0.8945 0.1917 0.2855 0.039 Uiso 1 1 calc R . .
C30 C 0.8946(2) 0.12420(9) 0.39390(18) 0.0496(7) Uani 1 1 d . . .
H30A H 0.9681 0.1454 0.4075 0.074 Uiso 1 1 calc R . .
H30B H 0.9154 0.1024 0.3458 0.074 Uiso 1 1 calc R . .
H30C H 0.8778 0.1069 0.4494 0.074 Uiso 1 1 calc R . .
C31 C 0.7550(3) 0.18809(9) 0.43700(16) 0.0473(7) Uani 1 1 d . . .
H31A H 0.7541 0.1720 0.4960 0.071 Uiso 1 1 calc R . .
H31B H 0.6724 0.2046 0.4236 0.071 Uiso 1 1 calc R . .
H31C H 0.8270 0.2105 0.4398 0.071 Uiso 1 1 calc R . .
C32A C 0.3789(7) 0.0879(3) 0.4963(5) 0.0443(13) Uani 0.744(6) 1 d PD A 1
C33A C 0.4257(4) 0.1201(2) 0.5748(3) 0.0793(18) Uani 0.744(6) 1 d PD A 1
H33A H 0.4317 0.1519 0.5518 0.119 Uiso 0.744(6) 1 calc PR A 1
H33B H 0.5116 0.1099 0.6010 0.119 Uiso 0.744(6) 1 calc PR A 1
H33C H 0.3640 0.1191 0.6223 0.119 Uiso 0.744(6) 1 calc PR A 1
C34A C 0.3716(6) 0.03846(18) 0.5341(4) 0.085(2) Uani 0.744(6) 1 d PD A 1
H34A H 0.3127 0.0379 0.5834 0.128 Uiso 0.744(6) 1 calc PR A 1
H34B H 0.4586 0.0284 0.5583 0.128 Uiso 0.744(6) 1 calc PR A 1
H34C H 0.3388 0.0174 0.4849 0.128 Uiso 0.744(6) 1 calc PR A 1
C35A C 0.2412(4) 0.10308(19) 0.4605(4) 0.0628(14) Uani 0.744(6) 1 d PD A 1
H35A H 0.1840 0.1022 0.5108 0.094 Uiso 0.744(6) 1 calc PR A 1
H35B H 0.2076 0.0819 0.4117 0.094 Uiso 0.744(6) 1 calc PR A 1
H35C H 0.2442 0.1348 0.4363 0.094 Uiso 0.744(6) 1 calc PR A 1
C32B C 0.3641(19) 0.0799(7) 0.4868(13) 0.0443(13) Uani 0.256(6) 1 d PD A 2
C33B C 0.2589(15) 0.0429(5) 0.4681(10) 0.093(6) Uani 0.256(6) 1 d PD A 2
H33D H 0.2081 0.0400 0.5215 0.140 Uiso 0.256(6) 1 calc PR A 2
H33E H 0.3000 0.0130 0.4562 0.140 Uiso 0.256(6) 1 calc PR A 2
H33F H 0.2013 0.0519 0.4145 0.140 Uiso 0.256(6) 1 calc PR A 2
C34B C 0.2948(16) 0.1265(5) 0.4925(11) 0.078(6) Uani 0.256(6) 1 d PD A 2
H34D H 0.2191 0.1229 0.5283 0.117 Uiso 0.256(6) 1 calc PR A 2
H34E H 0.2662 0.1372 0.4306 0.117 Uiso 0.256(6) 1 calc PR A 2
H34F H 0.3548 0.1493 0.5224 0.117 Uiso 0.256(6) 1 calc PR A 2
C35B C 0.4441(13) 0.0686(6) 0.5768(8) 0.082(5) Uani 0.256(6) 1 d PD A 2
H35D H 0.5028 0.0945 0.5937 0.123 Uiso 0.256(6) 1 calc PR A 2
H35E H 0.4954 0.0404 0.5690 0.123 Uiso 0.256(6) 1 calc PR A 2
H35F H 0.3854 0.0636 0.6253 0.123 Uiso 0.256(6) 1 calc PR A 2
C36 C 0.4726(2) 0.03007(8) 0.18244(18) 0.0460(6) Uani 1 1 d . A .
C37 C 0.4909(3) 0.05412(9) 0.09056(18) 0.0582(8) Uani 1 1 d . . .
H37A H 0.5817 0.0510 0.0762 0.087 Uiso 1 1 calc R A .
H37B H 0.4689 0.0872 0.0950 0.087 Uiso 1 1 calc R . .
H37C H 0.4336 0.0396 0.0420 0.087 Uiso 1 1 calc R . .
C38 C 0.5413(3) -0.01680(8) 0.18704(19) 0.0626(8) Uani 1 1 d . . .
H38A H 0.5149 -0.0347 0.1317 0.094 Uiso 1 1 calc R A .
H38B H 0.5174 -0.0339 0.2411 0.094 Uiso 1 1 calc R . .
H38C H 0.6357 -0.0120 0.1913 0.094 Uiso 1 1 calc R . .
C39 C 0.3258(3) 0.02030(15) 0.1811(3) 0.1021(14) Uani 1 1 d . . .
H39A H 0.2971 0.0030 0.1253 0.153 Uiso 1 1 calc R A .
H39B H 0.2783 0.0498 0.1820 0.153 Uiso 1 1 calc R . .
H39C H 0.3084 0.0018 0.2350 0.153 Uiso 1 1 calc R . .
C40 C 1.0032(3) 0.08692(11) 0.1753(3) 0.0782(10) Uani 1 1 d . . .
H40A H 0.9775 0.1109 0.1298 0.117 Uiso 1 1 calc R . .
H40B H 1.0736 0.0681 0.1534 0.117 Uiso 1 1 calc R . .
H40C H 1.0334 0.1017 0.2335 0.117 Uiso 1 1 calc R . .
C41 C 0.8405(3) 0.01442(10) 0.08439(19) 0.0665(9) Uani 1 1 d . . .
H41A H 0.7717 -0.0088 0.0891 0.100 Uiso 1 1 calc R . .
H41B H 0.9226 -0.0013 0.0745 0.100 Uiso 1 1 calc R . .
H41C H 0.8167 0.0353 0.0327 0.100 Uiso 1 1 calc R . .
C42 C 0.8913(3) 0.00949(10) 0.2918(2) 0.0646(8) Uani 1 1 d . . .
H42A H 0.8434 -0.0196 0.2798 0.097 Uiso 0.67(3) 1 calc PR B 1
H42B H 0.8621 0.0243 0.3468 0.097 Uiso 0.67(3) 1 calc PR B 1
H42C H 0.9847 0.0028 0.3012 0.097 Uiso 0.67(3) 1 calc PR B 1
H42D H 0.9504 0.0244 0.3392 0.097 Uiso 0.33(3) 1 d PR B 2
H42E H 0.9315 -0.0198 0.2726 0.097 Uiso 0.33(3) 1 d PR B 2
H42F H 0.8091 0.0019 0.3185 0.097 Uiso 0.33(3) 1 d PR B 2
H1 H 0.701(3) 0.0942(9) 0.1582(18) 0.051(9) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Si1 N1 1.6775(19) . ?
Si1 C7 1.849(3) . ?
Si1 C8 1.859(3) . ?
Si1 C9 1.862(3) . ?
Si2 N2 1.714(2) . ?
Si2 C42 1.848(3) . ?
Si2 C40 1.865(3) . ?
Si2 C41 1.867(3) . ?
N1 C1 1.267(3) . ?
N2 C22 1.435(3) . ?
N2 H1 0.80(3) . ?
C1 C2 1.499(3) . ?
C1 C6 1.507(3) . ?
C2 C3 1.328(3) . ?
C2 C10 1.528(3) . ?
C3 C4 1.493(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.485(3) . ?
C4 C29 1.563(3) . ?
C4 C14 1.606(3) . ?
C5 C6 1.326(3) . ?
C5 H5 0.9500 . ?
C6 C18 1.533(3) . ?
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 C13 1.531(3) . ?
C10 C11 1.533(3) . ?
C10 C12 1.537(3) . ?
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 C17 1.526(3) . ?
C14 C15 1.531(3) . ?
C14 C16 1.537(3) . ?
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 C21 1.529(3) . ?
C18 C19 1.530(3) . ?
C18 C20 1.533(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.414(3) . ?
C22 C27 1.415(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.551(3) . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(3) . ?
C25 C32A 1.532(6) . ?
C25 C32B 1.547(18) . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C36 1.541(3) . ?
C28 C30 1.535(3) . ?
C28 C31 1.537(3) . ?
C28 C29 1.553(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32A C33A 1.524(9) . ?
C32A C34A 1.529(9) . ?
C32A C35A 1.535(8) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C32B C34B 1.524(14) . ?
C32B C33B 1.527(14) . ?
C32B C35B 1.530(15) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C38 1.522(4) . ?
C36 C39 1.537(4) . ?
C36 C37 1.537(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9847 . ?
C42 H42E 0.9897 . ?
C42 H42F 0.9864 . ?

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
N1 Si1 C7 106.62(12) . . ?
N1 Si1 C8 115.12(12) . . ?
C7 Si1 C8 108.94(15) . . ?
N1 Si1 C9 112.48(12) . . ?
C7 Si1 C9 110.48(16) . . ?
C8 Si1 C9 103.19(17) . . ?
N2 Si2 C42 110.20(12) . . ?
N2 Si2 C40 110.24(12) . . ?
C42 Si2 C40 112.38(15) . . ?
N2 Si2 C41 110.75(12) . . ?
C42 Si2 C41 109.85(14) . . ?
C40 Si2 C41 103.25(15) . . ?
C1 N1 Si1 174.16(17) . . ?
C22 N2 Si2 134.98(16) . . ?
C22 N2 H1 113.7(19) . . ?
Si2 N2 H1 110.2(19) . . ?
N1 C1 C2 122.24(19) . . ?
N1 C1 C6 122.71(19) . . ?
C2 C1 C6 115.04(18) . . ?
C3 C2 C1 118.56(19) . . ?
C3 C2 C10 120.6(2) . . ?
C1 C2 C10 120.80(19) . . ?
C2 C3 C4 126.4(2) . . ?
C2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C5 C4 C3 109.87(17) . . ?
C5 C4 C29 111.83(17) . . ?
C3 C4 C29 109.38(17) . . ?
C5 C4 C14 108.20(17) . . ?
C3 C4 C14 108.11(17) . . ?
C29 C4 C14 109.38(17) . . ?
C6 C5 C4 125.80(19) . . ?
C6 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
C5 C6 C1 119.29(18) . . ?
C5 C6 C18 120.75(18) . . ?
C1 C6 C18 119.88(18) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C13 112.15(19) . . ?
C2 C10 C11 109.85(19) . . ?
C13 C10 C11 106.0(2) . . ?
C2 C10 C12 110.42(19) . . ?
C13 C10 C12 107.1(2) . . ?
C11 C10 C12 111.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 108.6(2) . . ?
C17 C14 C16 107.4(2) . . ?
C15 C14 C16 107.7(2) . . ?
C17 C14 C4 110.78(18) . . ?
C15 C14 C4 110.61(19) . . ?
C16 C14 C4 111.58(18) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 106.72(18) . . ?
C21 C18 C20 112.01(19) . . ?
C19 C18 C20 106.75(18) . . ?
C21 C18 C6 110.39(18) . . ?
C19 C18 C6 111.77(18) . . ?
C20 C18 C6 109.15(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.68(19) . . ?
C23 C22 N2 120.84(19) . . ?
C27 C22 N2 119.45(19) . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C28 116.95(19) . . ?
C22 C23 C28 125.57(19) . . ?
C25 C24 C23 123.9(2) . . ?
C25 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C24 C25 C26 116.7(2) . . ?
C24 C25 C32A 120.1(3) . . ?
C26 C25 C32A 123.1(4) . . ?
C24 C25 C32B 131.4(8) . . ?
C26 C25 C32B 111.9(8) . . ?
C32A C25 C32B 11.3(10) . . ?
C25 C26 C27 123.5(2) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C22 118.1(2) . . ?
C26 C27 C36 117.4(2) . . ?
C22 C27 C36 124.5(2) . . ?
C30 C28 C31 105.65(19) . . ?
C30 C28 C23 107.65(18) . . ?
C31 C28 C23 112.22(19) . . ?
C30 C28 C29 107.32(19) . . ?
C31 C28 C29 108.00(18) . . ?
C23 C28 C29 115.44(17) . . ?
C28 C29 C4 121.11(18) . . ?
C28 C29 H29A 107.1 . . ?
C4 C29 H29A 107.1 . . ?
C28 C29 H29B 107.1 . . ?
C4 C29 H29B 107.1 . . ?
H29A C29 H29B 106.8 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33A C32A C34A 108.3(6) . . ?
C33A C32A C25 114.3(5) . . ?
C34A C32A C25 108.6(5) . . ?
C33A C32A C35A 108.1(5) . . ?
C34A C32A C35A 108.5(6) . . ?
C25 C32A C35A 108.9(5) . . ?
C34B C32B C33B 107.1(12) . . ?
C34B C32B C35B 111.2(13) . . ?
C33B C32B C35B 109.4(13) . . ?
C34B C32B C25 104.9(12) . . ?
C33B C32B C25 119.2(13) . . ?
C35B C32B C25 104.9(12) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C38 C36 C39 107.0(3) . . ?
C38 C36 C37 110.3(2) . . ?
C39 C36 C37 105.2(3) . . ?
C38 C36 C27 109.9(2) . . ?
C39 C36 C27 110.6(2) . . ?
C37 C36 C27 113.6(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
Si2 C42 H42D 110.0 . . ?
Si2 C42 H42E 110.5 . . ?
H42D C42 H42E 108.8 . . ?
Si2 C42 H42F 110.5 . . ?
H42D C42 H42F 108.6 . . ?
H42E C42 H42F 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Si1 N1 C1 1.8(17) . . . . ?
C8 Si1 N1 C1 122.7(17) . . . . ?
C9 Si1 N1 C1 -119.5(17) . . . . ?
C42 Si2 N2 C22 0.9(3) . . . . ?
C40 Si2 N2 C22 -123.7(2) . . . . ?
C41 Si2 N2 C22 122.7(2) . . . . ?
Si1 N1 C1 C2 80.2(17) . . . . ?
Si1 N1 C1 C6 -98.6(17) . . . . ?
N1 C1 C2 C3 -158.8(2) . . . . ?
C6 C1 C2 C3 20.2(3) . . . . ?
N1 C1 C2 C10 19.7(3) . . . . ?
C6 C1 C2 C10 -161.43(18) . . . . ?
C1 C2 C3 C4 -4.2(3) . . . . ?
C10 C2 C3 C4 177.4(2) . . . . ?
C2 C3 C4 C5 -14.3(3) . . . . ?
C2 C3 C4 C29 -137.4(2) . . . . ?
C2 C3 C4 C14 103.6(2) . . . . ?
C3 C4 C5 C6 18.0(3) . . . . ?
C29 C4 C5 C6 139.6(2) . . . . ?
C14 C4 C5 C6 -99.8(2) . . . . ?
C4 C5 C6 C1 -2.9(3) . . . . ?
C4 C5 C6 C18 173.64(18) . . . . ?
N1 C1 C6 C5 162.0(2) . . . . ?
C2 C1 C6 C5 -16.9(3) . . . . ?
N1 C1 C6 C18 -14.6(3) . . . . ?
C2 C1 C6 C18 166.54(17) . . . . ?
C3 C2 C10 C13 -13.1(3) . . . . ?
C1 C2 C10 C13 168.5(2) . . . . ?
C3 C2 C10 C11 -130.7(2) . . . . ?
C1 C2 C10 C11 50.9(3) . . . . ?
C3 C2 C10 C12 106.3(2) . . . . ?
C1 C2 C10 C12 -72.1(3) . . . . ?
C5 C4 C14 C17 62.7(2) . . . . ?
C3 C4 C14 C17 -56.2(2) . . . . ?
C29 C4 C14 C17 -175.26(18) . . . . ?
C5 C4 C14 C15 -176.81(19) . . . . ?
C3 C4 C14 C15 64.3(2) . . . . ?
C29 C4 C14 C15 -54.8(2) . . . . ?
C5 C4 C14 C16 -56.9(2) . . . . ?
C3 C4 C14 C16 -175.84(19) . . . . ?
C29 C4 C14 C16 65.1(2) . . . . ?
C5 C6 C18 C21 130.1(2) . . . . ?
C1 C6 C18 C21 -53.3(2) . . . . ?
C5 C6 C18 C19 11.5(3) . . . . ?
C1 C6 C18 C19 -171.95(18) . . . . ?
C5 C6 C18 C20 -106.3(2) . . . . ?
C1 C6 C18 C20 70.2(2) . . . . ?
Si2 N2 C22 C23 89.4(3) . . . . ?
Si2 N2 C22 C27 -92.7(3) . . . . ?
C27 C22 C23 C24 8.4(3) . . . . ?
N2 C22 C23 C24 -173.64(19) . . . . ?
C27 C22 C23 C28 -174.76(19) . . . . ?
N2 C22 C23 C28 3.2(3) . . . . ?
C22 C23 C24 C25 -1.6(3) . . . . ?
C28 C23 C24 C25 -178.6(2) . . . . ?
C23 C24 C25 C26 -4.3(3) . . . . ?
C23 C24 C25 C32A 178.7(4) . . . . ?
C23 C24 C25 C32B 177.6(10) . . . . ?
C24 C25 C26 C27 3.4(3) . . . . ?
C32A C25 C26 C27 -179.7(4) . . . . ?
C32B C25 C26 C27 -178.1(8) . . . . ?
C25 C26 C27 C22 3.3(3) . . . . ?
C25 C26 C27 C36 -175.9(2) . . . . ?
C23 C22 C27 C26 -9.3(3) . . . . ?
N2 C22 C27 C26 172.74(19) . . . . ?
C23 C22 C27 C36 169.8(2) . . . . ?
N2 C22 C27 C36 -8.1(3) . . . . ?
C24 C23 C28 C30 101.5(2) . . . . ?
C22 C23 C28 C30 -75.3(3) . . . . ?
C24 C23 C28 C31 -14.3(3) . . . . ?
C22 C23 C28 C31 168.9(2) . . . . ?
C24 C23 C28 C29 -138.7(2) . . . . ?
C22 C23 C28 C29 44.5(3) . . . . ?
C30 C28 C29 C4 -165.23(19) . . . . ?
C31 C28 C29 C4 -51.7(3) . . . . ?
C23 C28 C29 C4 74.8(2) . . . . ?
C5 C4 C29 C28 -43.6(3) . . . . ?
C3 C4 C29 C28 78.4(2) . . . . ?
C14 C4 C29 C28 -163.41(18) . . . . ?
C24 C25 C32A C33A -3.7(7) . . . . ?
C26 C25 C32A C33A 179.5(4) . . . . ?
C32B C25 C32A C33A 172(6) . . . . ?
C24 C25 C32A C34A -124.8(5) . . . . ?
C26 C25 C32A C34A 58.4(7) . . . . ?
C32B C25 C32A C34A 51(5) . . . . ?
C24 C25 C32A C35A 117.3(5) . . . . ?
C26 C25 C32A C35A -59.5(6) . . . . ?
C32B C25 C32A C35A -67(5) . . . . ?
C24 C25 C32B C34B 62.5(15) . . . . ?
C26 C25 C32B C34B -115.7(11) . . . . ?
C32A C25 C32B C34B 58(5) . . . . ?
C24 C25 C32B C33B -177.6(9) . . . . ?
C26 C25 C32B C33B 4.2(16) . . . . ?
C32A C25 C32B C33B 178(6) . . . . ?
C24 C25 C32B C35B -54.8(15) . . . . ?
C26 C25 C32B C35B 127.1(10) . . . . ?
C32A C25 C32B C35B -60(5) . . . . ?
C26 C27 C36 C38 -98.4(3) . . . . ?
C22 C27 C36 C38 82.5(3) . . . . ?
C26 C27 C36 C39 19.6(3) . . . . ?
C22 C27 C36 C39 -159.6(3) . . . . ?
C26 C27 C36 C37 137.5(2) . . . . ?
C22 C27 C36 C37 -41.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.045
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_av667
_database_code_depnum_ccdc_archive 'CCDC 1447894'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H52 Bi Cl N2 Si2'
_chemical_formula_sum            'C30 H52 Bi Cl N2 Si2'
_chemical_formula_weight         741.34

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   9.8262(2)
_cell_length_b                   15.8803(3)
_cell_length_c                   23.2517(5)
_cell_angle_alpha                102.6760(10)
_cell_angle_beta                 101.0070(10)
_cell_angle_gamma                95.8520(10)
_cell_volume                     3435.29(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      31.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.300
_shelx_estimated_absorpt_T_min   0.274
_shelx_estimated_absorpt_T_max   0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106132
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.920
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             24458
_reflns_number_gt                18241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
  
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+7.9967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24458
_refine_ls_number_parameters     689
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.38562(2) 0.12910(2) 0.25526(2) 0.02943(4) Uani 1 1 d . . . . .
Cl1 Cl 0.58786(15) 0.04852(14) 0.27548(7) 0.0820(6) Uani 1 1 d . . . . .
Si1 Si 0.31104(12) -0.06564(7) 0.13960(5) 0.0307(2) Uani 1 1 d . . . . .
Si2 Si 0.19757(13) 0.02469(7) 0.34640(5) 0.0354(3) Uani 1 1 d . . . . .
N1 N 0.2786(3) 0.03953(19) 0.17018(14) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.2919(3) 0.11207(19) 0.32893(14) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.2241(4) 0.0947(2) 0.13200(16) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.3158(4) 0.1513(2) 0.11207(17) 0.0277(8) Uani 1 1 d . . . . .
C3 C 0.2583(5) 0.2079(3) 0.0788(2) 0.0384(10) Uani 1 1 d . . . . .
H3 H 0.3192 0.2470 0.0662 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1167(5) 0.2082(3) 0.0642(2) 0.0454(11) Uani 1 1 d . . . . .
H4 H 0.0801 0.2475 0.0419 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0280(5) 0.1516(3) 0.0818(2) 0.0400(10) Uani 1 1 d . . . . .
H5 H -0.0702 0.1515 0.0708 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0779(4) 0.0939(2) 0.11553(18) 0.0309(8) Uani 1 1 d . . . . .
C7 C 0.4740(4) 0.1532(3) 0.12279(18) 0.0317(8) Uani 1 1 d . . . . .
H7 H 0.4996 0.1095 0.1465 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5183(5) 0.1271(3) 0.0622(2) 0.0441(11) Uani 1 1 d . . . . .
H8A H 0.4651 0.0703 0.0390 0.066 Uiso 1 1 calc R U . . .
H8B H 0.6187 0.1232 0.0697 0.066 Uiso 1 1 calc R U . . .
H8C H 0.4992 0.1711 0.0393 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5554(5) 0.2429(3) 0.1586(2) 0.0458(11) Uani 1 1 d . . . . .
H9A H 0.5398 0.2856 0.1341 0.069 Uiso 1 1 calc R U . . .
H9B H 0.6557 0.2391 0.1684 0.069 Uiso 1 1 calc R U . . .
H9C H 0.5226 0.2615 0.1960 0.069 Uiso 1 1 calc R U . . .
C10 C -0.0305(4) 0.0334(3) 0.1317(2) 0.0415(10) Uani 1 1 d . . . . .
H10 H 0.0194 -0.0065 0.1532 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1375(5) -0.0231(4) 0.0751(3) 0.0576(14) Uani 1 1 d . . . . .
H11A H -0.1998 0.0139 0.0579 0.086 Uiso 1 1 calc R U . . .
H11B H -0.1931 -0.0689 0.0866 0.086 Uiso 1 1 calc R U . . .
H11C H -0.0872 -0.0499 0.0450 0.086 Uiso 1 1 calc R U . . .
C12 C -0.1113(5) 0.0852(4) 0.1739(2) 0.0545(14) Uani 1 1 d . . . . .
H12A H -0.0455 0.1191 0.2108 0.082 Uiso 1 1 calc R U . . .
H12B H -0.1794 0.0448 0.1843 0.082 Uiso 1 1 calc R U . . .
H12C H -0.1607 0.1249 0.1536 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3262(4) 0.1947(2) 0.37266(16) 0.0269(8) Uani 1 1 d . . . . .
C14 C 0.2407(4) 0.2605(2) 0.36717(19) 0.0314(8) Uani 1 1 d . . . . .
C15 C 0.2727(5) 0.3389(3) 0.4118(2) 0.0384(10) Uani 1 1 d . . . . .
H15 H 0.2161 0.3834 0.4087 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3844(5) 0.3529(3) 0.4603(2) 0.0417(11) Uani 1 1 d . . . . .
H16 H 0.4033 0.4061 0.4906 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4681(5) 0.2898(3) 0.46462(19) 0.0387(10) Uani 1 1 d . . . . .
H17 H 0.5451 0.3002 0.4982 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4442(4) 0.2105(3) 0.42125(17) 0.0306(8) Uani 1 1 d . . . . .
C19 C 0.1159(5) 0.2480(3) 0.3149(2) 0.0442(11) Uani 1 1 d . . . . .
H19 H 0.1024 0.1859 0.2913 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0195(6) 0.2635(5) 0.3363(3) 0.078(2) Uani 1 1 d . . . . .
H20A H -0.0335 0.2273 0.3644 0.118 Uiso 1 1 calc R U . . .
H20B H -0.0990 0.2478 0.3014 0.118 Uiso 1 1 calc R U . . .
H20C H -0.0126 0.3252 0.3567 0.118 Uiso 1 1 calc R U . . .
C21 C 0.1424(7) 0.3056(4) 0.2725(3) 0.0705(17) Uani 1 1 d . . . . .
H21A H 0.1604 0.3670 0.2948 0.106 Uiso 1 1 calc R U . . .
H21B H 0.0599 0.2960 0.2393 0.106 Uiso 1 1 calc R U . . .
H21C H 0.2240 0.2908 0.2561 0.106 Uiso 1 1 calc R U . . .
C22 C 0.5447(5) 0.1452(3) 0.4283(2) 0.0379(10) Uani 1 1 d . . . . .
H22 H 0.5124 0.0930 0.3933 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5477(6) 0.1147(4) 0.4864(2) 0.0568(14) Uani 1 1 d . . . . .
H23A H 0.5733 0.1653 0.5212 0.085 Uiso 1 1 calc R U . . .
H23B H 0.6169 0.0748 0.4901 0.085 Uiso 1 1 calc R U . . .
H23C H 0.4548 0.0843 0.4852 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6939(5) 0.1838(3) 0.4272(2) 0.0479(12) Uani 1 1 d . . . . .
H24A H 0.6927 0.2015 0.3894 0.072 Uiso 1 1 calc R U . . .
H24B H 0.7562 0.1398 0.4302 0.072 Uiso 1 1 calc R U . . .
H24C H 0.7280 0.2348 0.4614 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1808(8) -0.1147(4) 0.0682(3) 0.097(3) Uani 1 1 d . . . . .
H25A H 0.0889 -0.1291 0.0771 0.145 Uiso 1 1 calc R U . . .
H25B H 0.2097 -0.1679 0.0469 0.145 Uiso 1 1 calc R U . . .
H25C H 0.1746 -0.0730 0.0427 0.145 Uiso 1 1 calc R U . . .
C26 C 0.4844(6) -0.0723(3) 0.1187(3) 0.0623(16) Uani 1 1 d . . . . .
H26A H 0.4933 -0.0380 0.0890 0.093 Uiso 1 1 calc R U . . .
H26B H 0.4913 -0.1333 0.1013 0.093 Uiso 1 1 calc R U . . .
H26C H 0.5596 -0.0490 0.1549 0.093 Uiso 1 1 calc R U . . .
C27 C 0.2968(8) -0.1349(4) 0.1933(3) 0.0732(19) Uani 1 1 d . . . . .
H27A H 0.3646 -0.1088 0.2314 0.110 Uiso 1 1 calc R U . . .
H27B H 0.3164 -0.1933 0.1761 0.110 Uiso 1 1 calc R U . . .
H27C H 0.2017 -0.1392 0.2007 0.110 Uiso 1 1 calc R U . . .
C28 C 0.0381(5) -0.0229(3) 0.2856(2) 0.0533(13) Uani 1 1 d . . . . .
H28A H -0.0265 0.0201 0.2843 0.080 Uiso 1 1 calc R U . . .
H28B H -0.0082 -0.0752 0.2940 0.080 Uiso 1 1 calc R U . . .
H28C H 0.0650 -0.0387 0.2466 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3077(6) -0.0625(3) 0.3580(2) 0.0543(13) Uani 1 1 d . . . . .
H29A H 0.3772 -0.0636 0.3328 0.081 Uiso 1 1 calc R U . . .
H29B H 0.2476 -0.1193 0.3467 0.081 Uiso 1 1 calc R U . . .
H29C H 0.3559 -0.0501 0.4006 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1369(6) 0.0676(4) 0.4170(2) 0.0586(15) Uani 1 1 d . . . . .
H30A H 0.2182 0.0952 0.4498 0.088 Uiso 1 1 calc R U . . .
H30B H 0.0857 0.0194 0.4280 0.088 Uiso 1 1 calc R U . . .
H30C H 0.0750 0.1108 0.4104 0.088 Uiso 1 1 calc R U . . .
Bi2 Bi 0.81053(2) 0.51456(2) 0.25001(2) 0.02145(3) Uani 1 1 d . . . . .
Cl2 Cl 1.06480(10) 0.53216(8) 0.25178(5) 0.0389(2) Uani 1 1 d . . . . .
Si3 Si 0.98045(10) 0.64301(7) 0.39383(5) 0.0254(2) Uani 1 1 d . . . . .
Si4 Si 0.81487(13) 0.66611(7) 0.15791(5) 0.0317(2) Uani 1 1 d . . . . .
N3 N 0.8301(3) 0.61107(19) 0.33506(13) 0.0216(6) Uani 1 1 d . . . . .
N4 N 0.7480(3) 0.56996(19) 0.17448(13) 0.0241(6) Uani 1 1 d . . . . .
C31 C 0.6937(4) 0.6073(2) 0.34946(15) 0.0226(7) Uani 1 1 d . . . . .
C32 C 0.6294(4) 0.5333(2) 0.36324(15) 0.0232(7) Uani 1 1 d . . . . .
C33 C 0.4944(4) 0.5320(3) 0.37451(18) 0.0334(9) Uani 1 1 d . . . . .
H33 H 0.4498 0.4816 0.3830 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4256(4) 0.6033(3) 0.3734(2) 0.0400(10) Uani 1 1 d . . . . .
H34 H 0.3337 0.6016 0.3808 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4896(4) 0.6768(3) 0.3616(2) 0.0395(10) Uani 1 1 d . . . . .
H35 H 0.4413 0.7256 0.3615 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6232(4) 0.6815(3) 0.34981(19) 0.0326(8) Uani 1 1 d . . . . .
C37 C 0.7014(4) 0.4536(2) 0.36912(17) 0.0282(8) Uani 1 1 d . . . . .
H37 H 0.7907 0.4609 0.3549 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7400(5) 0.4488(3) 0.43520(18) 0.0349(9) Uani 1 1 d . . . . .
H38A H 0.7981 0.5035 0.4596 0.052 Uiso 1 1 calc R U . . .
H38B H 0.7923 0.4000 0.4382 0.052 Uiso 1 1 calc R U . . .
H38C H 0.6542 0.4399 0.4501 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6132(5) 0.3679(3) 0.3299(2) 0.0404(10) Uani 1 1 d . . . . .
H39A H 0.5276 0.3569 0.3446 0.061 Uiso 1 1 calc R U . . .
H39B H 0.6674 0.3198 0.3322 0.061 Uiso 1 1 calc R U . . .
H39C H 0.5882 0.3722 0.2879 0.061 Uiso 1 1 calc R U . . .
C40A C 0.6934(13) 0.7701(6) 0.3448(4) 0.037(2) Uani 0.690(13) 1 d D . P A 1
H40A H 0.7915 0.7639 0.3405 0.045 Uiso 0.690(13) 1 calc R U P A 1
C41A C 0.7015(12) 0.8466(6) 0.3992(4) 0.067(3) Uani 0.690(13) 1 d D . P A 1
H41A H 0.7573 0.8350 0.4355 0.100 Uiso 0.690(13) 1 calc R U P A 1
H41B H 0.6066 0.8535 0.4050 0.100 Uiso 0.690(13) 1 calc R U P A 1
H41C H 0.7456 0.9003 0.3918 0.100 Uiso 0.690(13) 1 calc R U P A 1
C42A C 0.6179(14) 0.7926(10) 0.2889(6) 0.062(4) Uani 0.690(13) 1 d D . P A 1
H42A H 0.6185 0.7462 0.2534 0.092 Uiso 0.690(13) 1 calc R U P A 1
H42B H 0.6651 0.8479 0.2852 0.092 Uiso 0.690(13) 1 calc R U P A 1
H42C H 0.5208 0.7982 0.2917 0.092 Uiso 0.690(13) 1 calc R U P A 1
C40B C 0.680(3) 0.7540(14) 0.3238(9) 0.037(2) Uani 0.310(13) 1 d D . P A 2
H40B H 0.7465 0.7330 0.2981 0.045 Uiso 0.310(13) 1 calc R U P A 2
C41B C 0.563(3) 0.790(3) 0.2877(14) 0.062(4) Uani 0.310(13) 1 d D . P A 2
H41D H 0.5083 0.7434 0.2538 0.092 Uiso 0.310(13) 1 calc R U P A 2
H41E H 0.6039 0.8371 0.2721 0.092 Uiso 0.310(13) 1 calc R U P A 2
H41F H 0.5015 0.8133 0.3140 0.092 Uiso 0.310(13) 1 calc R U P A 2
C42B C 0.756(3) 0.8244(14) 0.3783(10) 0.067(3) Uani 0.310(13) 1 d D . P A 2
H42D H 0.7861 0.8769 0.3656 0.100 Uiso 0.310(13) 1 calc R U P A 2
H42E H 0.8384 0.8041 0.3989 0.100 Uiso 0.310(13) 1 calc R U P A 2
H42F H 0.6932 0.8381 0.4060 0.100 Uiso 0.310(13) 1 calc R U P A 2
C43 C 0.6504(4) 0.5055(2) 0.12684(16) 0.0235(7) Uani 1 1 d . . . . .
C44 C 0.5048(4) 0.5050(3) 0.12076(18) 0.0304(8) Uani 1 1 d . . . . .
C45 C 0.4129(5) 0.4471(3) 0.07195(19) 0.0371(9) Uani 1 1 d . . . . .
H45 H 0.3149 0.4481 0.0671 0.045 Uiso 1 1 calc R U . . .
C46 C 0.4609(5) 0.3884(3) 0.03067(19) 0.0413(10) Uani 1 1 d . . . . .
H46 H 0.3967 0.3497 -0.0027 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6030(5) 0.3857(3) 0.03794(19) 0.0369(9) Uani 1 1 d . . . . .
H47 H 0.6352 0.3440 0.0097 0.044 Uiso 1 1 calc R U . . .
C48 C 0.7007(4) 0.4428(2) 0.08579(17) 0.0278(8) Uani 1 1 d . . . . .
C49 C 0.4443(5) 0.5605(3) 0.1687(2) 0.0426(11) Uani 1 1 d . . . . .
H49 H 0.5208 0.6077 0.1943 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3978(5) 0.5045(4) 0.2091(2) 0.0574(15) Uani 1 1 d . . . . .
H50A H 0.3189 0.4598 0.1855 0.086 Uiso 1 1 calc R U . . .
H50B H 0.3685 0.5415 0.2428 0.086 Uiso 1 1 calc R U . . .
H50C H 0.4760 0.4764 0.2250 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3225(6) 0.6038(4) 0.1433(3) 0.0646(16) Uani 1 1 d . . . . .
H51A H 0.3529 0.6395 0.1173 0.097 Uiso 1 1 calc R U . . .
H51B H 0.2923 0.6410 0.1766 0.097 Uiso 1 1 calc R U . . .
H51C H 0.2441 0.5588 0.1196 0.097 Uiso 1 1 calc R U . . .
C52 C 0.8541(4) 0.4311(3) 0.09394(18) 0.0306(8) Uani 1 1 d . . . . .
H52 H 0.9112 0.4847 0.1228 0.037 Uiso 1 1 calc R U . . .
C53 C 0.9052(5) 0.4181(3) 0.0347(2) 0.0443(11) Uani 1 1 d . . . . .
H53A H 0.8596 0.3617 0.0078 0.066 Uiso 1 1 calc R U . . .
H53B H 1.0070 0.4194 0.0433 0.066 Uiso 1 1 calc R U . . .
H53C H 0.8815 0.4651 0.0152 0.066 Uiso 1 1 calc R U . . .
C54 C 0.8793(5) 0.3533(3) 0.1212(2) 0.0384(10) Uani 1 1 d . . . . .
H54A H 0.8450 0.3606 0.1586 0.058 Uiso 1 1 calc R U . . .
H54B H 0.9799 0.3500 0.1300 0.058 Uiso 1 1 calc R U . . .
H54C H 0.8290 0.2995 0.0924 0.058 Uiso 1 1 calc R U . . .
C55 C 1.0720(4) 0.5493(3) 0.40850(19) 0.0350(9) Uani 1 1 d . . . . .
H55A H 1.0114 0.5101 0.4234 0.052 Uiso 1 1 calc R U . . .
H55B H 1.1596 0.5716 0.4388 0.052 Uiso 1 1 calc R U . . .
H55C H 1.0930 0.5172 0.3709 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9277(5) 0.6923(3) 0.46560(19) 0.0416(10) Uani 1 1 d . . . . .
H56A H 0.9065 0.7511 0.4651 0.062 Uiso 1 1 calc R U . . .
H56B H 1.0047 0.6956 0.5001 0.062 Uiso 1 1 calc R U . . .
H56C H 0.8444 0.6560 0.4692 0.062 Uiso 1 1 calc R U . . .
C57 C 1.1081(4) 0.7253(3) 0.3782(2) 0.0376(9) Uani 1 1 d . . . . .
H57A H 1.1369 0.7002 0.3408 0.056 Uiso 1 1 calc R U . . .
H57B H 1.1905 0.7423 0.4118 0.056 Uiso 1 1 calc R U . . .
H57C H 1.0641 0.7769 0.3737 0.056 Uiso 1 1 calc R U . . .
C58 C 0.9459(6) 0.7328(3) 0.2253(2) 0.0590(15) Uani 1 1 d . . . . .
H58A H 0.9090 0.7335 0.2617 0.089 Uiso 1 1 calc R U . . .
H58B H 0.9648 0.7926 0.2209 0.089 Uiso 1 1 calc R U . . .
H58C H 1.0331 0.7074 0.2288 0.089 Uiso 1 1 calc R U . . .
C59 C 0.6693(6) 0.7278(4) 0.1351(3) 0.0596(15) Uani 1 1 d . . . . .
H59A H 0.5924 0.6876 0.1056 0.089 Uiso 1 1 calc R U . . .
H59B H 0.7041 0.7736 0.1170 0.089 Uiso 1 1 calc R U . . .
H59C H 0.6352 0.7544 0.1708 0.089 Uiso 1 1 calc R U . . .
C60 C 0.9017(5) 0.6455(3) 0.0926(2) 0.0435(11) Uani 1 1 d . . . . .
H60A H 0.9857 0.6188 0.1032 0.065 Uiso 1 1 calc R U . . .
H60B H 0.9285 0.7009 0.0827 0.065 Uiso 1 1 calc R U . . .
H60C H 0.8367 0.6060 0.0576 0.065 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N2 2.147(3) . ?
Bi1 N1 2.170(3) . ?
Bi1 Cl1 2.4967(15) . ?
Si1 N1 1.752(3) . ?
Si1 C25 1.849(6) . ?
Si1 C27 1.850(5) . ?
Si1 C26 1.865(5) . ?
Si2 N2 1.755(3) . ?
Si2 C28 1.862(5) . ?
Si2 C30 1.866(5) . ?
Si2 C29 1.876(5) . ?
N1 C1 1.449(5) . ?
N2 C13 1.436(5) . ?
C1 C6 1.412(5) . ?
C1 C2 1.419(5) . ?
C2 C3 1.401(5) . ?
C2 C7 1.523(6) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.517(6) . ?
C7 C9 1.535(6) . ?
C7 C8 1.535(6) . ?
C7 H7 1.0000 . ?
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 C12 1.532(7) . ?
C10 C11 1.550(7) . ?
C10 H10 1.0000 . ?
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 C18 1.414(6) . ?
C13 C14 1.418(6) . ?
C14 C15 1.398(6) . ?
C14 C19 1.515(6) . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(6) . ?
C19 C21 1.525(8) . ?
C19 C20 1.530(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(6) . ?
C22 C24 1.538(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Bi2 N4 2.148(3) . ?
Bi2 N3 2.182(3) . ?
Bi2 Cl2 2.4770(10) . ?
Si3 N3 1.755(3) . ?
Si3 C57 1.861(4) . ?
Si3 C56 1.872(4) . ?
Si3 C55 1.876(4) . ?
Si4 N4 1.750(3) . ?
Si4 C58 1.860(5) . ?
Si4 C60 1.864(4) . ?
Si4 C59 1.873(5) . ?
N3 C31 1.441(4) . ?
N4 C43 1.446(5) . ?
C31 C32 1.406(5) . ?
C31 C36 1.426(5) . ?
C32 C33 1.399(5) . ?
C32 C37 1.530(5) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 C40B 1.52(3) . ?
C36 C40A 1.541(12) . ?
C37 C38 1.531(5) . ?
C37 C39 1.532(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A C42A 1.502(12) . ?
C40A C41A 1.532(10) . ?
C40A H40A 1.0000 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C40B C42B 1.505(15) . ?
C40B C41B 1.528(14) . ?
C40B H40B 1.0000 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C44 1.409(5) . ?
C43 C48 1.418(5) . ?
C44 C45 1.389(6) . ?
C44 C49 1.517(6) . ?
C45 C46 1.372(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(6) . ?
C47 H47 0.9500 . ?
C48 C52 1.519(6) . ?
C49 C50 1.526(7) . ?
C49 C51 1.527(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.526(5) . ?
C52 C53 1.533(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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 Bi1 N1 112.53(12) . . ?
N2 Bi1 Cl1 98.60(10) . . ?
N1 Bi1 Cl1 96.48(9) . . ?
N1 Si1 C25 109.4(2) . . ?
N1 Si1 C27 110.0(2) . . ?
C25 Si1 C27 109.1(4) . . ?
N1 Si1 C26 115.8(2) . . ?
C25 Si1 C26 104.6(3) . . ?
C27 Si1 C26 107.7(3) . . ?
N2 Si2 C28 110.5(2) . . ?
N2 Si2 C30 108.3(2) . . ?
C28 Si2 C30 107.1(3) . . ?
N2 Si2 C29 111.7(2) . . ?
C28 Si2 C29 109.8(2) . . ?
C30 Si2 C29 109.2(3) . . ?
C1 N1 Si1 121.6(2) . . ?
C1 N1 Bi1 105.0(2) . . ?
Si1 N1 Bi1 128.09(16) . . ?
C13 N2 Si2 118.5(2) . . ?
C13 N2 Bi1 105.9(2) . . ?
Si2 N2 Bi1 135.55(17) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 N1 119.7(3) . . ?
C2 C1 N1 120.9(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 117.1(4) . . ?
C1 C2 C7 124.2(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C10 117.1(4) . . ?
C1 C6 C10 124.1(4) . . ?
C2 C7 C9 112.6(4) . . ?
C2 C7 C8 110.2(3) . . ?
C9 C7 C8 109.4(4) . . ?
C2 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 111.0(4) . . ?
C6 C10 C11 112.3(4) . . ?
C12 C10 C11 108.4(4) . . ?
C6 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.9(3) . . ?
C18 C13 N2 120.3(4) . . ?
C14 C13 N2 119.8(3) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C19 119.4(4) . . ?
C13 C14 C19 122.0(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 122.2(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 118.2(4) . . ?
C17 C18 C22 118.9(4) . . ?
C13 C18 C22 122.9(4) . . ?
C14 C19 C21 111.5(4) . . ?
C14 C19 C20 112.3(4) . . ?
C21 C19 C20 110.5(5) . . ?
C14 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.2(4) . . ?
C18 C22 C24 110.9(4) . . ?
C23 C22 C24 109.4(4) . . ?
C18 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 Bi2 N3 110.73(11) . . ?
N4 Bi2 Cl2 96.74(8) . . ?
N3 Bi2 Cl2 95.17(8) . . ?
N3 Si3 C57 111.19(17) . . ?
N3 Si3 C56 108.90(17) . . ?
C57 Si3 C56 108.7(2) . . ?
N3 Si3 C55 113.19(17) . . ?
C57 Si3 C55 108.5(2) . . ?
C56 Si3 C55 106.2(2) . . ?
N4 Si4 C58 108.83(19) . . ?
N4 Si4 C60 112.90(18) . . ?
C58 Si4 C60 108.4(3) . . ?
N4 Si4 C59 110.3(2) . . ?
C58 Si4 C59 111.3(3) . . ?
C60 Si4 C59 105.1(2) . . ?
C31 N3 Si3 119.3(2) . . ?
C31 N3 Bi2 107.2(2) . . ?
Si3 N3 Bi2 125.70(15) . . ?
C43 N4 Si4 118.2(2) . . ?
C43 N4 Bi2 109.2(2) . . ?
Si4 N4 Bi2 131.53(17) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 N3 122.0(3) . . ?
C36 C31 N3 118.4(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C37 117.1(3) . . ?
C31 C32 C37 123.4(3) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.7(4) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.4(4) . . ?
C35 C36 C40B 121.0(10) . . ?
C31 C36 C40B 119.1(10) . . ?
C35 C36 C40A 117.9(5) . . ?
C31 C36 C40A 123.3(5) . . ?
C32 C37 C38 111.0(3) . . ?
C32 C37 C39 112.7(3) . . ?
C38 C37 C39 110.4(3) . . ?
C32 C37 H37 107.5 . . ?
C38 C37 H37 107.5 . . ?
C39 C37 H37 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42A C40A C41A 108.6(6) . . ?
C42A C40A C36 109.9(9) . . ?
C41A C40A C36 115.0(7) . . ?
C42A C40A H40A 107.7 . . ?
C41A C40A H40A 107.7 . . ?
C36 C40A H40A 107.7 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C42B C40B C36 104.3(16) . . ?
C42B C40B C41B 109.0(12) . . ?
C36 C40B C41B 112(2) . . ?
C42B C40B H40B 110.4 . . ?
C36 C40B H40B 110.4 . . ?
C41B C40B H40B 110.4 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44 C43 C48 119.7(3) . . ?
C44 C43 N4 120.2(3) . . ?
C48 C43 N4 120.1(3) . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 C49 118.5(4) . . ?
C43 C44 C49 122.0(4) . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 121.7(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C43 118.2(4) . . ?
C47 C48 C52 118.8(4) . . ?
C43 C48 C52 123.0(3) . . ?
C44 C49 C50 109.3(4) . . ?
C44 C49 C51 114.0(4) . . ?
C50 C49 C51 109.8(4) . . ?
C44 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 110.3(3) . . ?
C48 C52 C53 112.9(4) . . ?
C54 C52 C53 109.1(3) . . ?
C48 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C53 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 Si1 N1 C1 -33.3(4) . . . . ?
C27 Si1 N1 C1 -153.1(4) . . . . ?
C26 Si1 N1 C1 84.6(4) . . . . ?
C25 Si1 N1 Bi1 176.5(4) . . . . ?
C27 Si1 N1 Bi1 56.7(3) . . . . ?
C26 Si1 N1 Bi1 -65.6(3) . . . . ?
C28 Si2 N2 C13 126.3(3) . . . . ?
C30 Si2 N2 C13 9.2(4) . . . . ?
C29 Si2 N2 C13 -111.2(3) . . . . ?
C28 Si2 N2 Bi1 -57.2(3) . . . . ?
C30 Si2 N2 Bi1 -174.3(3) . . . . ?
C29 Si2 N2 Bi1 65.3(3) . . . . ?
Si1 N1 C1 C6 92.5(4) . . . . ?
Bi1 N1 C1 C6 -111.4(3) . . . . ?
Si1 N1 C1 C2 -89.1(4) . . . . ?
Bi1 N1 C1 C2 67.0(4) . . . . ?
C6 C1 C2 C3 2.9(5) . . . . ?
N1 C1 C2 C3 -175.5(3) . . . . ?
C6 C1 C2 C7 -175.2(3) . . . . ?
N1 C1 C2 C7 6.4(5) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C7 C2 C3 C4 176.7(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C6 C10 -179.2(4) . . . . ?
C2 C1 C6 C5 -2.4(5) . . . . ?
N1 C1 C6 C5 176.0(3) . . . . ?
C2 C1 C6 C10 177.1(4) . . . . ?
N1 C1 C6 C10 -4.4(6) . . . . ?
C3 C2 C7 C9 61.1(5) . . . . ?
C1 C2 C7 C9 -120.8(4) . . . . ?
C3 C2 C7 C8 -61.3(5) . . . . ?
C1 C2 C7 C8 116.8(4) . . . . ?
C5 C6 C10 C12 -64.9(5) . . . . ?
C1 C6 C10 C12 115.6(4) . . . . ?
C5 C6 C10 C11 56.6(5) . . . . ?
C1 C6 C10 C11 -122.9(4) . . . . ?
Si2 N2 C13 C18 82.3(4) . . . . ?
Bi1 N2 C13 C18 -95.2(3) . . . . ?
Si2 N2 C13 C14 -97.4(4) . . . . ?
Bi1 N2 C13 C14 85.1(3) . . . . ?
C18 C13 C14 C15 -2.6(6) . . . . ?
N2 C13 C14 C15 177.1(3) . . . . ?
C18 C13 C14 C19 178.0(4) . . . . ?
N2 C13 C14 C19 -2.2(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C19 C14 C15 C16 179.5(4) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C13 -2.3(6) . . . . ?
C16 C17 C18 C22 178.0(4) . . . . ?
C14 C13 C18 C17 3.6(5) . . . . ?
N2 C13 C18 C17 -176.1(3) . . . . ?
C14 C13 C18 C22 -176.7(4) . . . . ?
N2 C13 C18 C22 3.6(5) . . . . ?
C15 C14 C19 C21 70.2(5) . . . . ?
C13 C14 C19 C21 -110.4(5) . . . . ?
C15 C14 C19 C20 -54.3(6) . . . . ?
C13 C14 C19 C20 125.0(5) . . . . ?
C17 C18 C22 C23 61.5(5) . . . . ?
C13 C18 C22 C23 -118.1(4) . . . . ?
C17 C18 C22 C24 -61.1(5) . . . . ?
C13 C18 C22 C24 119.3(4) . . . . ?
C57 Si3 N3 C31 -133.3(3) . . . . ?
C56 Si3 N3 C31 -13.5(3) . . . . ?
C55 Si3 N3 C31 104.3(3) . . . . ?
C57 Si3 N3 Bi2 81.4(2) . . . . ?
C56 Si3 N3 Bi2 -158.8(2) . . . . ?
C55 Si3 N3 Bi2 -41.0(2) . . . . ?
C58 Si4 N4 C43 -176.1(3) . . . . ?
C60 Si4 N4 C43 -55.7(3) . . . . ?
C59 Si4 N4 C43 61.5(3) . . . . ?
C58 Si4 N4 Bi2 -9.1(3) . . . . ?
C60 Si4 N4 Bi2 111.2(3) . . . . ?
C59 Si4 N4 Bi2 -131.5(3) . . . . ?
Si3 N3 C31 C32 -85.3(4) . . . . ?
Bi2 N3 C31 C32 65.8(4) . . . . ?
Si3 N3 C31 C36 94.4(4) . . . . ?
Bi2 N3 C31 C36 -114.5(3) . . . . ?
C36 C31 C32 C33 2.8(5) . . . . ?
N3 C31 C32 C33 -177.5(3) . . . . ?
C36 C31 C32 C37 -174.8(3) . . . . ?
N3 C31 C32 C37 4.9(5) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C37 C32 C33 C34 176.4(4) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C31 0.7(7) . . . . ?
C34 C35 C36 C40B 166.6(9) . . . . ?
C34 C35 C36 C40A -172.7(6) . . . . ?
C32 C31 C36 C35 -2.5(6) . . . . ?
N3 C31 C36 C35 177.8(4) . . . . ?
C32 C31 C36 C40B -168.7(9) . . . . ?
N3 C31 C36 C40B 11.5(10) . . . . ?
C32 C31 C36 C40A 170.5(5) . . . . ?
N3 C31 C36 C40A -9.3(7) . . . . ?
C33 C32 C37 C38 -69.5(4) . . . . ?
C31 C32 C37 C38 108.1(4) . . . . ?
C33 C32 C37 C39 54.8(4) . . . . ?
C31 C32 C37 C39 -127.5(4) . . . . ?
C35 C36 C40A C42A -68.5(9) . . . . ?
C31 C36 C40A C42A 118.5(7) . . . . ?
C40B C36 C40A C42A 36(4) . . . . ?
C35 C36 C40A C41A 54.3(10) . . . . ?
C31 C36 C40A C41A -118.7(8) . . . . ?
C40B C36 C40A C41A 159(5) . . . . ?
C35 C36 C40B C42B 92.1(18) . . . . ?
C31 C36 C40B C42B -102.1(15) . . . . ?
C40A C36 C40B C42B 7(3) . . . . ?
C35 C36 C40B C41B -26(2) . . . . ?
C31 C36 C40B C41B 140.1(16) . . . . ?
C40A C36 C40B C41B -111(4) . . . . ?
Si4 N4 C43 C44 -93.9(4) . . . . ?
Bi2 N4 C43 C44 96.4(3) . . . . ?
Si4 N4 C43 C48 85.7(4) . . . . ?
Bi2 N4 C43 C48 -84.0(3) . . . . ?
C48 C43 C44 C45 -4.7(5) . . . . ?
N4 C43 C44 C45 175.0(3) . . . . ?
C48 C43 C44 C49 170.1(4) . . . . ?
N4 C43 C44 C49 -10.3(6) . . . . ?
C43 C44 C45 C46 2.2(6) . . . . ?
C49 C44 C45 C46 -172.7(4) . . . . ?
C44 C45 C46 C47 0.8(7) . . . . ?
C45 C46 C47 C48 -1.4(7) . . . . ?
C46 C47 C48 C43 -1.1(6) . . . . ?
C46 C47 C48 C52 174.9(4) . . . . ?
C44 C43 C48 C47 4.1(5) . . . . ?
N4 C43 C48 C47 -175.6(3) . . . . ?
C44 C43 C48 C52 -171.7(3) . . . . ?
N4 C43 C48 C52 8.7(5) . . . . ?
C45 C44 C49 C50 76.7(5) . . . . ?
C43 C44 C49 C50 -98.1(5) . . . . ?
C45 C44 C49 C51 -46.5(6) . . . . ?
C43 C44 C49 C51 138.7(4) . . . . ?
C47 C48 C52 C54 -75.9(4) . . . . ?
C43 C48 C52 C54 99.9(4) . . . . ?
C47 C48 C52 C53 46.4(5) . . . . ?
C43 C48 C52 C53 -137.8(4) . . . . ?

_refine_diff_density_max         3.081
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.135

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_av667b
_database_code_depnum_ccdc_archive 'CCDC 1447895'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H26 Bi Cl2 N Si'
_chemical_formula_sum            'C15 H26 Bi Cl2 N Si'
_chemical_formula_weight         528.34

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   14.3834(12)
_cell_length_b                   16.6481(15)
_cell_length_c                   19.0847(17)
_cell_angle_alpha                107.659(4)
_cell_angle_beta                 102.886(4)
_cell_angle_gamma                101.754(4)
_cell_volume                     4059.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      31.36

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    9.000
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98637
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25805
_reflns_number_gt                18083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
  
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25805
_refine_ls_number_parameters     749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.40163(2) 0.53757(2) 0.24064(2) 0.02955(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52546(7) 0.68061(7) 0.27249(6) 0.0489(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40389(6) 0.56281(6) 0.37773(5) 0.0371(2) Uani 1 1 d . . . . .
Si1 Si 0.16013(7) 0.51546(6) 0.21377(6) 0.0314(2) Uani 1 1 d . . . . .
N1 N 0.27377(18) 0.58189(17) 0.21692(15) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.2811(2) 0.6593(2) 0.1974(2) 0.0360(8) Uani 1 1 d . . . . .
C2 C 0.2899(3) 0.7413(2) 0.2535(3) 0.0464(10) Uani 1 1 d . . . . .
C3 C 0.2900(3) 0.8128(3) 0.2303(3) 0.0602(13) Uani 1 1 d . . . . .
H3 H 0.2947 0.8678 0.2672 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2835(3) 0.8063(3) 0.1564(3) 0.0664(14) Uani 1 1 d . . . . .
H4 H 0.2824 0.8559 0.1419 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2784(3) 0.7266(3) 0.1027(3) 0.0647(14) Uani 1 1 d . . . . .
H5 H 0.2757 0.7233 0.0517 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2772(3) 0.6513(3) 0.1204(2) 0.0447(10) Uani 1 1 d . . . . .
C7 C 0.3006(3) 0.7527(3) 0.3375(2) 0.0491(10) Uani 1 1 d . . . . .
H7 H 0.2963 0.6941 0.3425 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4008(3) 0.8168(3) 0.3914(3) 0.0716(14) Uani 1 1 d . . . . .
H8A H 0.4547 0.7962 0.3755 0.107 Uiso 1 1 calc R U . . .
H8B H 0.4068 0.8201 0.4444 0.107 Uiso 1 1 calc R U . . .
H8C H 0.4054 0.8754 0.3888 0.107 Uiso 1 1 calc R U . . .
C9 C 0.2163(3) 0.7858(3) 0.3637(3) 0.0724(14) Uani 1 1 d . . . . .
H9A H 0.2185 0.7827 0.4145 0.109 Uiso 1 1 calc R U . . .
H9B H 0.1516 0.7486 0.3262 0.109 Uiso 1 1 calc R U . . .
H9C H 0.2255 0.8469 0.3670 0.109 Uiso 1 1 calc R U . . .
C10 C 0.2764(3) 0.5679(3) 0.0611(2) 0.0520(11) Uani 1 1 d . . . . .
H10 H 0.2643 0.5201 0.0825 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3782(3) 0.5763(3) 0.0468(3) 0.0707(15) Uani 1 1 d . . . . .
H11A H 0.3918 0.6222 0.0251 0.106 Uiso 1 1 calc R U . . .
H11B H 0.3774 0.5199 0.0104 0.106 Uiso 1 1 calc R U . . .
H11C H 0.4303 0.5921 0.0957 0.106 Uiso 1 1 calc R U . . .
C12 C 0.1940(4) 0.5389(4) -0.0158(3) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.1294 0.5350 -0.0063 0.136 Uiso 1 1 calc R U . . .
H12B H 0.1931 0.4811 -0.0498 0.136 Uiso 1 1 calc R U . . .
H12C H 0.2070 0.5820 -0.0404 0.136 Uiso 1 1 calc R U . . .
C13 C 0.1241(3) 0.5508(3) 0.3040(2) 0.0565(12) Uani 1 1 d . . . . .
H13A H 0.1790 0.5572 0.3482 0.085 Uiso 1 1 calc R U . . .
H13B H 0.0646 0.5064 0.2996 0.085 Uiso 1 1 calc R U . . .
H13C H 0.1099 0.6075 0.3115 0.085 Uiso 1 1 calc R U . . .
C14 C 0.0589(3) 0.5130(3) 0.1327(3) 0.0659(13) Uani 1 1 d . . . . .
H14A H 0.0580 0.5733 0.1386 0.099 Uiso 1 1 calc R U . . .
H14B H -0.0053 0.4794 0.1331 0.099 Uiso 1 1 calc R U . . .
H14C H 0.0707 0.4848 0.0837 0.099 Uiso 1 1 calc R U . . .
C15 C 0.1740(3) 0.4035(2) 0.1996(3) 0.0484(10) Uani 1 1 d . . . . .
H15A H 0.1982 0.3838 0.1551 0.073 Uiso 1 1 calc R U . . .
H15B H 0.1092 0.3624 0.1904 0.073 Uiso 1 1 calc R U . . .
H15C H 0.2218 0.4053 0.2459 0.073 Uiso 1 1 calc R U . . .
Bi2 Bi 0.36197(2) 0.32146(2) 0.53225(2) 0.02357(3) Uani 1 1 d . . . . .
Cl3 Cl 0.37144(6) 0.43069(5) 0.46889(5) 0.03002(18) Uani 1 1 d . . . . .
Cl4 Cl 0.37083(6) 0.48801(5) 0.65986(5) 0.0354(2) Uani 1 1 d . . . . .
Si2 Si 0.13011(6) 0.25748(7) 0.38961(6) 0.0326(2) Uani 1 1 d . . . . .
N2 N 0.20701(17) 0.25812(17) 0.47538(15) 0.0272(6) Uani 1 1 d . . . . .
C16 C 0.1714(2) 0.2025(2) 0.5154(2) 0.0329(8) Uani 1 1 d . . . . .
C17 C 0.1264(2) 0.2358(3) 0.5725(2) 0.0401(10) Uani 1 1 d . . . . .
C18 C 0.0880(3) 0.1787(3) 0.6062(2) 0.0608(14) Uani 1 1 d . . . . .
H18 H 0.0558 0.1988 0.6436 0.073 Uiso 1 1 calc R U . . .
C19 C 0.0953(4) 0.0936(4) 0.5867(3) 0.0737(16) Uani 1 1 d . . . . .
H19 H 0.0687 0.0562 0.6110 0.088 Uiso 1 1 calc R U . . .
C20 C 0.1410(3) 0.0631(3) 0.5324(3) 0.0635(13) Uani 1 1 d . . . . .
H20 H 0.1466 0.0050 0.5201 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1798(3) 0.1164(3) 0.4943(2) 0.0444(10) Uani 1 1 d . . . . .
C22 C 0.1163(3) 0.3269(3) 0.5956(2) 0.0477(11) Uani 1 1 d . . . . .
H22 H 0.1594 0.3611 0.5737 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0083(3) 0.3276(3) 0.5631(3) 0.0688(14) Uani 1 1 d . . . . .
H23A H -0.0132 0.3004 0.5067 0.103 Uiso 1 1 calc R U . . .
H23B H 0.0053 0.3886 0.5785 0.103 Uiso 1 1 calc R U . . .
H23C H -0.0357 0.2943 0.5836 0.103 Uiso 1 1 calc R U . . .
C24 C 0.1518(3) 0.3756(3) 0.6845(2) 0.0664(14) Uani 1 1 d . . . . .
H24A H 0.1044 0.3490 0.7068 0.100 Uiso 1 1 calc R U . . .
H24B H 0.1554 0.4379 0.6967 0.100 Uiso 1 1 calc R U . . .
H24C H 0.2178 0.3705 0.7062 0.100 Uiso 1 1 calc R U . . .
C25 C 0.2285(3) 0.0779(3) 0.4351(3) 0.0543(11) Uani 1 1 d . . . . .
H25 H 0.2521 0.1250 0.4153 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3198(3) 0.0539(3) 0.4693(3) 0.0815(17) Uani 1 1 d . . . . .
H26A H 0.3641 0.1040 0.5152 0.122 Uiso 1 1 calc R U . . .
H26B H 0.3552 0.0392 0.4310 0.122 Uiso 1 1 calc R U . . .
H26C H 0.2991 0.0030 0.4838 0.122 Uiso 1 1 calc R U . . .
C27 C 0.1541(3) -0.0006(3) 0.3650(3) 0.0709(14) Uani 1 1 d . . . . .
H27A H 0.1297 -0.0489 0.3817 0.106 Uiso 1 1 calc R U . . .
H27B H 0.1875 -0.0206 0.3263 0.106 Uiso 1 1 calc R U . . .
H27C H 0.0978 0.0178 0.3424 0.106 Uiso 1 1 calc R U . . .
C28 C 0.0082(2) 0.1715(3) 0.3620(2) 0.0493(11) Uani 1 1 d . . . . .
H28A H 0.0175 0.1128 0.3442 0.074 Uiso 1 1 calc R U . . .
H28B H -0.0404 0.1777 0.3204 0.074 Uiso 1 1 calc R U . . .
H28C H -0.0162 0.1791 0.4069 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1094(3) 0.3677(3) 0.4029(2) 0.0497(10) Uani 1 1 d . . . . .
H29A H 0.0882 0.3874 0.4490 0.075 Uiso 1 1 calc R U . . .
H29B H 0.0576 0.3632 0.3575 0.075 Uiso 1 1 calc R U . . .
H29C H 0.1716 0.4103 0.4091 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1868(3) 0.2293(3) 0.3103(2) 0.0441(10) Uani 1 1 d . . . . .
H30A H 0.2463 0.2775 0.3211 0.066 Uiso 1 1 calc R U . . .
H30B H 0.1385 0.2205 0.2614 0.066 Uiso 1 1 calc R U . . .
H30C H 0.2054 0.1750 0.3065 0.066 Uiso 1 1 calc R U . . .
Bi3 Bi 0.46376(2) 0.62804(2) 0.63618(2) 0.02454(3) Uani 1 1 d . . . . .
Cl5 Cl 0.60106(6) 0.67455(5) 0.75680(5) 0.03391(19) Uani 1 1 d . . . . .
Cl6 Cl 0.44236(6) 0.24132(6) 0.43009(5) 0.0370(2) Uani 1 1 d . . . . .
Si3 Si 0.27461(6) 0.70749(7) 0.62342(5) 0.0329(2) Uani 1 1 d . . . . .
N3 N 0.38608(17) 0.71412(17) 0.68869(15) 0.0267(6) Uani 1 1 d . . . . .
C31 C 0.4189(2) 0.7710(2) 0.76897(18) 0.0263(7) Uani 1 1 d . . . . .
C32 C 0.3864(2) 0.7409(2) 0.82445(19) 0.0303(8) Uani 1 1 d . . . . .
C33 C 0.4162(2) 0.7986(2) 0.90062(19) 0.0366(8) Uani 1 1 d . . . . .
H33 H 0.3946 0.7788 0.9377 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4765(3) 0.8843(2) 0.9241(2) 0.0419(9) Uani 1 1 d . . . . .
H34 H 0.4951 0.9229 0.9764 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5091(2) 0.9128(2) 0.8713(2) 0.0394(9) Uani 1 1 d . . . . .
H35 H 0.5517 0.9711 0.8878 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4812(2) 0.8578(2) 0.79292(19) 0.0317(8) Uani 1 1 d . . . . .
C37 C 0.3227(2) 0.6477(2) 0.8056(2) 0.0354(8) Uani 1 1 d . . . . .
H37 H 0.3036 0.6160 0.7485 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2261(3) 0.6471(3) 0.8277(2) 0.0562(12) Uani 1 1 d . . . . .
H38A H 0.2427 0.6765 0.8837 0.084 Uiso 1 1 calc R U . . .
H38B H 0.1853 0.5860 0.8120 0.084 Uiso 1 1 calc R U . . .
H38C H 0.1887 0.6782 0.8014 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3830(3) 0.5986(3) 0.8448(2) 0.0497(10) Uani 1 1 d . . . . .
H39A H 0.4440 0.6001 0.8297 0.075 Uiso 1 1 calc R U . . .
H39B H 0.3430 0.5373 0.8287 0.075 Uiso 1 1 calc R U . . .
H39C H 0.4006 0.6272 0.9010 0.075 Uiso 1 1 calc R U . . .
C40 C 0.5225(2) 0.8956(2) 0.7397(2) 0.0373(9) Uani 1 1 d . . . . .
H40 H 0.4922 0.8509 0.6860 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4966(3) 0.9806(3) 0.7400(3) 0.0552(11) Uani 1 1 d . . . . .
H41A H 0.4245 0.9705 0.7301 0.083 Uiso 1 1 calc R U . . .
H41B H 0.5168 0.9981 0.6998 0.083 Uiso 1 1 calc R U . . .
H41C H 0.5319 1.0276 0.7905 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6364(2) 0.9129(3) 0.7607(2) 0.0471(10) Uani 1 1 d . . . . .
H42A H 0.6681 0.9575 0.8128 0.071 Uiso 1 1 calc R U . . .
H42B H 0.6609 0.9340 0.7236 0.071 Uiso 1 1 calc R U . . .
H42C H 0.6526 0.8581 0.7590 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1624(3) 0.6556(5) 0.6429(3) 0.110(3) Uani 1 1 d . . . . .
H43A H 0.1574 0.5934 0.6334 0.165 Uiso 1 1 calc R U . . .
H43B H 0.1032 0.6600 0.6087 0.165 Uiso 1 1 calc R U . . .
H43C H 0.1668 0.6858 0.6968 0.165 Uiso 1 1 calc R U . . .
C44 C 0.2727(3) 0.6408(3) 0.5258(2) 0.0657(14) Uani 1 1 d . . . . .
H44A H 0.3306 0.6693 0.5138 0.099 Uiso 1 1 calc R U . . .
H44B H 0.2114 0.6360 0.4878 0.099 Uiso 1 1 calc R U . . .
H44C H 0.2751 0.5818 0.5240 0.099 Uiso 1 1 calc R U . . .
C45 C 0.2680(4) 0.8177(3) 0.6224(3) 0.0853(17) Uani 1 1 d . . . . .
H45A H 0.2645 0.8536 0.6725 0.128 Uiso 1 1 calc R U . . .
H45B H 0.2084 0.8105 0.5816 0.128 Uiso 1 1 calc R U . . .
H45C H 0.3276 0.8468 0.6127 0.128 Uiso 1 1 calc R U . . .
Bi4 Bi 0.67637(2) 0.78966(2) 0.95533(2) 0.03341(4) Uani 1 1 d . . . . .
Cl7 Cl 0.82197(7) 0.82058(6) 0.91177(5) 0.0433(2) Uani 1 1 d . . . . .
Cl8 Cl 0.66496(8) 0.63233(6) 0.94055(6) 0.0508(3) Uani 1 1 d . . . . .
Si4 Si 0.69934(7) 0.82711(8) 1.14168(6) 0.0456(3) Uani 1 1 d . . . . .
N4 N 0.75898(18) 0.84521(19) 1.07465(15) 0.0328(7) Uani 1 1 d . . . . .
C46 C 0.8611(2) 0.8993(2) 1.09757(18) 0.0308(8) Uani 1 1 d . . . . .
C47 C 0.8794(3) 0.9887(2) 1.1049(2) 0.0385(9) Uani 1 1 d . . . . .
C48 C 0.9777(3) 1.0399(3) 1.1264(2) 0.0486(10) Uani 1 1 d . . . . .
H48 H 0.9910 1.1000 1.1313 0.058 Uiso 1 1 calc R U . . .
C49 C 1.0565(3) 1.0052(3) 1.1409(2) 0.0501(11) Uani 1 1 d . . . . .
H49 H 1.1233 1.0413 1.1557 0.060 Uiso 1 1 calc R U . . .
C50 C 1.0375(3) 0.9183(3) 1.1335(2) 0.0414(9) Uani 1 1 d . . . . .
H50 H 1.0919 0.8949 1.1439 0.050 Uiso 1 1 calc R U . . .
C51 C 0.9410(2) 0.8638(2) 1.11145(19) 0.0342(8) Uani 1 1 d . . . . .
C52 C 0.7970(3) 1.0313(2) 1.0887(2) 0.0474(10) Uani 1 1 d . . . . .
H52 H 0.7327 0.9880 1.0812 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7877(3) 1.0505(3) 1.0151(3) 0.0670(13) Uani 1 1 d . . . . .
H53A H 0.8506 1.0911 1.0198 0.100 Uiso 1 1 calc R U . . .
H53B H 0.7338 1.0775 1.0068 0.100 Uiso 1 1 calc R U . . .
H53C H 0.7728 0.9954 0.9714 0.100 Uiso 1 1 calc R U . . .
C54 C 0.8101(4) 1.1152(3) 1.1569(3) 0.0762(15) Uani 1 1 d . . . . .
H54A H 0.8149 1.1015 1.2038 0.114 Uiso 1 1 calc R U . . .
H54B H 0.7526 1.1374 1.1459 0.114 Uiso 1 1 calc R U . . .
H54C H 0.8711 1.1601 1.1645 0.114 Uiso 1 1 calc R U . . .
C55 C 0.9259(3) 0.7678(2) 1.1026(2) 0.0403(9) Uani 1 1 d . . . . .
H55 H 0.8526 0.7386 1.0869 0.048 Uiso 1 1 calc R U . . .
C56 C 0.9662(3) 0.7190(3) 1.0405(3) 0.0568(11) Uani 1 1 d . . . . .
H56A H 1.0391 0.7423 1.0572 0.085 Uiso 1 1 calc R U . . .
H56B H 0.9383 0.7274 0.9924 0.085 Uiso 1 1 calc R U . . .
H56C H 0.9473 0.6560 1.0319 0.085 Uiso 1 1 calc R U . . .
C57 C 0.9739(3) 0.7595(3) 1.1787(2) 0.0605(12) Uani 1 1 d . . . . .
H57A H 0.9554 0.6974 1.1732 0.091 Uiso 1 1 calc R U . . .
H57B H 0.9505 0.7936 1.2192 0.091 Uiso 1 1 calc R U . . .
H57C H 1.0465 0.7823 1.1927 0.091 Uiso 1 1 calc R U . . .
C58 C 0.7517(3) 0.9238(4) 1.2326(2) 0.0849(19) Uani 1 1 d . . . . .
H58A H 0.8247 0.9392 1.2483 0.127 Uiso 1 1 calc R U . . .
H58B H 0.7277 0.9099 1.2729 0.127 Uiso 1 1 calc R U . . .
H58C H 0.7306 0.9737 1.2249 0.127 Uiso 1 1 calc R U . . .
C59 C 0.7087(4) 0.7265(4) 1.1612(3) 0.0900(19) Uani 1 1 d . . . . .
H59A H 0.6816 0.6754 1.1126 0.135 Uiso 1 1 calc R U . . .
H59B H 0.6708 0.7184 1.1965 0.135 Uiso 1 1 calc R U . . .
H59C H 0.7789 0.7324 1.1848 0.135 Uiso 1 1 calc R U . . .
C60 C 0.5646(3) 0.8129(3) 1.0981(2) 0.0671(14) Uani 1 1 d . . . . .
H60A H 0.5574 0.8642 1.0848 0.101 Uiso 1 1 calc R U . . .
H60B H 0.5287 0.8075 1.1353 0.101 Uiso 1 1 calc R U . . .
H60C H 0.5368 0.7595 1.0514 0.101 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1 2.125(3) . ?
Bi1 Cl1 2.4746(9) . ?
Bi1 Cl2 2.5124(9) . ?
Si1 N1 1.754(3) . ?
Si1 C14 1.856(4) . ?
Si1 C15 1.859(4) . ?
Si1 C13 1.867(4) . ?
N1 C1 1.436(4) . ?
C1 C2 1.417(5) . ?
C1 C6 1.422(5) . ?
C2 C3 1.389(6) . ?
C2 C7 1.525(6) . ?
C3 C4 1.362(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.497(6) . ?
C7 C8 1.523(5) . ?
C7 C9 1.548(5) . ?
C7 H7 1.0000 . ?
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 C12 1.534(6) . ?
C10 C11 1.536(6) . ?
C10 H10 1.0000 . ?
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 . ?
Bi2 N2 2.128(2) . ?
Bi2 Cl3 2.4687(8) . ?
Bi2 Cl6 2.6409(8) . ?
Bi2 Cl4 3.0423(9) . ?
Cl4 Bi3 2.6580(8) . ?
Si2 N2 1.755(3) . ?
Si2 C30 1.857(3) . ?
Si2 C29 1.870(4) . ?
Si2 C28 1.872(3) . ?
N2 C16 1.454(4) . ?
C16 C21 1.404(5) . ?
C16 C17 1.416(5) . ?
C17 C18 1.392(5) . ?
C17 C22 1.493(6) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.510(6) . ?
C22 C23 1.542(6) . ?
C22 C24 1.551(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(6) . ?
C25 C27 1.540(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Bi3 N3 2.142(2) . ?
Bi3 Cl5 2.4631(8) . ?
Bi3 Cl6 3.0638(9) 2_666 ?
Bi3 Si3 3.2522(10) . ?
Cl6 Bi3 3.0639(9) 2_666 ?
Si3 N3 1.757(3) . ?
Si3 C43 1.839(4) . ?
Si3 C44 1.847(4) . ?
Si3 C45 1.861(5) . ?
N3 C31 1.443(4) . ?
C31 C36 1.411(4) . ?
C31 C32 1.427(4) . ?
C32 C33 1.388(4) . ?
C32 C37 1.520(5) . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(5) . ?
C35 H35 0.9500 . ?
C36 C40 1.512(5) . ?
C37 C39 1.532(5) . ?
C37 C38 1.540(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.534(5) . ?
C40 C42 1.540(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Bi4 N4 2.126(3) . ?
Bi4 Cl7 2.4369(9) . ?
Bi4 Cl8 2.5145(11) . ?
Si4 N4 1.755(3) . ?
Si4 C58 1.843(5) . ?
Si4 C59 1.847(5) . ?
Si4 C60 1.865(4) . ?
N4 C46 1.448(4) . ?
C46 C51 1.405(5) . ?
C46 C47 1.415(5) . ?
C47 C48 1.390(5) . ?
C47 C52 1.521(5) . ?
C48 C49 1.386(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(5) . ?
C50 H50 0.9500 . ?
C51 C55 1.521(5) . ?
C52 C53 1.516(6) . ?
C52 C54 1.536(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.521(5) . ?
C55 C57 1.523(5) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
N1 Bi1 Cl1 95.99(7) . . ?
N1 Bi1 Cl2 92.50(7) . . ?
Cl1 Bi1 Cl2 94.90(3) . . ?
N1 Si1 C14 109.25(16) . . ?
N1 Si1 C15 107.05(15) . . ?
C14 Si1 C15 111.1(2) . . ?
N1 Si1 C13 114.92(15) . . ?
C14 Si1 C13 108.2(2) . . ?
C15 Si1 C13 106.3(2) . . ?
C1 N1 Si1 122.6(2) . . ?
C1 N1 Bi1 119.66(19) . . ?
Si1 N1 Bi1 117.48(14) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 N1 120.5(3) . . ?
C6 C1 N1 118.5(3) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 120.0(4) . . ?
C1 C2 C7 121.8(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 116.7(4) . . ?
C5 C6 C10 120.5(4) . . ?
C1 C6 C10 122.7(3) . . ?
C8 C7 C2 111.6(3) . . ?
C8 C7 C9 108.8(4) . . ?
C2 C7 C9 111.6(4) . . ?
C8 C7 H7 108.2 . . ?
C2 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.7(4) . . ?
C6 C10 C11 110.8(3) . . ?
C12 C10 C11 109.7(4) . . ?
C6 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 Bi2 Cl3 94.48(7) . . ?
N2 Bi2 Cl6 101.95(7) . . ?
Cl3 Bi2 Cl6 84.24(3) . . ?
N2 Bi2 Cl4 104.60(7) . . ?
Cl3 Bi2 Cl4 77.51(3) . . ?
Cl6 Bi2 Cl4 148.71(2) . . ?
Bi3 Cl4 Bi2 109.22(3) . . ?
N2 Si2 C30 110.90(15) . . ?
N2 Si2 C29 110.96(16) . . ?
C30 Si2 C29 108.28(19) . . ?
N2 Si2 C28 107.89(16) . . ?
C30 Si2 C28 108.73(17) . . ?
C29 Si2 C28 110.06(18) . . ?
C16 N2 Si2 121.64(19) . . ?
C16 N2 Bi2 107.99(19) . . ?
Si2 N2 Bi2 130.04(13) . . ?
C21 C16 C17 122.2(3) . . ?
C21 C16 N2 118.8(3) . . ?
C17 C16 N2 119.0(3) . . ?
C18 C17 C16 117.2(4) . . ?
C18 C17 C22 119.6(4) . . ?
C16 C17 C22 123.2(3) . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 117.3(4) . . ?
C16 C21 C25 124.6(3) . . ?
C20 C21 C25 118.2(4) . . ?
C17 C22 C23 112.1(3) . . ?
C17 C22 C24 112.5(4) . . ?
C23 C22 C24 108.9(3) . . ?
C17 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.8(4) . . ?
C21 C25 C27 112.2(3) . . ?
C26 C25 C27 111.3(4) . . ?
C21 C25 H25 106.7 . . ?
C26 C25 H25 106.7 . . ?
C27 C25 H25 106.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 Bi3 Cl5 93.19(7) . . ?
N3 Bi3 Cl4 96.16(7) . . ?
Cl5 Bi3 Cl4 92.16(3) . . ?
N3 Bi3 Cl6 92.51(7) . 2_666 ?
Cl5 Bi3 Cl6 97.67(3) . 2_666 ?
Cl4 Bi3 Cl6 166.51(2) . 2_666 ?
N3 Bi3 Si3 29.91(7) . . ?
Cl5 Bi3 Si3 123.10(3) . . ?
Cl4 Bi3 Si3 94.25(3) . . ?
Cl6 Bi3 Si3 88.12(2) 2_666 . ?
Bi2 Cl6 Bi3 109.25(3) . 2_666 ?
N3 Si3 C43 113.20(18) . . ?
N3 Si3 C44 107.36(16) . . ?
C43 Si3 C44 108.7(3) . . ?
N3 Si3 C45 112.08(18) . . ?
C43 Si3 C45 108.0(3) . . ?
C44 Si3 C45 107.2(2) . . ?
N3 Si3 Bi3 37.42(8) . . ?
C43 Si3 Bi3 120.6(2) . . ?
C44 Si3 Bi3 70.41(14) . . ?
C45 Si3 Bi3 129.60(16) . . ?
C31 N3 Si3 122.5(2) . . ?
C31 N3 Bi3 124.84(19) . . ?
Si3 N3 Bi3 112.67(13) . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 N3 120.1(3) . . ?
C32 C31 N3 120.4(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C37 117.4(3) . . ?
C31 C32 C37 123.7(3) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.7(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C40 117.3(3) . . ?
C31 C36 C40 123.9(3) . . ?
C32 C37 C39 110.4(3) . . ?
C32 C37 C38 111.8(3) . . ?
C39 C37 C38 111.2(3) . . ?
C32 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 112.5(3) . . ?
C36 C40 C42 111.0(3) . . ?
C41 C40 C42 109.6(3) . . ?
C36 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 Bi4 Cl7 94.58(7) . . ?
N4 Bi4 Cl8 95.89(8) . . ?
Cl7 Bi4 Cl8 97.86(3) . . ?
N4 Si4 C58 109.26(18) . . ?
N4 Si4 C59 113.60(18) . . ?
C58 Si4 C59 109.7(3) . . ?
N4 Si4 C60 106.33(17) . . ?
C58 Si4 C60 110.3(2) . . ?
C59 Si4 C60 107.6(2) . . ?
C46 N4 Si4 122.6(2) . . ?
C46 N4 Bi4 118.59(19) . . ?
Si4 N4 Bi4 118.76(13) . . ?
C51 C46 C47 120.3(3) . . ?
C51 C46 N4 120.9(3) . . ?
C47 C46 N4 118.8(3) . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 C52 118.2(3) . . ?
C46 C47 C52 123.5(3) . . ?
C49 C48 C47 121.4(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C46 118.8(3) . . ?
C50 C51 C55 118.5(3) . . ?
C46 C51 C55 122.7(3) . . ?
C53 C52 C47 112.1(3) . . ?
C53 C52 C54 110.4(4) . . ?
C47 C52 C54 112.2(3) . . ?
C53 C52 H52 107.3 . . ?
C47 C52 H52 107.3 . . ?
C54 C52 H52 107.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C51 112.2(3) . . ?
C56 C55 C57 109.6(3) . . ?
C51 C55 C57 111.2(3) . . ?
C56 C55 H55 107.9 . . ?
C51 C55 H55 107.9 . . ?
C57 C55 H55 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 Si1 N1 C1 34.8(3) . . . . ?
C15 Si1 N1 C1 155.2(3) . . . . ?
C13 Si1 N1 C1 -87.0(3) . . . . ?
C14 Si1 N1 Bi1 -139.4(2) . . . . ?
C15 Si1 N1 Bi1 -19.0(2) . . . . ?
C13 Si1 N1 Bi1 98.7(2) . . . . ?
Si1 N1 C1 C2 85.0(3) . . . . ?
Bi1 N1 C1 C2 -100.9(3) . . . . ?
Si1 N1 C1 C6 -93.7(4) . . . . ?
Bi1 N1 C1 C6 80.5(3) . . . . ?
C6 C1 C2 C3 3.0(5) . . . . ?
N1 C1 C2 C3 -175.7(3) . . . . ?
C6 C1 C2 C7 -176.2(3) . . . . ?
N1 C1 C2 C7 5.1(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C7 C2 C3 C4 178.1(4) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C4 C5 C6 C10 -177.2(4) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
N1 C1 C6 C5 176.2(3) . . . . ?
C2 C1 C6 C10 174.8(3) . . . . ?
N1 C1 C6 C10 -6.5(5) . . . . ?
C3 C2 C7 C8 -63.2(5) . . . . ?
C1 C2 C7 C8 116.0(4) . . . . ?
C3 C2 C7 C9 58.8(5) . . . . ?
C1 C2 C7 C9 -122.0(4) . . . . ?
C5 C6 C10 C12 -52.1(5) . . . . ?
C1 C6 C10 C12 130.7(4) . . . . ?
C5 C6 C10 C11 71.9(5) . . . . ?
C1 C6 C10 C11 -105.3(4) . . . . ?
C30 Si2 N2 C16 -122.6(3) . . . . ?
C29 Si2 N2 C16 117.0(3) . . . . ?
C28 Si2 N2 C16 -3.6(3) . . . . ?
C30 Si2 N2 Bi2 50.0(2) . . . . ?
C29 Si2 N2 Bi2 -70.4(2) . . . . ?
C28 Si2 N2 Bi2 168.9(2) . . . . ?
Si2 N2 C16 C21 87.7(4) . . . . ?
Bi2 N2 C16 C21 -86.3(3) . . . . ?
Si2 N2 C16 C17 -90.2(3) . . . . ?
Bi2 N2 C16 C17 95.7(3) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
N2 C16 C17 C18 176.3(3) . . . . ?
C21 C16 C17 C22 -179.8(3) . . . . ?
N2 C16 C17 C22 -1.8(5) . . . . ?
C16 C17 C18 C19 1.7(6) . . . . ?
C22 C17 C18 C19 179.9(4) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C17 C16 C21 C20 0.2(5) . . . . ?
N2 C16 C21 C20 -177.7(3) . . . . ?
C17 C16 C21 C25 -178.8(3) . . . . ?
N2 C16 C21 C25 3.3(5) . . . . ?
C19 C20 C21 C16 1.2(6) . . . . ?
C19 C20 C21 C25 -179.8(4) . . . . ?
C18 C17 C22 C23 -72.7(5) . . . . ?
C16 C17 C22 C23 105.4(4) . . . . ?
C18 C17 C22 C24 50.5(4) . . . . ?
C16 C17 C22 C24 -131.4(3) . . . . ?
C16 C21 C25 C26 116.8(4) . . . . ?
C20 C21 C25 C26 -62.2(5) . . . . ?
C16 C21 C25 C27 -116.5(4) . . . . ?
C20 C21 C25 C27 64.5(5) . . . . ?
C43 Si3 N3 C31 -68.5(4) . . . . ?
C44 Si3 N3 C31 171.5(3) . . . . ?
C45 Si3 N3 C31 54.0(3) . . . . ?
Bi3 Si3 N3 C31 -179.0(3) . . . . ?
C43 Si3 N3 Bi3 110.5(3) . . . . ?
C44 Si3 N3 Bi3 -9.5(2) . . . . ?
C45 Si3 N3 Bi3 -127.0(2) . . . . ?
Si3 N3 C31 C36 -91.0(3) . . . . ?
Bi3 N3 C31 C36 90.1(3) . . . . ?
Si3 N3 C31 C32 87.2(3) . . . . ?
Bi3 N3 C31 C32 -91.7(3) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
N3 C31 C32 C33 -177.4(3) . . . . ?
C36 C31 C32 C37 -177.5(3) . . . . ?
N3 C31 C32 C37 4.3(5) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C37 C32 C33 C34 178.2(3) . . . . ?
C32 C33 C34 C35 -1.0(6) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C34 C35 C36 C40 -179.3(3) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
N3 C31 C36 C35 177.8(3) . . . . ?
C32 C31 C36 C40 178.0(3) . . . . ?
N3 C31 C36 C40 -3.8(5) . . . . ?
C33 C32 C37 C39 -66.5(4) . . . . ?
C31 C32 C37 C39 111.8(4) . . . . ?
C33 C32 C37 C38 57.8(4) . . . . ?
C31 C32 C37 C38 -123.9(4) . . . . ?
C35 C36 C40 C41 -56.9(4) . . . . ?
C31 C36 C40 C41 124.6(4) . . . . ?
C35 C36 C40 C42 66.3(4) . . . . ?
C31 C36 C40 C42 -112.2(4) . . . . ?
C58 Si4 N4 C46 29.9(4) . . . . ?
C59 Si4 N4 C46 -93.0(3) . . . . ?
C60 Si4 N4 C46 148.9(3) . . . . ?
C58 Si4 N4 Bi4 -147.7(2) . . . . ?
C59 Si4 N4 Bi4 89.4(3) . . . . ?
C60 Si4 N4 Bi4 -28.7(3) . . . . ?
Si4 N4 C46 C51 84.9(3) . . . . ?
Bi4 N4 C46 C51 -97.5(3) . . . . ?
Si4 N4 C46 C47 -95.9(3) . . . . ?
Bi4 N4 C46 C47 81.7(3) . . . . ?
C51 C46 C47 C48 -0.3(5) . . . . ?
N4 C46 C47 C48 -179.6(3) . . . . ?
C51 C46 C47 C52 178.2(3) . . . . ?
N4 C46 C47 C52 -1.0(5) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C52 C47 C48 C49 -179.0(4) . . . . ?
C47 C48 C49 C50 0.3(6) . . . . ?
C48 C49 C50 C51 0.5(6) . . . . ?
C49 C50 C51 C46 -1.1(5) . . . . ?
C49 C50 C51 C55 178.4(3) . . . . ?
C47 C46 C51 C50 1.0(5) . . . . ?
N4 C46 C51 C50 -179.8(3) . . . . ?
C47 C46 C51 C55 -178.4(3) . . . . ?
N4 C46 C51 C55 0.8(5) . . . . ?
C48 C47 C52 C53 69.9(4) . . . . ?
C46 C47 C52 C53 -108.7(4) . . . . ?
C48 C47 C52 C54 -55.0(5) . . . . ?
C46 C47 C52 C54 126.4(4) . . . . ?
C50 C51 C55 C56 -61.7(4) . . . . ?
C46 C51 C55 C56 117.8(4) . . . . ?
C50 C51 C55 C57 61.5(4) . . . . ?
C46 C51 C55 C57 -119.0(4) . . . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.144

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_av_mt11
_database_code_depnum_ccdc_archive 'CCDC 1447896'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H76 N2 Si2'
_chemical_formula_sum            'C42 H76 N2 Si2'
_chemical_formula_weight         665.23

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'
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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9

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

_cell_length_a                   12.1974(3)
_cell_length_b                   16.2449(4)
_cell_length_c                   21.8846(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.390(2)
_cell_angle_gamma                90.00
_cell_volume                     4289.93(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6796
_cell_measurement_theta_min      5.305
_cell_measurement_theta_max      48.918

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29914
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         29.82
_reflns_number_total             11665
_reflns_number_gt                8667
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms (except H1) 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.0694P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_number_reflns         11665
_refine_ls_number_parameters     442
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Si1 Si 0.59857(4) 0.39295(3) 1.02148(3) 0.02862(13) Uani 1 1 d . . .
Si2 Si -0.20093(5) 0.35541(4) 0.75149(3) 0.03406(15) Uani 1 1 d . . .
N1 N 0.48701(13) 0.35558(10) 0.97499(7) 0.0265(4) Uani 1 1 d . . .
N2 N -0.06401(13) 0.38415(10) 0.77296(8) 0.0225(3) Uani 1 1 d . . .
C1 C 0.39929(15) 0.33198(11) 0.94119(8) 0.0202(4) Uani 1 1 d . . .
C2 C 0.32261(15) 0.38903(10) 0.90086(8) 0.0183(4) Uani 1 1 d . . .
C3 C 0.21597(15) 0.36815(11) 0.88706(8) 0.0182(4) Uani 1 1 d . . .
H3 H 0.1691 0.4042 0.8608 0.022 Uiso 1 1 calc R . .
C4 C 0.16442(15) 0.29259(10) 0.90963(8) 0.0182(4) Uani 1 1 d . . .
C5 C 0.25210(16) 0.22949(11) 0.92863(8) 0.0212(4) Uani 1 1 d . . .
H5 H 0.2284 0.1742 0.9324 0.025 Uiso 1 1 calc R . .
C6 C 0.36031(16) 0.24413(11) 0.94072(9) 0.0229(4) Uani 1 1 d . . .
C7 C 0.5847(2) 0.36529(16) 1.10273(10) 0.0443(6) Uani 1 1 d . . .
H7A H 0.5089 0.3767 1.1103 0.066 Uiso 1 1 calc R . .
H7B H 0.6370 0.3980 1.1312 0.066 Uiso 1 1 calc R . .
H7C H 0.6009 0.3066 1.1095 0.066 Uiso 1 1 calc R . .
C8 C 0.72635(19) 0.34932(18) 0.99679(12) 0.0484(6) Uani 1 1 d . . .
H8A H 0.7235 0.2891 0.9985 0.073 Uiso 1 1 calc R . .
H8B H 0.7915 0.3691 1.0244 0.073 Uiso 1 1 calc R . .
H8C H 0.7313 0.3668 0.9544 0.073 Uiso 1 1 calc R . .
C9 C 0.6213(2) 0.50732(15) 1.02312(12) 0.0481(6) Uani 1 1 d . . .
H9A H 0.6281 0.5268 0.9814 0.072 Uiso 1 1 calc R . .
H9B H 0.6894 0.5202 1.0511 0.072 Uiso 1 1 calc R . .
H9C H 0.5583 0.5346 1.0377 0.072 Uiso 1 1 calc R . .
C10 C 0.36577(16) 0.47164(11) 0.87979(8) 0.0232(4) Uani 1 1 d . . .
C11 C 0.47814(18) 0.46007(13) 0.85709(10) 0.0329(5) Uani 1 1 d . . .
H11A H 0.5031 0.5129 0.8425 0.049 Uiso 1 1 calc R . .
H11B H 0.4703 0.4201 0.8232 0.049 Uiso 1 1 calc R . .
H11C H 0.5326 0.4398 0.8911 0.049 Uiso 1 1 calc R . .
C12 C 0.3725(2) 0.53350(13) 0.93260(10) 0.0361(5) Uani 1 1 d . . .
H12A H 0.4157 0.5098 0.9697 0.054 Uiso 1 1 calc R . .
H12B H 0.2976 0.5465 0.9409 0.054 Uiso 1 1 calc R . .
H12C H 0.4086 0.5839 0.9211 0.054 Uiso 1 1 calc R . .
C13 C 0.28630(18) 0.50785(12) 0.82555(9) 0.0308(5) Uani 1 1 d . . .
H13A H 0.2157 0.5217 0.8394 0.046 Uiso 1 1 calc R . .
H13B H 0.2735 0.4673 0.7921 0.046 Uiso 1 1 calc R . .
H13C H 0.3190 0.5577 0.8105 0.046 Uiso 1 1 calc R . .
C14 C 0.10767(16) 0.31696(12) 0.96947(9) 0.0244(4) Uani 1 1 d . . .
C15 C 0.02981(18) 0.39089(13) 0.95544(10) 0.0343(5) Uani 1 1 d . . .
H15A H -0.0046 0.4040 0.9920 0.051 Uiso 1 1 calc R . .
H15B H -0.0280 0.3774 0.9209 0.051 Uiso 1 1 calc R . .
H15C H 0.0722 0.4385 0.9444 0.051 Uiso 1 1 calc R . .
C16 C 0.0422(2) 0.24500(14) 0.99081(11) 0.0408(6) Uani 1 1 d . . .
H16A H 0.0140 0.2601 1.0290 0.061 Uiso 1 1 calc R . .
H16B H 0.0907 0.1969 0.9984 0.061 Uiso 1 1 calc R . .
H16C H -0.0201 0.2318 0.9587 0.061 Uiso 1 1 calc R . .
C17 C 0.19672(19) 0.34218(15) 1.02302(9) 0.0383(5) Uani 1 1 d . . .
H17A H 0.2405 0.3877 1.0099 0.057 Uiso 1 1 calc R . .
H17B H 0.2454 0.2952 1.0352 0.057 Uiso 1 1 calc R . .
H17C H 0.1612 0.3597 1.0582 0.057 Uiso 1 1 calc R . .
C18 C 0.44264(19) 0.17314(13) 0.95645(12) 0.0369(5) Uani 1 1 d . . .
C19 C 0.3891(2) 0.08942(14) 0.93694(16) 0.0562(8) Uani 1 1 d . . .
H19A H 0.3559 0.0918 0.8934 0.084 Uiso 1 1 calc R . .
H19B H 0.3315 0.0770 0.9625 0.084 Uiso 1 1 calc R . .
H19C H 0.4458 0.0463 0.9425 0.084 Uiso 1 1 calc R . .
C20 C 0.4841(2) 0.17005(17) 1.02582(13) 0.0590(8) Uani 1 1 d . . .
H20A H 0.5336 0.1228 1.0350 0.089 Uiso 1 1 calc R . .
H20B H 0.4207 0.1645 1.0484 0.089 Uiso 1 1 calc R . .
H20C H 0.5243 0.2209 1.0385 0.089 Uiso 1 1 calc R . .
C21 C 0.5409(2) 0.18344(16) 0.92036(13) 0.0493(7) Uani 1 1 d . . .
H21A H 0.5135 0.1859 0.8760 0.074 Uiso 1 1 calc R . .
H21B H 0.5913 0.1365 0.9288 0.074 Uiso 1 1 calc R . .
H21C H 0.5806 0.2344 0.9333 0.074 Uiso 1 1 calc R . .
C22 C 0.03368(14) 0.38491(11) 0.74328(8) 0.0185(4) Uani 1 1 d . . .
C23 C 0.11039(15) 0.31827(11) 0.75221(8) 0.0181(4) Uani 1 1 d . . .
C24 C 0.20224(15) 0.32064(11) 0.72079(8) 0.0210(4) Uani 1 1 d . . .
H24 H 0.2539 0.2766 0.7270 0.025 Uiso 1 1 calc R . .
C25 C 0.22221(15) 0.38352(11) 0.68119(8) 0.0205(4) Uani 1 1 d . . .
C26 C 0.14820(15) 0.44868(11) 0.67555(8) 0.0219(4) Uani 1 1 d . . .
H26 H 0.1602 0.4927 0.6487 0.026 Uiso 1 1 calc R . .
C27 C 0.05747(15) 0.45329(11) 0.70694(8) 0.0205(4) Uani 1 1 d . . .
C28 C 0.09657(15) 0.24041(11) 0.79204(8) 0.0207(4) Uani 1 1 d . . .
C29 C 0.07297(15) 0.25647(11) 0.85913(8) 0.0203(4) Uani 1 1 d . . .
H29A H 0.0490 0.2035 0.8752 0.024 Uiso 1 1 calc R . .
H29B H 0.0086 0.2941 0.8561 0.024 Uiso 1 1 calc R . .
C30 C -0.00272(18) 0.19069(12) 0.75899(9) 0.0309(5) Uani 1 1 d . . .
H30A H 0.0081 0.1802 0.7162 0.046 Uiso 1 1 calc R . .
H30B H -0.0711 0.2222 0.7594 0.046 Uiso 1 1 calc R . .
H30C H -0.0081 0.1382 0.7804 0.046 Uiso 1 1 calc R . .
C31 C 0.19636(17) 0.18222(11) 0.79447(9) 0.0276(4) Uani 1 1 d . . .
H31A H 0.1864 0.1352 0.8212 0.041 Uiso 1 1 calc R . .
H31B H 0.2642 0.2118 0.8110 0.041 Uiso 1 1 calc R . .
H31C H 0.2021 0.1625 0.7527 0.041 Uiso 1 1 calc R . .
C32 C 0.32346(16) 0.38513(13) 0.64680(9) 0.0284(4) Uani 1 1 d . . .
C33 C 0.4011(2) 0.31288(17) 0.66459(15) 0.0593(8) Uani 1 1 d . . .
H33A H 0.3619 0.2612 0.6532 0.089 Uiso 1 1 calc R . .
H33B H 0.4257 0.3137 0.7093 0.089 Uiso 1 1 calc R . .
H33C H 0.4655 0.3172 0.6428 0.089 Uiso 1 1 calc R . .
C34 C 0.3904(2) 0.46437(15) 0.66323(13) 0.0468(6) Uani 1 1 d . . .
H34A H 0.4134 0.4669 0.7080 0.070 Uiso 1 1 calc R . .
H34B H 0.3442 0.5123 0.6499 0.070 Uiso 1 1 calc R . .
H34C H 0.4561 0.4644 0.6423 0.070 Uiso 1 1 calc R . .
C35 C 0.2858(2) 0.38462(19) 0.57738(11) 0.0535(7) Uani 1 1 d . . .
H35A H 0.3507 0.3867 0.5558 0.080 Uiso 1 1 calc R . .
H35B H 0.2386 0.4326 0.5658 0.080 Uiso 1 1 calc R . .
H35C H 0.2437 0.3342 0.5658 0.080 Uiso 1 1 calc R . .
C36 C -0.00954(17) 0.53532(12) 0.70060(10) 0.0312(5) Uani 1 1 d . . .
C37 C 0.0605(3) 0.60528(15) 0.67899(19) 0.0754(11) Uani 1 1 d . . .
H37A H 0.0213 0.6577 0.6807 0.113 Uiso 1 1 calc R . .
H37B H 0.0730 0.5947 0.6365 0.113 Uiso 1 1 calc R . .
H37C H 0.1320 0.6080 0.7060 0.113 Uiso 1 1 calc R . .
C38 C -0.1114(2) 0.52569(18) 0.65195(12) 0.0562(7) Uani 1 1 d . . .
H38A H -0.1591 0.4823 0.6647 0.084 Uiso 1 1 calc R . .
H38B H -0.0882 0.5108 0.6124 0.084 Uiso 1 1 calc R . .
H38C H -0.1523 0.5778 0.6475 0.084 Uiso 1 1 calc R . .
C39 C -0.04234(19) 0.56568(13) 0.76155(11) 0.0387(5) Uani 1 1 d . . .
H39A H -0.0681 0.6228 0.7568 0.058 Uiso 1 1 calc R . .
H39B H 0.0220 0.5627 0.7940 0.058 Uiso 1 1 calc R . .
H39C H -0.1019 0.5310 0.7729 0.058 Uiso 1 1 calc R . .
C40 C -0.2193(2) 0.31081(18) 0.67224(12) 0.0530(7) Uani 1 1 d . . .
H40A H -0.2804 0.3389 0.6464 0.079 Uiso 1 1 calc R . .
H40B H -0.2362 0.2520 0.6743 0.079 Uiso 1 1 calc R . .
H40C H -0.1509 0.3181 0.6543 0.079 Uiso 1 1 calc R . .
C41 C -0.2969(2) 0.44426(18) 0.75567(17) 0.0623(8) Uani 1 1 d . . .
H41A H -0.2818 0.4695 0.7967 0.093 Uiso 1 1 calc R . .
H41B H -0.3737 0.4248 0.7483 0.093 Uiso 1 1 calc R . .
H41C H -0.2855 0.4850 0.7242 0.093 Uiso 1 1 calc R . .
C42 C -0.2450(2) 0.28163(17) 0.80951(13) 0.0551(7) Uani 1 1 d . . .
H42A H -0.2065 0.2290 0.8072 0.083 Uiso 1 1 calc R . .
H42B H -0.3252 0.2727 0.8005 0.083 Uiso 1 1 calc R . .
H42C H -0.2263 0.3047 0.8511 0.083 Uiso 1 1 calc R . .
H1 H -0.053(2) 0.4080(16) 0.8041(12) 0.044(8) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Si1 N1 1.6885(17) . ?
Si1 C8 1.863(2) . ?
Si1 C7 1.866(2) . ?
Si1 C9 1.878(2) . ?
Si2 N2 1.7317(18) . ?
Si2 C40 1.863(3) . ?
Si2 C41 1.869(3) . ?
Si2 C42 1.881(3) . ?
N1 C1 1.268(2) . ?
N2 C22 1.438(2) . ?
N2 H1 0.78(3) . ?
C1 C6 1.504(3) . ?
C1 C2 1.507(2) . ?
C2 C3 1.336(2) . ?
C2 C10 1.537(3) . ?
C3 C4 1.495(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.496(3) . ?
C4 C29 1.565(3) . ?
C4 C14 1.617(2) . ?
C5 C6 1.329(3) . ?
C5 H5 0.9500 . ?
C6 C18 1.535(3) . ?
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 C12 1.525(3) . ?
C10 C13 1.536(3) . ?
C10 C11 1.536(3) . ?
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 C16 1.527(3) . ?
C14 C17 1.533(3) . ?
C14 C15 1.534(3) . ?
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 C20 1.529(4) . ?
C18 C21 1.538(3) . ?
C18 C19 1.542(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.421(2) . ?
C22 C23 1.426(2) . ?
C23 C24 1.398(3) . ?
C23 C28 1.559(2) . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 C32 1.537(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C36 1.559(3) . ?
C28 C31 1.536(3) . ?
C28 C30 1.545(3) . ?
C28 C29 1.559(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.522(3) . ?
C32 C33 1.522(3) . ?
C32 C34 1.538(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.521(3) . ?
C36 C39 1.529(3) . ?
C36 C37 1.537(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
N1 Si1 C8 108.86(10) . . ?
N1 Si1 C7 108.09(10) . . ?
C8 Si1 C7 112.39(12) . . ?
N1 Si1 C9 118.11(10) . . ?
C8 Si1 C9 104.74(13) . . ?
C7 Si1 C9 104.70(12) . . ?
N2 Si2 C40 109.72(11) . . ?
N2 Si2 C41 111.39(11) . . ?
C40 Si2 C41 110.79(14) . . ?
N2 Si2 C42 110.38(11) . . ?
C40 Si2 C42 111.93(13) . . ?
C41 Si2 C42 102.49(14) . . ?
C1 N1 Si1 175.83(16) . . ?
C22 N2 Si2 135.21(14) . . ?
C22 N2 H1 110(2) . . ?
Si2 N2 H1 113.8(19) . . ?
N1 C1 C6 122.00(17) . . ?
N1 C1 C2 123.67(17) . . ?
C6 C1 C2 114.26(15) . . ?
C3 C2 C1 118.48(16) . . ?
C3 C2 C10 121.27(16) . . ?
C1 C2 C10 120.14(16) . . ?
C2 C3 C4 125.20(16) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C3 C4 C5 109.65(15) . . ?
C3 C4 C29 111.41(14) . . ?
C5 C4 C29 110.25(14) . . ?
C3 C4 C14 108.47(14) . . ?
C5 C4 C14 108.41(14) . . ?
C29 C4 C14 108.57(14) . . ?
C6 C5 C4 125.56(16) . . ?
C6 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C5 C6 C1 118.35(16) . . ?
C5 C6 C18 120.56(17) . . ?
C1 C6 C18 121.04(17) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C13 106.96(16) . . ?
C12 C10 C11 111.94(17) . . ?
C13 C10 C11 106.82(16) . . ?
C12 C10 C2 109.33(16) . . ?
C13 C10 C2 111.17(15) . . ?
C11 C10 C2 110.55(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C17 108.33(18) . . ?
C16 C14 C15 108.95(17) . . ?
C17 C14 C15 107.02(17) . . ?
C16 C14 C4 111.40(15) . . ?
C17 C14 C4 110.19(16) . . ?
C15 C14 C4 110.81(15) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C6 110.97(19) . . ?
C20 C18 C21 110.1(2) . . ?
C6 C18 C21 109.67(18) . . ?
C20 C18 C19 108.1(2) . . ?
C6 C18 C19 111.33(18) . . ?
C21 C18 C19 106.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.14(16) . . ?
C27 C22 N2 120.66(16) . . ?
C23 C22 N2 120.14(16) . . ?
C24 C23 C22 117.95(16) . . ?
C24 C23 C28 117.20(16) . . ?
C22 C23 C28 124.77(15) . . ?
C25 C24 C23 123.73(16) . . ?
C25 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C24 C25 C26 116.61(16) . . ?
C24 C25 C32 123.13(16) . . ?
C26 C25 C32 120.20(16) . . ?
C25 C26 C27 123.63(17) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C22 118.55(16) . . ?
C26 C27 C36 116.61(16) . . ?
C22 C27 C36 124.82(16) . . ?
C31 C28 C30 104.93(15) . . ?
C31 C28 C29 108.94(15) . . ?
C30 C28 C29 106.77(15) . . ?
C31 C28 C23 111.64(15) . . ?
C30 C28 C23 107.69(15) . . ?
C29 C28 C23 116.14(14) . . ?
C28 C29 C4 121.15(15) . . ?
C28 C29 H29A 107.0 . . ?
C4 C29 H29A 107.0 . . ?
C28 C29 H29B 107.0 . . ?
C4 C29 H29B 107.0 . . ?
H29A C29 H29B 106.8 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C33 109.7(2) . . ?
C35 C32 C25 109.96(18) . . ?
C33 C32 C25 112.06(17) . . ?
C35 C32 C34 108.1(2) . . ?
C33 C32 C34 107.2(2) . . ?
C25 C32 C34 109.66(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C39 110.66(19) . . ?
C38 C36 C37 107.1(2) . . ?
C39 C36 C37 104.9(2) . . ?
C38 C36 C27 109.77(18) . . ?
C39 C36 C27 113.49(17) . . ?
C37 C36 C27 110.59(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Si1 N1 C1 -158(2) . . . . ?
C7 Si1 N1 C1 80(2) . . . . ?
C9 Si1 N1 C1 -39(2) . . . . ?
C40 Si2 N2 C22 3.6(2) . . . . ?
C41 Si2 N2 C22 -119.5(2) . . . . ?
C42 Si2 N2 C22 127.36(19) . . . . ?
Si1 N1 C1 C6 -134(2) . . . . ?
Si1 N1 C1 C2 43(2) . . . . ?
N1 C1 C2 C3 -153.62(18) . . . . ?
C6 C1 C2 C3 23.5(2) . . . . ?
N1 C1 C2 C10 22.6(3) . . . . ?
C6 C1 C2 C10 -160.28(16) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C10 C2 C3 C4 -174.82(17) . . . . ?
C2 C3 C4 C5 -21.5(2) . . . . ?
C2 C3 C4 C29 -143.89(17) . . . . ?
C2 C3 C4 C14 96.7(2) . . . . ?
C3 C4 C5 C6 17.7(2) . . . . ?
C29 C4 C5 C6 140.73(18) . . . . ?
C14 C4 C5 C6 -100.6(2) . . . . ?
C4 C5 C6 C1 5.8(3) . . . . ?
C4 C5 C6 C18 -176.69(18) . . . . ?
N1 C1 C6 C5 150.16(18) . . . . ?
C2 C1 C6 C5 -27.0(2) . . . . ?
N1 C1 C6 C18 -27.3(3) . . . . ?
C2 C1 C6 C18 155.57(18) . . . . ?
C3 C2 C10 C12 97.9(2) . . . . ?
C1 C2 C10 C12 -78.3(2) . . . . ?
C3 C2 C10 C13 -20.0(2) . . . . ?
C1 C2 C10 C13 163.82(16) . . . . ?
C3 C2 C10 C11 -138.47(18) . . . . ?
C1 C2 C10 C11 45.4(2) . . . . ?
C3 C4 C14 C16 173.68(17) . . . . ?
C5 C4 C14 C16 -67.3(2) . . . . ?
C29 C4 C14 C16 52.5(2) . . . . ?
C3 C4 C14 C17 -66.05(19) . . . . ?
C5 C4 C14 C17 53.0(2) . . . . ?
C29 C4 C14 C17 172.73(16) . . . . ?
C3 C4 C14 C15 52.2(2) . . . . ?
C5 C4 C14 C15 171.21(16) . . . . ?
C29 C4 C14 C15 -69.00(19) . . . . ?
C5 C6 C18 C20 -103.3(2) . . . . ?
C1 C6 C18 C20 74.2(3) . . . . ?
C5 C6 C18 C21 134.9(2) . . . . ?
C1 C6 C18 C21 -47.7(3) . . . . ?
C5 C6 C18 C19 17.2(3) . . . . ?
C1 C6 C18 C19 -165.4(2) . . . . ?
Si2 N2 C22 C27 86.7(2) . . . . ?
Si2 N2 C22 C23 -96.0(2) . . . . ?
C27 C22 C23 C24 -4.6(2) . . . . ?
N2 C22 C23 C24 177.99(16) . . . . ?
C27 C22 C23 C28 178.55(16) . . . . ?
N2 C22 C23 C28 1.2(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C28 C23 C24 C25 176.45(17) . . . . ?
C23 C24 C25 C26 3.0(3) . . . . ?
C23 C24 C25 C32 -179.81(17) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C32 C25 C26 C27 -177.38(18) . . . . ?
C25 C26 C27 C22 -5.0(3) . . . . ?
C25 C26 C27 C36 173.54(17) . . . . ?
C23 C22 C27 C26 7.3(2) . . . . ?
N2 C22 C27 C26 -175.34(17) . . . . ?
C23 C22 C27 C36 -171.11(17) . . . . ?
N2 C22 C27 C36 6.2(3) . . . . ?
C24 C23 C28 C31 5.7(2) . . . . ?
C22 C23 C28 C31 -177.43(16) . . . . ?
C24 C23 C28 C30 -108.94(18) . . . . ?
C22 C23 C28 C30 67.9(2) . . . . ?
C24 C23 C28 C29 131.46(17) . . . . ?
C22 C23 C28 C29 -51.7(2) . . . . ?
C31 C28 C29 C4 57.0(2) . . . . ?
C30 C28 C29 C4 169.80(15) . . . . ?
C23 C28 C29 C4 -70.1(2) . . . . ?
C3 C4 C29 C28 50.5(2) . . . . ?
C5 C4 C29 C28 -71.5(2) . . . . ?
C14 C4 C29 C28 169.87(15) . . . . ?
C24 C25 C32 C35 118.8(2) . . . . ?
C26 C25 C32 C35 -64.1(2) . . . . ?
C24 C25 C32 C33 -3.5(3) . . . . ?
C26 C25 C32 C33 173.6(2) . . . . ?
C24 C25 C32 C34 -122.5(2) . . . . ?
C26 C25 C32 C34 54.6(2) . . . . ?
C26 C27 C36 C38 98.6(2) . . . . ?
C22 C27 C36 C38 -83.0(2) . . . . ?
C26 C27 C36 C39 -137.04(19) . . . . ?
C22 C27 C36 C39 41.4(3) . . . . ?
C26 C27 C36 C37 -19.4(3) . . . . ?
C22 C27 C36 C37 159.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.82
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.043
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt18
_database_code_depnum_ccdc_archive 'CCDC 1447897'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H33 N Si'
_chemical_formula_sum            'C18 H33 N Si'
_chemical_formula_weight         291.54

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'
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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.5209(6)
_cell_length_b                   12.3140(6)
_cell_length_c                   13.3055(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.088(3)
_cell_angle_gamma                90.00
_cell_volume                     1887.63(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      4.673
_cell_measurement_theta_max      59.443

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25882
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         30.00
_reflns_number_total             5427
_reflns_number_gt                4742
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H (except H1) 
 atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.3669P] where P=(Fo²+2Fc²)/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         5427
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Si1 Si 0.24449(4) 0.60237(3) 0.22824(3) 0.02263(9) Uani 1 1 d . . .
N1 N 0.39400(11) 0.60563(10) 0.21530(11) 0.0248(3) Uani 1 1 d . . .
C1 C 0.46850(11) 0.69834(11) 0.22249(12) 0.0220(3) Uani 1 1 d . . .
C2 C 0.51049(13) 0.73304(12) 0.31681(11) 0.0243(3) Uani 1 1 d . . .
C3 C 0.58406(13) 0.82332(13) 0.32121(12) 0.0271(3) Uani 1 1 d . . .
H3 H 0.6114 0.8474 0.3848 0.033 Uiso 1 1 calc R . .
C4 C 0.61827(12) 0.87883(12) 0.23539(13) 0.0261(3) Uani 1 1 d . . .
C5 C 0.57598(13) 0.84259(13) 0.14341(12) 0.0267(3) Uani 1 1 d . . .
H5 H 0.5989 0.8796 0.0840 0.032 Uiso 1 1 calc R . .
C6 C 0.50108(12) 0.75383(12) 0.13485(11) 0.0243(3) Uani 1 1 d . . .
C7 C 0.48103(14) 0.67311(13) 0.41315(12) 0.0283(3) Uani 1 1 d . . .
H7 H 0.4295 0.6108 0.3950 0.034 Uiso 1 1 calc R . .
C8 C 0.4155(2) 0.74395(17) 0.48619(15) 0.0529(6) Uani 1 1 d . . .
H8A H 0.3918 0.7005 0.5444 0.079 Uiso 1 1 calc R . .
H8B H 0.3466 0.7738 0.4531 0.079 Uiso 1 1 calc R . .
H8C H 0.4657 0.8035 0.5086 0.079 Uiso 1 1 calc R . .
C9 C 0.58928(19) 0.62649(18) 0.46374(16) 0.0454(4) Uani 1 1 d . . .
H9A H 0.6420 0.6858 0.4819 0.068 Uiso 1 1 calc R . .
H9B H 0.6286 0.5769 0.4173 0.068 Uiso 1 1 calc R . .
H9C H 0.5667 0.5868 0.5245 0.068 Uiso 1 1 calc R . .
C10 C 0.70179(14) 0.97452(13) 0.24055(13) 0.0314(3) Uani 1 1 d . . .
H10 H 0.7120 1.0024 0.1705 0.038 Uiso 1 1 calc R . .
C11 C 0.65608(19) 1.06774(15) 0.30377(17) 0.0471(5) Uani 1 1 d . . .
H11A H 0.5804 1.0909 0.2777 0.071 Uiso 1 1 calc R . .
H11B H 0.7107 1.1287 0.3008 0.071 Uiso 1 1 calc R . .
H11C H 0.6476 1.0438 0.3736 0.071 Uiso 1 1 calc R . .
C12 C 0.82102(15) 0.93871(16) 0.27830(18) 0.0473(5) Uani 1 1 d . . .
H12A H 0.8142 0.9115 0.3473 0.071 Uiso 1 1 calc R . .
H12B H 0.8744 1.0007 0.2770 0.071 Uiso 1 1 calc R . .
H12C H 0.8510 0.8809 0.2349 0.071 Uiso 1 1 calc R . .
C13 C 0.46056(13) 0.71733(14) 0.03141(12) 0.0288(3) Uani 1 1 d . . .
H13 H 0.3911 0.6697 0.0409 0.035 Uiso 1 1 calc R . .
C14 C 0.55494(18) 0.64933(16) -0.01783(15) 0.0429(4) Uani 1 1 d . . .
H14A H 0.6245 0.6939 -0.0276 0.064 Uiso 1 1 calc R . .
H14B H 0.5273 0.6229 -0.0831 0.064 Uiso 1 1 calc R . .
H14C H 0.5738 0.5874 0.0255 0.064 Uiso 1 1 calc R . .
C15 C 0.42491(17) 0.81118(16) -0.03750(15) 0.0421(4) Uani 1 1 d . . .
H15A H 0.3703 0.8586 -0.0020 0.063 Uiso 1 1 calc R . .
H15B H 0.3877 0.7821 -0.0981 0.063 Uiso 1 1 calc R . .
H15C H 0.4939 0.8529 -0.0565 0.063 Uiso 1 1 calc R . .
C16 C 0.18904(14) 0.74384(12) 0.22669(16) 0.0367(4) Uani 1 1 d . . .
H16A H 0.2241 0.7848 0.2821 0.055 Uiso 1 1 calc R . .
H16B H 0.1045 0.7432 0.2344 0.055 Uiso 1 1 calc R . .
H16C H 0.2093 0.7783 0.1627 0.055 Uiso 1 1 calc R . .
C17 C 0.20068(16) 0.53387(15) 0.34674(16) 0.0410(4) Uani 1 1 d . . .
H17A H 0.2467 0.4676 0.3557 0.062 Uiso 1 1 calc R . .
H17B H 0.1181 0.5151 0.3434 0.062 Uiso 1 1 calc R . .
H17C H 0.2142 0.5828 0.4037 0.062 Uiso 1 1 calc R . .
C18 C 0.18423(17) 0.52383(16) 0.11998(16) 0.0426(4) Uani 1 1 d . . .
H18A H 0.1981 0.5638 0.0575 0.064 Uiso 1 1 calc R . .
H18B H 0.1006 0.5136 0.1293 0.064 Uiso 1 1 calc R . .
H18C H 0.2224 0.4528 0.1164 0.064 Uiso 1 1 calc R . .
H1 H 0.414(2) 0.560(2) 0.180(2) 0.062(8) Uiso 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Si1 N1 1.7318(13) . ?
Si1 C16 1.8556(15) . ?
Si1 C17 1.8587(18) . ?
Si1 C18 1.8680(19) . ?
N1 C1 1.4315(17) . ?
N1 H1 0.77(3) . ?
C1 C6 1.403(2) . ?
C1 C2 1.411(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.518(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C10 1.5227(19) . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C13 1.521(2) . ?
C7 C8 1.509(2) . ?
C7 C9 1.528(3) . ?
C7 H7 1.0000 . ?
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 C11 1.518(3) . ?
C10 C12 1.527(2) . ?
C10 H10 1.0000 . ?
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 C14 1.522(2) . ?
C13 C15 1.531(2) . ?
C13 H13 1.0000 . ?
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
N1 Si1 C16 108.64(7) . . ?
N1 Si1 C17 111.48(8) . . ?
C16 Si1 C17 109.98(9) . . ?
N1 Si1 C18 107.68(8) . . ?
C16 Si1 C18 110.49(9) . . ?
C17 Si1 C18 108.55(9) . . ?
C1 N1 Si1 127.46(10) . . ?
C1 N1 H1 116.0(19) . . ?
Si1 N1 H1 110.3(19) . . ?
C6 C1 C2 120.00(12) . . ?
C6 C1 N1 119.60(14) . . ?
C2 C1 N1 120.39(13) . . ?
C3 C2 C1 119.00(13) . . ?
C3 C2 C7 119.16(14) . . ?
C1 C2 C7 121.81(13) . . ?
C4 C3 C2 121.97(15) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.80(12) . . ?
C3 C4 C10 121.60(15) . . ?
C5 C4 C10 120.58(14) . . ?
C4 C5 C6 122.58(14) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.64(13) . . ?
C5 C6 C13 119.58(13) . . ?
C1 C6 C13 121.74(13) . . ?
C8 C7 C2 112.05(14) . . ?
C8 C7 C9 110.00(16) . . ?
C2 C7 C9 111.79(14) . . ?
C8 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C4 112.98(14) . . ?
C11 C10 C12 110.41(16) . . ?
C4 C10 C12 111.07(13) . . ?
C11 C10 H10 107.4 . . ?
C4 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 109.50(14) . . ?
C6 C13 C15 113.63(14) . . ?
C14 C13 C15 110.41(14) . . ?
C6 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Si1 N1 C1 11.89(16) . . . . ?
C17 Si1 N1 C1 -109.46(15) . . . . ?
C18 Si1 N1 C1 131.58(15) . . . . ?
Si1 N1 C1 C6 -95.06(16) . . . . ?
Si1 N1 C1 C2 85.86(17) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
N1 C1 C2 C3 179.39(13) . . . . ?
C6 C1 C2 C7 -177.78(14) . . . . ?
N1 C1 C2 C7 1.3(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C7 C2 C3 C4 177.22(14) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C2 C3 C4 C10 -177.78(14) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C10 C4 C5 C6 178.69(14) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 C13 -178.63(14) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
N1 C1 C6 C5 -178.56(13) . . . . ?
C2 C1 C6 C13 178.29(14) . . . . ?
N1 C1 C6 C13 -0.8(2) . . . . ?
C3 C2 C7 C8 63.1(2) . . . . ?
C1 C2 C7 C8 -118.77(18) . . . . ?
C3 C2 C7 C9 -60.9(2) . . . . ?
C1 C2 C7 C9 117.22(17) . . . . ?
C3 C4 C10 C11 -60.4(2) . . . . ?
C5 C4 C10 C11 121.20(18) . . . . ?
C3 C4 C10 C12 64.3(2) . . . . ?
C5 C4 C10 C12 -114.09(18) . . . . ?
C5 C6 C13 C14 80.11(19) . . . . ?
C1 C6 C13 C14 -97.63(17) . . . . ?
C5 C6 C13 C15 -43.9(2) . . . . ?
C1 C6 C13 C15 138.40(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.044
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt25b
_database_code_depnum_ccdc_archive 'CCDC 1447898'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H54 Bi N3 Si3'
_chemical_formula_sum            'C33 H54 Bi N3 Si3'
_chemical_formula_weight         786.04

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'
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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.1196(4)
_cell_length_b                   17.8846(7)
_cell_length_c                   18.8099(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.798(2)
_cell_angle_gamma                90.00
_cell_volume                     3738.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      4.555
_cell_measurement_theta_max      52.701

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2902
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65316
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         32.50
_reflns_number_total             13419
_reflns_number_gt                8960
_reflns_threshold_expression     >2σ(I)


_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0308P)²+1.6705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13419
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.849719(11) 0.354228(7) 0.090041(7) 0.02444(4) Uani 1 1 d . . .
C10 C 1.0295(4) 0.1586(2) 0.2307(2) 0.0499(11) Uani 1 1 d . . .
H10A H 0.9658 0.1700 0.2639 0.075 Uiso 1 1 calc R . .
H10B H 1.1043 0.1475 0.2575 0.075 Uiso 1 1 calc R . .
H10C H 1.0059 0.1152 0.2017 0.075 Uiso 1 1 calc R . .
Si3 Si 0.60042(9) 0.40329(6) 0.17628(6) 0.0326(2) Uani 1 1 d . . .
Si1 Si 1.05293(9) 0.24032(6) 0.17207(5) 0.0319(2) Uani 1 1 d . . .
Si2 Si 0.86029(9) 0.37308(6) -0.08853(6) 0.0326(2) Uani 1 1 d . . .
N1 N 0.9386(2) 0.24828(15) 0.10821(14) 0.0246(6) Uani 1 1 d . . .
N2 N 0.7855(2) 0.33537(16) -0.01775(15) 0.0278(6) Uani 1 1 d . . .
C2 C 0.8462(3) 0.12804(19) 0.07442(17) 0.0236(7) Uani 1 1 d . . .
H2 H 0.8052 0.1280 0.1180 0.028 Uiso 1 1 calc R . .
C1 C 0.9209(3) 0.18812(18) 0.05880(17) 0.0222(7) Uani 1 1 d . . .
C5 C 0.9643(3) 0.1269(2) -0.05132(18) 0.0300(8) Uani 1 1 d . . .
H5 H 1.0060 0.1268 -0.0947 0.036 Uiso 1 1 calc R . .
C4 C 0.8888(3) 0.06736(19) -0.03658(17) 0.0273(7) Uani 1 1 d . . .
C3 C 0.8301(3) 0.06836(19) 0.02810(17) 0.0254(7) Uani 1 1 d . . .
C6 C 0.9809(3) 0.1862(2) -0.00517(18) 0.0278(7) Uani 1 1 d . . .
H6 H 1.0334 0.2259 -0.0170 0.033 Uiso 1 1 calc R . .
C12 C 0.6692(3) 0.3035(2) -0.03245(17) 0.0267(7) Uani 1 1 d . . .
C14 C 0.5449(3) 0.1970(2) -0.06644(18) 0.0329(8) Uani 1 1 d . . .
C13 C 0.6574(3) 0.2290(2) -0.05060(18) 0.0298(8) Uani 1 1 d . . .
H13 H 0.7274 0.1987 -0.0524 0.036 Uiso 1 1 calc R . .
C17 C 0.5648(3) 0.3466(2) -0.0301(2) 0.0349(8) Uani 1 1 d . . .
H17 H 0.5706 0.3979 -0.0173 0.042 Uiso 1 1 calc R . .
C15 C 0.4414(3) 0.2409(2) -0.06368(19) 0.0362(9) Uani 1 1 d . . .
C16 C 0.4526(3) 0.3157(3) -0.0461(2) 0.0403(9) Uani 1 1 d . . .
H16 H 0.3828 0.3462 -0.0450 0.048 Uiso 1 1 calc R . .
C18 C 0.5361(4) 0.1169(3) -0.0838(2) 0.0555(12) Uani 1 1 d . . .
H18A H 0.4938 0.0908 -0.0462 0.083 Uiso 1 1 calc R . .
H18B H 0.6171 0.0960 -0.0876 0.083 Uiso 1 1 calc R . .
H18C H 0.4916 0.1106 -0.1292 0.083 Uiso 1 1 calc R . .
C19 C 0.3174(3) 0.2086(3) -0.0799(2) 0.0515(12) Uani 1 1 d . . .
H19A H 0.2917 0.1792 -0.0391 0.077 Uiso 1 1 calc R . .
H19B H 0.3203 0.1764 -0.1219 0.077 Uiso 1 1 calc R . .
H19C H 0.2602 0.2494 -0.0890 0.077 Uiso 1 1 calc R . .
C25 C 0.5403(3) 0.14229(19) 0.15121(19) 0.0284(7) Uani 1 1 d . . .
C23 C 0.6574(3) 0.25661(18) 0.16590(17) 0.0245(7) Uani 1 1 d . . .
C27 C 0.6811(3) 0.1552(2) 0.24946(18) 0.0322(8) Uani 1 1 d . . .
H27 H 0.7198 0.1353 0.2911 0.039 Uiso 1 1 calc R . .
C24 C 0.5725(3) 0.2135(2) 0.12871(18) 0.0268(7) Uani 1 1 d . . .
H24 H 0.5353 0.2333 0.0866 0.032 Uiso 1 1 calc R . .
C28 C 0.7111(3) 0.2265(2) 0.22665(18) 0.0300(8) Uani 1 1 d . . .
H28 H 0.7693 0.2549 0.2531 0.036 Uiso 1 1 calc R . .
C26 C 0.5951(3) 0.1122(2) 0.21234(18) 0.0288(8) Uani 1 1 d . . .
C30 C 0.5624(4) 0.0359(2) 0.2388(2) 0.0417(10) Uani 1 1 d . . .
H30A H 0.4771 0.0352 0.2505 0.063 Uiso 1 1 calc R . .
H30B H 0.6117 0.0239 0.2813 0.063 Uiso 1 1 calc R . .
H30C H 0.5768 -0.0012 0.2017 0.063 Uiso 1 1 calc R . .
C29 C 0.4474(3) 0.0986(2) 0.1093(2) 0.0393(9) Uani 1 1 d . . .
H29A H 0.4852 0.0546 0.0883 0.059 Uiso 1 1 calc R . .
H29B H 0.4126 0.1301 0.0713 0.059 Uiso 1 1 calc R . .
H29C H 0.3838 0.0825 0.1408 0.059 Uiso 1 1 calc R . .
C20 C 0.8679(4) 0.3051(3) -0.1626(2) 0.0461(11) Uani 1 1 d . . .
H20A H 0.9139 0.2611 -0.1467 0.069 Uiso 1 1 calc R . .
H20B H 0.9075 0.3284 -0.2027 0.069 Uiso 1 1 calc R . .
H20C H 0.7863 0.2899 -0.1774 0.069 Uiso 1 1 calc R . .
C31 C 0.6332(4) 0.4906(2) 0.1253(2) 0.0447(10) Uani 1 1 d . . .
H31A H 0.7190 0.5026 0.1306 0.067 Uiso 1 1 calc R . .
H31B H 0.5857 0.5321 0.1438 0.067 Uiso 1 1 calc R . .
H31C H 0.6119 0.4829 0.0749 0.067 Uiso 1 1 calc R . .
C21 C 1.0165(3) 0.3990(2) -0.0567(2) 0.0428(10) Uani 1 1 d . . .
H21A H 1.0122 0.4384 -0.0207 0.064 Uiso 1 1 calc R . .
H21B H 1.0622 0.4171 -0.0970 0.064 Uiso 1 1 calc R . .
H21C H 1.0566 0.3550 -0.0360 0.064 Uiso 1 1 calc R . .
C9 C 1.0570(4) 0.3280(3) 0.2259(2) 0.0567(13) Uani 1 1 d . . .
H9A H 1.0826 0.3697 0.1962 0.085 Uiso 1 1 calc R . .
H9B H 1.1139 0.3220 0.2663 0.085 Uiso 1 1 calc R . .
H9C H 0.9766 0.3382 0.2434 0.085 Uiso 1 1 calc R . .
C32 C 0.6420(4) 0.4202(3) 0.2714(2) 0.0532(12) Uani 1 1 d . . .
H32A H 0.6252 0.3753 0.2992 0.080 Uiso 1 1 calc R . .
H32B H 0.5948 0.4622 0.2892 0.080 Uiso 1 1 calc R . .
H32C H 0.7279 0.4322 0.2761 0.080 Uiso 1 1 calc R . .
C11 C 1.2008(3) 0.2278(3) 0.1294(2) 0.0532(12) Uani 1 1 d . . .
H11A H 1.1978 0.1833 0.0991 0.080 Uiso 1 1 calc R . .
H11B H 1.2643 0.2217 0.1663 0.080 Uiso 1 1 calc R . .
H11C H 1.2181 0.2718 0.1005 0.080 Uiso 1 1 calc R . .
C22 C 0.7823(4) 0.4590(3) -0.1221(3) 0.0606(13) Uani 1 1 d . . .
H22A H 0.7012 0.4460 -0.1398 0.091 Uiso 1 1 calc R . .
H22B H 0.8278 0.4807 -0.1608 0.091 Uiso 1 1 calc R . .
H22C H 0.7770 0.4953 -0.0834 0.091 Uiso 1 1 calc R . .
C33 C 0.4381(4) 0.3813(3) 0.1696(3) 0.0679(16) Uani 1 1 d . . .
H33A H 0.4128 0.3767 0.1194 0.102 Uiso 1 1 calc R . .
H33B H 0.3924 0.4214 0.1918 0.102 Uiso 1 1 calc R . .
H33C H 0.4230 0.3340 0.1942 0.102 Uiso 1 1 calc R . .
N3 N 0.6842(2) 0.33089(16) 0.14241(15) 0.0271(6) Uani 1 1 d . . .
C8 C 0.8728(3) 0.0035(2) -0.0887(2) 0.0408(9) Uani 1 1 d . . .
H8A H 0.8960 -0.0435 -0.0653 0.061 Uiso 1 1 calc R . .
H8B H 0.9237 0.0119 -0.1295 0.061 Uiso 1 1 calc R . .
H8C H 0.7883 0.0008 -0.1050 0.061 Uiso 1 1 calc R . .
C7 C 0.7494(3) 0.0049(2) 0.0486(2) 0.0362(9) Uani 1 1 d . . .
H7A H 0.7154 0.0154 0.0950 0.054 Uiso 1 1 calc R . .
H7B H 0.7961 -0.0416 0.0515 0.054 Uiso 1 1 calc R . .
H7C H 0.6841 -0.0006 0.0128 0.054 Uiso 1 1 calc R . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 2.155(3) . ?
Bi1 N3 2.155(3) . ?
Bi1 N1 2.159(3) . ?
C10 Si1 1.853(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Si3 N3 1.728(3) . ?
Si3 C33 1.848(4) . ?
Si3 C32 1.859(4) . ?
Si3 C31 1.875(4) . ?
Si1 N1 1.728(3) . ?
Si1 C11 1.866(4) . ?
Si1 C9 1.866(4) . ?
Si2 N2 1.729(3) . ?
Si2 C20 1.852(4) . ?
Si2 C22 1.864(4) . ?
Si2 C21 1.877(4) . ?
N1 C1 1.431(4) . ?
N2 C12 1.431(4) . ?
C2 C3 1.386(4) . ?
C2 C1 1.395(4) . ?
C2 H2 0.9500 . ?
C1 C6 1.395(4) . ?
C5 C6 1.379(5) . ?
C5 C4 1.390(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.399(4) . ?
C4 C8 1.511(5) . ?
C3 C7 1.506(5) . ?
C6 H6 0.9500 . ?
C12 C13 1.381(5) . ?
C12 C17 1.395(5) . ?
C14 C15 1.396(5) . ?
C14 C13 1.399(5) . ?
C14 C18 1.472(6) . ?
C13 H13 0.9500 . ?
C17 C16 1.390(5) . ?
C17 H17 0.9500 . ?
C15 C16 1.382(6) . ?
C15 C19 1.517(5) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 C26 1.393(5) . ?
C25 C24 1.393(5) . ?
C25 C29 1.499(5) . ?
C23 C28 1.382(5) . ?
C23 C24 1.390(5) . ?
C23 N3 1.434(4) . ?
C27 C28 1.390(5) . ?
C27 C26 1.397(5) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C26 C30 1.501(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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 Bi1 N3 97.88(10) . . ?
N2 Bi1 N1 98.52(10) . . ?
N3 Bi1 N1 98.68(10) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 Si3 C33 110.61(19) . . ?
N3 Si3 C32 110.87(17) . . ?
C33 Si3 C32 108.2(2) . . ?
N3 Si3 C31 108.67(16) . . ?
C33 Si3 C31 110.4(2) . . ?
C32 Si3 C31 108.1(2) . . ?
N1 Si1 C10 111.36(17) . . ?
N1 Si1 C11 110.52(17) . . ?
C10 Si1 C11 107.7(2) . . ?
N1 Si1 C9 108.22(17) . . ?
C10 Si1 C9 109.9(2) . . ?
C11 Si1 C9 109.1(2) . . ?
N2 Si2 C20 110.95(17) . . ?
N2 Si2 C22 110.63(18) . . ?
C20 Si2 C22 108.5(2) . . ?
N2 Si2 C21 108.30(16) . . ?
C20 Si2 C21 109.74(18) . . ?
C22 Si2 C21 108.7(2) . . ?
C1 N1 Si1 118.2(2) . . ?
C1 N1 Bi1 120.3(2) . . ?
Si1 N1 Bi1 120.37(14) . . ?
C12 N2 Si2 117.4(2) . . ?
C12 N2 Bi1 121.0(2) . . ?
Si2 N2 Bi1 120.67(15) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 N1 121.3(3) . . ?
C2 C1 N1 120.9(3) . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C8 120.6(3) . . ?
C3 C4 C8 121.7(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C7 119.0(3) . . ?
C4 C3 C7 120.8(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C13 C12 C17 117.9(3) . . ?
C13 C12 N2 120.7(3) . . ?
C17 C12 N2 121.4(3) . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 C18 120.4(3) . . ?
C13 C14 C18 119.9(4) . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 C19 119.4(4) . . ?
C14 C15 C19 121.6(4) . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 C29 120.6(3) . . ?
C24 C25 C29 119.7(3) . . ?
C28 C23 C24 118.0(3) . . ?
C28 C23 N3 121.8(3) . . ?
C24 C23 N3 120.2(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C25 C26 C27 118.4(3) . . ?
C25 C26 C30 121.3(3) . . ?
C27 C26 C30 120.3(3) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 N3 Si3 117.4(2) . . ?
C23 N3 Bi1 120.6(2) . . ?
Si3 N3 Bi1 120.08(15) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Si1 N1 C1 -61.0(3) . . . . ?
C11 Si1 N1 C1 58.6(3) . . . . ?
C9 Si1 N1 C1 178.0(3) . . . . ?
C10 Si1 N1 Bi1 131.2(2) . . . . ?
C11 Si1 N1 Bi1 -109.2(2) . . . . ?
C9 Si1 N1 Bi1 10.3(2) . . . . ?
N2 Bi1 N1 C1 -11.2(2) . . . . ?
N3 Bi1 N1 C1 88.2(2) . . . . ?
N2 Bi1 N1 Si1 156.34(15) . . . . ?
N3 Bi1 N1 Si1 -104.28(16) . . . . ?
C20 Si2 N2 C12 -52.2(3) . . . . ?
C22 Si2 N2 C12 68.3(3) . . . . ?
C21 Si2 N2 C12 -172.7(3) . . . . ?
C20 Si2 N2 Bi1 138.98(19) . . . . ?
C22 Si2 N2 Bi1 -100.5(2) . . . . ?
C21 Si2 N2 Bi1 18.5(2) . . . . ?
N3 Bi1 N2 C12 -9.3(3) . . . . ?
N1 Bi1 N2 C12 90.8(3) . . . . ?
N3 Bi1 N2 Si2 159.12(17) . . . . ?
N1 Bi1 N2 Si2 -100.82(18) . . . . ?
C3 C2 C1 C6 -0.7(5) . . . . ?
C3 C2 C1 N1 -178.4(3) . . . . ?
Si1 N1 C1 C6 -89.3(4) . . . . ?
Bi1 N1 C1 C6 78.5(3) . . . . ?
Si1 N1 C1 C2 88.3(3) . . . . ?
Bi1 N1 C1 C2 -103.9(3) . . . . ?
C6 C5 C4 C3 -1.0(5) . . . . ?
C6 C5 C4 C8 179.8(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C7 179.3(3) . . . . ?
C5 C4 C3 C2 1.3(5) . . . . ?
C8 C4 C3 C2 -179.5(3) . . . . ?
C5 C4 C3 C7 -178.4(3) . . . . ?
C8 C4 C3 C7 0.7(5) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
Si2 N2 C12 C13 89.7(3) . . . . ?
Bi1 N2 C12 C13 -101.5(3) . . . . ?
Si2 N2 C12 C17 -89.3(3) . . . . ?
Bi1 N2 C12 C17 79.5(4) . . . . ?
C17 C12 C13 C14 0.2(5) . . . . ?
N2 C12 C13 C14 -178.8(3) . . . . ?
C15 C14 C13 C12 -0.3(5) . . . . ?
C18 C14 C13 C12 -178.5(3) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
N2 C12 C17 C16 178.4(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C18 C14 C15 C16 179.0(4) . . . . ?
C13 C14 C15 C19 -179.5(3) . . . . ?
C18 C14 C15 C19 -1.3(5) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C19 C15 C16 C17 179.1(3) . . . . ?
C12 C17 C16 C15 1.1(6) . . . . ?
C28 C23 C24 C25 0.6(5) . . . . ?
N3 C23 C24 C25 -177.4(3) . . . . ?
C26 C25 C24 C23 -0.8(5) . . . . ?
C29 C25 C24 C23 179.5(3) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
N3 C23 C28 C27 178.2(3) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C29 C25 C26 C27 180.0(3) . . . . ?
C24 C25 C26 C30 179.5(3) . . . . ?
C29 C25 C26 C30 -0.8(5) . . . . ?
C28 C27 C26 C25 0.5(5) . . . . ?
C28 C27 C26 C30 -178.8(3) . . . . ?
C28 C23 N3 Si3 -87.6(3) . . . . ?
C24 C23 N3 Si3 90.3(3) . . . . ?
C28 C23 N3 Bi1 76.7(3) . . . . ?
C24 C23 N3 Bi1 -105.4(3) . . . . ?
C33 Si3 N3 C23 -48.5(3) . . . . ?
C32 Si3 N3 C23 71.6(3) . . . . ?
C31 Si3 N3 C23 -169.7(3) . . . . ?
C33 Si3 N3 Bi1 147.1(2) . . . . ?
C32 Si3 N3 Bi1 -92.8(2) . . . . ?
C31 Si3 N3 Bi1 25.8(2) . . . . ?
N2 Bi1 N3 C23 90.6(2) . . . . ?
N1 Bi1 N3 C23 -9.3(3) . . . . ?
N2 Bi1 N3 Si3 -105.47(17) . . . . ?
N1 Bi1 N3 Si3 154.60(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        32.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.261
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.140
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt25c
_database_code_depnum_ccdc_archive 'CCDC 1447899'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 Bi2 N4 Si2'
_chemical_formula_weight         984.89

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'
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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7707(2)
_cell_length_b                   10.3814(3)
_cell_length_c                   11.5042(3)
_cell_angle_alpha                111.4350(10)
_cell_angle_beta                 95.3680(10)
_cell_angle_gamma                107.9840(10)
_cell_volume                     901.84(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      4.537
_cell_measurement_theta_max      60.109

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    9.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1841
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29366
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         34.17
_reflns_number_total             7359
_reflns_number_gt                6209
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å 
 (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times 
 Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0134P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7359
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.586823(12) -0.086020(9) 0.569874(9) 0.02197(3) Uani 1 1 d . . .
Si1 Si 0.80114(10) 0.09194(9) 0.88447(8) 0.02903(16) Uani 1 1 d . . .
N1 N 0.6408(3) 0.0621(2) 0.4761(2) 0.0256(5) Uani 1 1 d . . .
N2 N 0.6620(3) 0.0849(2) 0.7643(2) 0.0267(5) Uani 1 1 d . A .
C1 C 0.7953(3) 0.1477(3) 0.4719(3) 0.0253(5) Uani 1 1 d . . .
C2 C 0.9401(3) 0.1623(3) 0.5453(3) 0.0293(6) Uani 1 1 d . . .
H2 H 0.9337 0.1090 0.5976 0.035 Uiso 1 1 calc R . .
C3 C 1.0936(4) 0.2528(3) 0.5442(3) 0.0314(6) Uani 1 1 d . . .
H3 H 1.1897 0.2597 0.5955 0.038 Uiso 1 1 calc R . .
C4 C 1.1100(4) 0.3335(3) 0.4699(3) 0.0332(7) Uani 1 1 d . . .
C5 C 0.9681(4) 0.3167(3) 0.3945(3) 0.0407(8) Uani 1 1 d . . .
H5 H 0.9760 0.3698 0.3419 0.049 Uiso 1 1 calc R . .
C6 C 0.8122(4) 0.2239(3) 0.3924(3) 0.0343(6) Uani 1 1 d . . .
H6 H 0.7172 0.2126 0.3367 0.041 Uiso 1 1 calc R . .
C7 C 1.2779(4) 0.4370(3) 0.4740(4) 0.0473(9) Uani 1 1 d . . .
H7A H 1.3278 0.3808 0.4113 0.071 Uiso 1 1 calc R . .
H7B H 1.3489 0.4797 0.5603 0.071 Uiso 1 1 calc R . .
H7C H 1.2657 0.5172 0.4531 0.071 Uiso 1 1 calc R . .
C8A C 0.8936(8) -0.0376(6) 0.8171(5) 0.0334(13) Uani 0.509(3) 1 d P A 1
H8A H 0.8083 -0.1378 0.7732 0.050 Uiso 0.509(3) 1 calc PR A 1
H8B H 0.9718 -0.0351 0.8853 0.050 Uiso 0.509(3) 1 calc PR A 1
H8C H 0.9521 -0.0122 0.7553 0.050 Uiso 0.509(3) 1 calc PR A 1
C9A C 0.6972(10) 0.0635(8) 1.0149(6) 0.0447(17) Uani 0.509(3) 1 d P A 1
H9A H 0.6452 0.1368 1.0461 0.067 Uiso 0.509(3) 1 calc PR A 1
H9B H 0.7795 0.0762 1.0860 0.067 Uiso 0.509(3) 1 calc PR A 1
H9C H 0.6130 -0.0372 0.9800 0.067 Uiso 0.509(3) 1 calc PR A 1
C10A C 0.9566(8) 0.2924(6) 0.9644(7) 0.0411(15) Uani 0.509(3) 1 d P A 1
H10A H 1.0369 0.3034 1.0360 0.062 Uiso 0.509(3) 1 calc PR A 1
H10B H 0.8987 0.3604 0.9967 0.062 Uiso 0.509(3) 1 calc PR A 1
H10C H 1.0141 0.3162 0.9015 0.062 Uiso 0.509(3) 1 calc PR A 1
C11A C 0.5766(9) 0.1915(9) 0.7846(8) 0.0214(14) Uani 0.509(3) 1 d P A 1
C12A C 0.6531(8) 0.3225(6) 0.7716(5) 0.0287(12) Uani 0.509(3) 1 d P A 1
H12A H 0.7547 0.3391 0.7459 0.034 Uiso 0.509(3) 1 calc PR A 1
C13A C 0.5818(11) 0.4308(8) 0.7961(7) 0.0271(15) Uani 0.509(3) 1 d P A 1
H13A H 0.6374 0.5218 0.7901 0.033 Uiso 0.509(3) 1 calc PR A 1
C14A C 0.4290(8) 0.4053(7) 0.8292(6) 0.0272(12) Uani 0.509(3) 1 d P A 1
C15A C 0.3531(7) 0.2738(6) 0.8397(6) 0.0334(13) Uani 0.509(3) 1 d P A 1
H15A H 0.2500 0.2558 0.8630 0.040 Uiso 0.509(3) 1 calc PR A 1
C16A C 0.4243(7) 0.1662(6) 0.8168(6) 0.0266(12) Uani 0.509(3) 1 d P A 1
H16A H 0.3687 0.0756 0.8233 0.032 Uiso 0.509(3) 1 calc PR A 1
C17A C 0.3516(8) 0.5212(6) 0.8545(6) 0.0379(15) Uani 0.509(3) 1 d P A 1
H17A H 0.3330 0.5509 0.9416 0.057 Uiso 0.509(3) 1 calc PR A 1
H17B H 0.2460 0.4796 0.7921 0.057 Uiso 0.509(3) 1 calc PR A 1
H17C H 0.4254 0.6085 0.8463 0.057 Uiso 0.509(3) 1 calc PR A 1
C8B C 1.0280(9) 0.1483(9) 0.8714(8) 0.054(2) Uani 0.491(3) 1 d P A 2
H8D H 1.0373 0.0752 0.7921 0.081 Uiso 0.491(3) 1 calc PR A 2
H8E H 1.0967 0.1514 0.9454 0.081 Uiso 0.491(3) 1 calc PR A 2
H8F H 1.0653 0.2469 0.8701 0.081 Uiso 0.491(3) 1 calc PR A 2
C9B C 0.7423(10) -0.1178(7) 0.8568(7) 0.0507(19) Uani 0.491(3) 1 d P A 2
H9D H 0.6226 -0.1645 0.8431 0.076 Uiso 0.491(3) 1 calc PR A 2
H9E H 0.7974 -0.1227 0.9323 0.076 Uiso 0.491(3) 1 calc PR A 2
H9F H 0.7775 -0.1707 0.7811 0.076 Uiso 0.491(3) 1 calc PR A 2
C10B C 0.7909(9) 0.2007(7) 1.0412(6) 0.0403(16) Uani 0.491(3) 1 d P A 2
H10D H 0.8652 0.1921 1.1046 0.060 Uiso 0.491(3) 1 calc PR A 2
H10E H 0.6777 0.1651 1.0512 0.060 Uiso 0.491(3) 1 calc PR A 2
H10F H 0.8240 0.3052 1.0545 0.060 Uiso 0.491(3) 1 calc PR A 2
C11B C 0.6389(9) 0.2177(10) 0.7830(9) 0.0236(15) Uani 0.491(3) 1 d P A 2
C12B C 0.7552(9) 0.3456(6) 0.7850(6) 0.0307(13) Uani 0.491(3) 1 d P A 2
H12B H 0.8614 0.3472 0.7731 0.037 Uiso 0.491(3) 1 calc PR A 2
C13B C 0.7162(9) 0.4718(6) 0.8043(6) 0.0351(15) Uani 0.491(3) 1 d P A 2
H13B H 0.7966 0.5582 0.8053 0.042 Uiso 0.491(3) 1 calc PR A 2
C14B C 0.5613(13) 0.4729(9) 0.8222(8) 0.0334(18) Uani 0.491(3) 1 d P A 2
C15B C 0.4478(9) 0.3457(7) 0.8181(7) 0.0324(15) Uani 0.491(3) 1 d P A 2
H15B H 0.3410 0.3436 0.8284 0.039 Uiso 0.491(3) 1 calc PR A 2
C16B C 0.4843(9) 0.2194(7) 0.7992(6) 0.0278(12) Uani 0.491(3) 1 d P A 2
H16B H 0.4026 0.1332 0.7974 0.033 Uiso 0.491(3) 1 calc PR A 2
C17B C 0.5258(10) 0.6122(7) 0.8433(8) 0.051(2) Uani 0.491(3) 1 d P A 2
H17D H 0.4294 0.5884 0.7777 0.076 Uiso 0.491(3) 1 calc PR A 2
H17E H 0.6214 0.6871 0.8373 0.076 Uiso 0.491(3) 1 calc PR A 2
H17F H 0.5036 0.6516 0.9286 0.076 Uiso 0.491(3) 1 calc PR A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.129(2) 2_656 ?
Bi1 N1 2.147(2) . ?
Bi1 N2 2.165(2) . ?
Bi1 Bi1 3.37850(19) 2_656 ?
Si1 N2 1.721(3) . ?
Si1 C8A 1.760(5) . ?
Si1 C10B 1.772(6) . ?
Si1 C9A 1.893(6) . ?
Si1 C10A 1.910(6) . ?
Si1 C8B 1.930(7) . ?
Si1 C9B 1.969(6) . ?
N1 C1 1.388(3) . ?
N1 Bi1 2.129(2) 2_656 ?
N2 C11B 1.397(10) . ?
N2 C11A 1.482(8) . ?
C1 C2 1.392(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(5) . ?
C4 C7 1.516(4) . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.388(9) . ?
C11A C16A 1.392(8) . ?
C12A C13A 1.404(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.401(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.377(8) . ?
C14A C17A 1.510(7) . ?
C15A C16A 1.398(7) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C16B 1.390(9) . ?
C11B C12B 1.394(9) . ?
C12B C13B 1.400(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.395(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.368(12) . ?
C14B C17B 1.512(9) . ?
C15B C16B 1.390(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 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
N1 Bi1 N1 75.62(8) 2_656 . ?
N1 Bi1 N2 95.29(8) 2_656 . ?
N1 Bi1 N2 96.61(8) . . ?
N1 Bi1 Bi1 38.00(5) 2_656 2_656 ?
N1 Bi1 Bi1 37.62(6) . 2_656 ?
N2 Bi1 Bi1 97.54(6) . 2_656 ?
N2 Si1 C8A 109.1(2) . . ?
N2 Si1 C10B 113.8(2) . . ?
C8A Si1 C10B 136.1(3) . . ?
N2 Si1 C9A 110.2(3) . . ?
C8A Si1 C9A 113.6(3) . . ?
C10B Si1 C9A 41.7(3) . . ?
N2 Si1 C10A 106.2(2) . . ?
C8A Si1 C10A 112.6(3) . . ?
C10B Si1 C10A 63.8(3) . . ?
C9A Si1 C10A 104.8(3) . . ?
N2 Si1 C8B 116.2(2) . . ?
C8A Si1 C8B 56.6(3) . . ?
C10B Si1 C8B 109.3(4) . . ?
C9A Si1 C8B 133.1(3) . . ?
C10A Si1 C8B 56.5(3) . . ?
N2 Si1 C9B 103.9(2) . . ?
C8A Si1 C9B 48.4(3) . . ?
C10B Si1 C9B 110.4(3) . . ?
C9A Si1 C9B 71.5(3) . . ?
C10A Si1 C9B 148.9(3) . . ?
C8B Si1 C9B 102.5(3) . . ?
C1 N1 Bi1 127.01(17) . 2_656 ?
C1 N1 Bi1 127.25(18) . . ?
Bi1 N1 Bi1 104.38(8) 2_656 . ?
C11B N2 C11A 21.2(3) . . ?
C11B N2 Si1 116.3(4) . . ?
C11A N2 Si1 123.4(3) . . ?
C11B N2 Bi1 117.3(4) . . ?
C11A N2 Bi1 113.2(3) . . ?
Si1 N2 Bi1 123.32(11) . . ?
N1 C1 C2 122.2(2) . . ?
N1 C1 C6 121.1(3) . . ?
C2 C1 C6 116.7(2) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C7 121.9(3) . . ?
C3 C4 C7 120.9(3) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8A H8A 109.5 . . ?
Si1 C8A H8B 109.5 . . ?
Si1 C8A H8C 109.5 . . ?
Si1 C9A H9A 109.5 . . ?
Si1 C9A H9B 109.5 . . ?
Si1 C9A H9C 109.5 . . ?
Si1 C10A H10A 109.5 . . ?
Si1 C10A H10B 109.5 . . ?
Si1 C10A H10C 109.5 . . ?
C12A C11A C16A 118.9(6) . . ?
C12A C11A N2 118.2(5) . . ?
C16A C11A N2 122.8(6) . . ?
C11A C12A C13A 120.6(6) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A H12A 119.7 . . ?
C14A C13A C12A 120.2(7) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C15A C14A C13A 118.5(6) . . ?
C15A C14A C17A 121.2(5) . . ?
C13A C14A C17A 120.3(6) . . ?
C14A C15A C16A 121.5(5) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C11A C16A C15A 120.1(6) . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
Si1 C8B H8D 109.5 . . ?
Si1 C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
Si1 C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
Si1 C9B H9D 109.5 . . ?
Si1 C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
Si1 C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
Si1 C10B H10D 109.5 . . ?
Si1 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si1 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C16B C11B C12B 118.0(8) . . ?
C16B C11B N2 116.0(6) . . ?
C12B C11B N2 125.9(6) . . ?
C11B C12B C13B 120.3(7) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C14B C13B C12B 121.1(6) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C15B C14B C13B 117.8(6) . . ?
C15B C14B C17B 123.1(8) . . ?
C13B C14B C17B 119.0(7) . . ?
C14B C15B C16B 121.9(7) . . ?
C14B C15B H15B 119.1 . . ?
C16B C15B H15B 119.1 . . ?
C15B C16B C11B 120.8(7) . . ?
C15B C16B H16B 119.6 . . ?
C11B C16B H16B 119.6 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Bi1 N1 C1 167.4(3) 2_656 . . . ?
N2 Bi1 N1 C1 73.6(2) . . . . ?
Bi1 Bi1 N1 C1 167.4(3) 2_656 . . . ?
N1 Bi1 N1 Bi1 0.0 2_656 . . 2_656 ?
N2 Bi1 N1 Bi1 -93.79(10) . . . 2_656 ?
C8A Si1 N2 C11B -149.4(4) . . . . ?
C10B Si1 N2 C11B 40.1(4) . . . . ?
C9A Si1 N2 C11B 85.1(4) . . . . ?
C10A Si1 N2 C11B -27.9(4) . . . . ?
C8B Si1 N2 C11B -88.0(5) . . . . ?
C9B Si1 N2 C11B 160.3(4) . . . . ?
C8A Si1 N2 C11A -172.4(4) . . . . ?
C10B Si1 N2 C11A 17.1(5) . . . . ?
C9A Si1 N2 C11A 62.1(4) . . . . ?
C10A Si1 N2 C11A -50.9(4) . . . . ?
C8B Si1 N2 C11A -111.1(5) . . . . ?
C9B Si1 N2 C11A 137.2(4) . . . . ?
C8A Si1 N2 Bi1 10.1(3) . . . . ?
C10B Si1 N2 Bi1 -160.4(3) . . . . ?
C9A Si1 N2 Bi1 -115.4(2) . . . . ?
C10A Si1 N2 Bi1 131.6(2) . . . . ?
C8B Si1 N2 Bi1 71.5(3) . . . . ?
C9B Si1 N2 Bi1 -40.3(3) . . . . ?
N1 Bi1 N2 C11B -43.7(4) 2_656 . . . ?
N1 Bi1 N2 C11B 32.4(4) . . . . ?
Bi1 Bi1 N2 C11B -5.6(4) 2_656 . . . ?
N1 Bi1 N2 C11A -20.8(3) 2_656 . . . ?
N1 Bi1 N2 C11A 55.3(3) . . . . ?
Bi1 Bi1 N2 C11A 17.4(3) 2_656 . . . ?
N1 Bi1 N2 Si1 156.97(14) 2_656 . . . ?
N1 Bi1 N2 Si1 -126.94(14) . . . . ?
Bi1 Bi1 N2 Si1 -164.85(12) 2_656 . . . ?
Bi1 N1 C1 C2 155.7(2) 2_656 . . . ?
Bi1 N1 C1 C2 -8.8(3) . . . . ?
Bi1 N1 C1 C6 -24.3(3) 2_656 . . . ?
Bi1 N1 C1 C6 171.11(19) . . . . ?
N1 C1 C2 C3 -177.4(2) . . . . ?
C6 C1 C2 C3 2.6(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C2 C3 C4 C7 177.4(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C7 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 C1 2.1(5) . . . . ?
N1 C1 C6 C5 176.3(3) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
C11B N2 C11A C12A 12.0(13) . . . . ?
Si1 N2 C11A C12A 88.3(7) . . . . ?
Bi1 N2 C11A C12A -94.0(6) . . . . ?
C11B N2 C11A C16A -168(2) . . . . ?
Si1 N2 C11A C16A -91.3(7) . . . . ?
Bi1 N2 C11A C16A 86.4(7) . . . . ?
C16A C11A C12A C13A 2.8(11) . . . . ?
N2 C11A C12A C13A -176.8(6) . . . . ?
C11A C12A C13A C14A -2.5(11) . . . . ?
C12A C13A C14A C15A 1.4(10) . . . . ?
C12A C13A C14A C17A -179.6(6) . . . . ?
C13A C14A C15A C16A -0.7(10) . . . . ?
C17A C14A C15A C16A -179.7(6) . . . . ?
C12A C11A C16A C15A -2.1(10) . . . . ?
N2 C11A C16A C15A 177.5(6) . . . . ?
C14A C15A C16A C11A 1.0(10) . . . . ?
C11A N2 C11B C16B 1.9(12) . . . . ?
Si1 N2 C11B C16B -113.4(7) . . . . ?
Bi1 N2 C11B C16B 85.8(7) . . . . ?
C11A N2 C11B C12B -177(2) . . . . ?
Si1 N2 C11B C12B 67.5(9) . . . . ?
Bi1 N2 C11B C12B -93.2(8) . . . . ?
C16B C11B C12B C13B 0.8(11) . . . . ?
N2 C11B C12B C13B 179.8(7) . . . . ?
C11B C12B C13B C14B 0.1(11) . . . . ?
C12B C13B C14B C15B -1.0(12) . . . . ?
C12B C13B C14B C17B 179.7(7) . . . . ?
C13B C14B C15B C16B 1.2(12) . . . . ?
C17B C14B C15B C16B -179.6(7) . . . . ?
C14B C15B C16B C11B -0.4(11) . . . . ?
C12B C11B C16B C15B -0.6(11) . . . . ?
N2 C11B C16B C15B -179.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        34.17
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.160
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt28
_database_code_depnum_ccdc_archive 'CCDC 1447900'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H54 Bi2 Cl3 N3 Si3, 0.5(C6 H14)'
_chemical_formula_sum            'C36 H61 Bi2 Cl3 N3 Si3'
_chemical_formula_weight         1144.46

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   41.0217(14)
_cell_length_b                   9.1798(3)
_cell_length_c                   24.3117(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.767(3)
_cell_angle_gamma                90.00
_cell_volume                     9154.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6670
_cell_measurement_theta_min      5.232
_cell_measurement_theta_max      43.991

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4456
_exptl_absorpt_coefficient_mu    7.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_T_max  0.6917
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68126
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         24.00
_reflns_number_total             7182
_reflns_number_gt                5019
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. The geometry of both parts of the disordered 
 2,4-methylphenyl groups was constrained to be equal (esd 0.01). The Uij of 
 the atoms a/b in both parts of the disordered 2,4-methylphenyl groups were 
 constrained to be equal. 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0178P)²+53.5204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7182
_refine_ls_number_parameters     469
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.138382(7) 0.02292(3) 0.320419(12) 0.03027(9) Uani 1 1 d . A .
Bi2 Bi 0.127696(7) 0.54067(3) 0.399446(12) 0.02925(9) Uani 1 1 d . A .
N1 N 0.09824(14) -0.0311(6) 0.2688(2) 0.0329(15) Uani 1 1 d . . .
N2 N 0.11508(14) 0.5042(6) 0.4833(2) 0.0376(17) Uani 1 1 d . . .
N3 N 0.17659(14) 0.4611(6) 0.4074(2) 0.0330(15) Uani 1 1 d . . .
Si1 Si 0.09110(6) 0.0632(2) 0.20742(10) 0.0398(6) Uani 1 1 d . . .
Si2 Si 0.07939(5) 0.5807(3) 0.50858(10) 0.0414(6) Uani 1 1 d . A .
Si3 Si 0.20649(5) 0.5621(2) 0.44230(9) 0.0371(6) Uani 1 1 d . A .
Cl1 Cl 0.11477(5) -0.0810(2) 0.40472(8) 0.0383(5) Uani 1 1 d . . .
Cl2 Cl 0.16853(5) -0.2158(2) 0.30415(9) 0.0449(6) Uani 1 1 d . . .
Cl3 Cl 0.10474(5) 0.3012(2) 0.35902(10) 0.0473(6) Uani 1 1 d . . .
C1 C 0.07739(18) -0.1515(8) 0.2810(3) 0.032(2) Uani 1 1 d . . .
C2 C 0.08583(19) -0.2935(8) 0.2673(3) 0.036(2) Uani 1 1 d . . .
H2 H 0.1059 -0.3128 0.2497 0.043 Uiso 1 1 calc R . .
C3 C 0.0647(2) -0.4072(9) 0.2796(3) 0.041(2) Uani 1 1 d . . .
H3 H 0.0710 -0.5041 0.2710 0.050 Uiso 1 1 calc R . .
C4 C 0.0352(2) -0.3838(9) 0.3038(3) 0.041(2) Uani 1 1 d . . .
C5 C 0.02623(18) -0.2403(9) 0.3173(3) 0.035(2) Uani 1 1 d . . .
C6 C 0.04774(18) -0.1271(9) 0.3061(3) 0.035(2) Uani 1 1 d . . .
H6 H 0.0419 -0.0305 0.3159 0.042 Uiso 1 1 calc R . .
C7 C 0.0128(2) -0.5100(9) 0.3178(4) 0.058(3) Uani 1 1 d . . .
H7A H 0.0219 -0.6006 0.3032 0.086 Uiso 1 1 calc R . .
H7B H -0.0088 -0.4928 0.3015 0.086 Uiso 1 1 calc R . .
H7C H 0.0110 -0.5178 0.3579 0.086 Uiso 1 1 calc R . .
C8 C -0.00612(19) -0.2087(9) 0.3421(3) 0.051(2) Uani 1 1 d . . .
H8A H -0.0074 -0.1051 0.3516 0.076 Uiso 1 1 calc R . .
H8B H -0.0087 -0.2675 0.3754 0.076 Uiso 1 1 calc R . .
H8C H -0.0235 -0.2328 0.3156 0.076 Uiso 1 1 calc R . .
C9 C 0.0921(2) -0.0669(9) 0.1493(3) 0.052(2) Uani 1 1 d . . .
H9A H 0.1146 -0.0989 0.1436 0.079 Uiso 1 1 calc R . .
H9B H 0.0839 -0.0192 0.1159 0.079 Uiso 1 1 calc R . .
H9C H 0.0785 -0.1514 0.1577 0.079 Uiso 1 1 calc R . .
C10 C 0.1243(2) 0.2005(9) 0.2013(4) 0.063(3) Uani 1 1 d . . .
H10A H 0.1240 0.2660 0.2332 0.094 Uiso 1 1 calc R . .
H10B H 0.1210 0.2571 0.1675 0.094 Uiso 1 1 calc R . .
H10C H 0.1454 0.1506 0.2001 0.094 Uiso 1 1 calc R . .
C11 C 0.0515(2) 0.1600(9) 0.2091(4) 0.060(3) Uani 1 1 d . . .
H11A H 0.0339 0.0892 0.2139 0.090 Uiso 1 1 calc R . .
H11B H 0.0481 0.2126 0.1744 0.090 Uiso 1 1 calc R . .
H11C H 0.0516 0.2292 0.2398 0.090 Uiso 1 1 calc R . .
C12A C 0.1365(5) 0.4331(14) 0.5241(7) 0.033(4) Uani 0.537(7) 1 d PGD A 1
C13A C 0.1438(4) 0.2875(14) 0.5145(5) 0.040(4) Uani 0.537(7) 1 d PGD A 1
H13A H 0.1363 0.2416 0.4817 0.048 Uiso 0.537(7) 1 calc PR A 1
C14A C 0.1620(3) 0.2089(10) 0.5529(5) 0.038(4) Uani 0.537(7) 1 d PGD A 1
C15A C 0.1730(3) 0.2760(11) 0.6009(4) 0.035(4) Uani 0.537(7) 1 d PGD A 1
C16A C 0.1657(3) 0.4216(11) 0.6106(4) 0.048(4) Uani 0.537(7) 1 d PGD A 1
H16A H 0.1732 0.4674 0.6434 0.058 Uiso 0.537(7) 1 calc PR A 1
C17A C 0.1475(4) 0.5001(10) 0.5722(6) 0.040(4) Uani 0.537(7) 1 d PGD A 1
H17A H 0.1425 0.5996 0.5788 0.048 Uiso 0.537(7) 1 calc PR A 1
C18A C 0.1700(4) 0.0561(17) 0.5413(7) 0.066(4) Uani 0.537(7) 1 d PD A 1
H18A H 0.1933 0.0474 0.5339 0.098 Uiso 0.537(7) 1 calc PR A 1
H18B H 0.1574 0.0231 0.5090 0.098 Uiso 0.537(7) 1 calc PR A 1
H18C H 0.1645 -0.0042 0.5731 0.098 Uiso 0.537(7) 1 calc PR A 1
C19A C 0.1919(5) 0.193(2) 0.6452(7) 0.066(5) Uani 0.537(7) 1 d PD A 1
H19A H 0.1789 0.1109 0.6580 0.099 Uiso 0.537(7) 1 calc PR A 1
H19B H 0.1967 0.2586 0.6762 0.099 Uiso 0.537(7) 1 calc PR A 1
H19C H 0.2124 0.1571 0.6300 0.099 Uiso 0.537(7) 1 calc PR A 1
C12B C 0.1321(8) 0.392(2) 0.5145(10) 0.033(4) Uani 0.463(7) 1 d PD A 2
C13B C 0.1442(5) 0.4332(19) 0.5665(9) 0.040(4) Uani 0.463(7) 1 d PD A 2
H13B H 0.1402 0.5298 0.5787 0.048 Uiso 0.463(7) 1 calc PR A 2
C14B C 0.1616(5) 0.3404(17) 0.6009(7) 0.038(4) Uani 0.463(7) 1 d PD A 2
C15B C 0.1666(5) 0.1981(17) 0.5836(7) 0.035(4) Uani 0.463(7) 1 d PD A 2
C16B C 0.1551(5) 0.158(2) 0.5322(7) 0.048(4) Uani 0.463(7) 1 d PD A 2
H16B H 0.1595 0.0618 0.5196 0.058 Uiso 0.463(7) 1 calc PR A 2
C17B C 0.1373(6) 0.250(2) 0.4979(8) 0.040(4) Uani 0.463(7) 1 d PD A 2
H17B H 0.1290 0.2162 0.4636 0.048 Uiso 0.463(7) 1 calc PR A 2
C18B C 0.1726(5) 0.396(2) 0.6552(7) 0.066(4) Uani 0.463(7) 1 d PD A 2
H18D H 0.1964 0.4071 0.6554 0.098 Uiso 0.463(7) 1 calc PR A 2
H18E H 0.1664 0.3266 0.6839 0.098 Uiso 0.463(7) 1 calc PR A 2
H18F H 0.1624 0.4903 0.6622 0.098 Uiso 0.463(7) 1 calc PR A 2
C19B C 0.1861(6) 0.092(2) 0.6196(8) 0.066(5) Uani 0.463(7) 1 d PD A 2
H19D H 0.1941 0.0116 0.5968 0.099 Uiso 0.463(7) 1 calc PR A 2
H19E H 0.1719 0.0523 0.6482 0.099 Uiso 0.463(7) 1 calc PR A 2
H19F H 0.2045 0.1425 0.6368 0.099 Uiso 0.463(7) 1 calc PR A 2
C20 C 0.0599(2) 0.4497(12) 0.5565(4) 0.089(4) Uani 1 1 d . . .
H20A H 0.0584 0.3539 0.5389 0.134 Uiso 1 1 calc R A .
H20B H 0.0380 0.4843 0.5654 0.134 Uiso 1 1 calc R . .
H20C H 0.0731 0.4422 0.5903 0.134 Uiso 1 1 calc R . .
C21 C 0.05236(18) 0.6171(9) 0.4491(3) 0.045(2) Uani 1 1 d . . .
H21A H 0.0608 0.6998 0.4282 0.068 Uiso 1 1 calc R A .
H21B H 0.0304 0.6400 0.4621 0.068 Uiso 1 1 calc R . .
H21C H 0.0514 0.5308 0.4254 0.068 Uiso 1 1 calc R . .
C22 C 0.0870(2) 0.7578(10) 0.5439(4) 0.075(3) Uani 1 1 d . . .
H22A H 0.0980 0.7402 0.5793 0.112 Uiso 1 1 calc R A .
H22B H 0.0662 0.8072 0.5500 0.112 Uiso 1 1 calc R . .
H22C H 0.1008 0.8191 0.5209 0.112 Uiso 1 1 calc R . .
C23A C 0.1866(3) 0.3599(16) 0.3665(5) 0.036(3) Uani 0.582(7) 1 d PGD A 1
C24A C 0.1833(3) 0.3911(12) 0.3107(6) 0.034(4) Uani 0.582(7) 1 d PGD A 1
H24A H 0.1715 0.4748 0.2991 0.041 Uiso 0.582(7) 1 calc PR A 1
C25A C 0.1973(3) 0.2997(11) 0.2720(4) 0.037(3) Uani 0.582(7) 1 d PGD A 1
H25A H 0.1950 0.3210 0.2339 0.045 Uiso 0.582(7) 1 calc PR A 1
C26A C 0.2146(3) 0.1772(11) 0.2891(4) 0.035(4) Uani 0.582(7) 1 d PGD A 1
C27A C 0.2179(3) 0.1461(11) 0.3448(4) 0.031(3) Uani 0.582(7) 1 d PGD A 1
C28A C 0.2039(4) 0.2374(15) 0.3835(3) 0.041(4) Uani 0.582(7) 1 d PGD A 1
H28A H 0.2061 0.2161 0.4216 0.049 Uiso 0.582(7) 1 calc PR A 1
C29A C 0.2310(4) 0.0825(17) 0.2454(6) 0.056(4) Uani 0.582(7) 1 d PD A 1
H29A H 0.2223 -0.0167 0.2471 0.084 Uiso 0.582(7) 1 calc PR A 1
H29B H 0.2546 0.0802 0.2524 0.084 Uiso 0.582(7) 1 calc PR A 1
H29C H 0.2267 0.1236 0.2088 0.084 Uiso 0.582(7) 1 calc PR A 1
C30A C 0.2355(4) 0.0156(15) 0.3644(6) 0.053(3) Uani 0.582(7) 1 d PD A 1
H30A H 0.2304 -0.0667 0.3401 0.080 Uiso 0.582(7) 1 calc PR A 1
H30B H 0.2287 -0.0076 0.4019 0.080 Uiso 0.582(7) 1 calc PR A 1
H30C H 0.2590 0.0344 0.3643 0.080 Uiso 0.582(7) 1 calc PR A 1
C23B C 0.1902(6) 0.346(3) 0.3742(10) 0.036(3) Uani 0.418(7) 1 d PD A 2
C24B C 0.1987(6) 0.213(3) 0.3985(9) 0.034(4) Uani 0.418(7) 1 d PD A 2
H24B H 0.1934 0.1961 0.4359 0.041 Uiso 0.418(7) 1 calc PR A 2
C25B C 0.2147(5) 0.103(2) 0.3692(7) 0.037(3) Uani 0.418(7) 1 d PD A 2
H25B H 0.2221 0.0174 0.3873 0.045 Uiso 0.418(7) 1 calc PR A 2
C26B C 0.2198(6) 0.122(2) 0.3131(7) 0.035(4) Uani 0.418(7) 1 d PD A 2
C27B C 0.2075(6) 0.247(2) 0.2876(8) 0.031(3) Uani 0.418(7) 1 d PD A 2
C28B C 0.1934(6) 0.358(2) 0.3173(9) 0.041(4) Uani 0.418(7) 1 d PD A 2
H28B H 0.1859 0.4431 0.2990 0.049 Uiso 0.418(7) 1 calc PR A 2
C29B C 0.2371(5) 0.005(2) 0.2793(8) 0.056(4) Uani 0.418(7) 1 d PD A 2
H29D H 0.2538 0.0503 0.2566 0.084 Uiso 0.418(7) 1 calc PR A 2
H29E H 0.2212 -0.0450 0.2555 0.084 Uiso 0.418(7) 1 calc PR A 2
H29F H 0.2474 -0.0661 0.3043 0.084 Uiso 0.418(7) 1 calc PR A 2
C30B C 0.2105(5) 0.268(2) 0.2278(7) 0.053(3) Uani 0.418(7) 1 d PD A 2
H30D H 0.2003 0.3602 0.2171 0.080 Uiso 0.418(7) 1 calc PR A 2
H30E H 0.1996 0.1875 0.2083 0.080 Uiso 0.418(7) 1 calc PR A 2
H30F H 0.2336 0.2698 0.2180 0.080 Uiso 0.418(7) 1 calc PR A 2
C31 C 0.18670(19) 0.7234(8) 0.4730(4) 0.052(3) Uani 1 1 d . . .
H31A H 0.1769 0.7832 0.4438 0.078 Uiso 1 1 calc R A .
H31B H 0.2030 0.7810 0.4932 0.078 Uiso 1 1 calc R . .
H31C H 0.1697 0.6915 0.4983 0.078 Uiso 1 1 calc R . .
C32 C 0.23747(18) 0.6238(9) 0.3928(4) 0.053(3) Uani 1 1 d . . .
H32A H 0.2472 0.5390 0.3748 0.080 Uiso 1 1 calc R A .
H32B H 0.2545 0.6786 0.4124 0.080 Uiso 1 1 calc R . .
H32C H 0.2271 0.6864 0.3650 0.080 Uiso 1 1 calc R . .
C33 C 0.22773(19) 0.4535(9) 0.4965(3) 0.053(2) Uani 1 1 d . . .
H33A H 0.2116 0.4103 0.5210 0.079 Uiso 1 1 calc R A .
H33B H 0.2423 0.5171 0.5179 0.079 Uiso 1 1 calc R . .
H33C H 0.2405 0.3760 0.4793 0.079 Uiso 1 1 calc R . .
C34 C 0.0212(3) 0.1874(12) 0.4196(5) 0.115(5) Uani 1 1 d . . .
H34A H 0.0363 0.2060 0.3896 0.172 Uiso 1 1 calc R . .
H34B H 0.0169 0.2785 0.4392 0.172 Uiso 1 1 calc R . .
H34C H 0.0007 0.1485 0.4045 0.172 Uiso 1 1 calc R . .
C35 C 0.0356(3) 0.0814(13) 0.4578(5) 0.091(4) Uani 1 1 d . . .
H35A H 0.0565 0.1211 0.4722 0.109 Uiso 1 1 calc R . .
H35B H 0.0406 -0.0088 0.4373 0.109 Uiso 1 1 calc R . .
C36 C 0.0141(2) 0.0426(12) 0.5062(4) 0.083(4) Uani 1 1 d . . .
H36A H 0.0275 -0.0111 0.5336 0.100 Uiso 1 1 calc R . .
H36B H 0.0069 0.1342 0.5238 0.100 Uiso 1 1 calc R . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.116(6) . ?
Bi1 Cl1 2.470(2) . ?
Bi1 Cl2 2.550(2) . ?
Bi1 Cl3 3.057(2) . ?
Bi2 N2 2.137(6) . ?
Bi2 N3 2.141(6) . ?
Bi2 Cl3 2.5808(19) . ?
N1 C1 1.431(9) . ?
N1 Si1 1.746(6) . ?
N2 C12B 1.453(18) . ?
N2 C12A 1.471(10) . ?
N2 Si2 1.743(6) . ?
N3 C23A 1.426(9) . ?
N3 C23B 1.449(19) . ?
N3 Si3 1.748(6) . ?
Si1 C9 1.850(8) . ?
Si1 C11 1.853(8) . ?
Si1 C10 1.863(8) . ?
Si2 C21 1.840(8) . ?
Si2 C20 1.862(9) . ?
Si2 C22 1.862(9) . ?
Si3 C32 1.851(8) . ?
Si3 C31 1.851(8) . ?
Si3 C33 1.860(8) . ?
C1 C6 1.386(10) . ?
C1 C2 1.391(10) . ?
C2 C3 1.391(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(11) . ?
C4 C7 1.519(10) . ?
C5 C6 1.392(10) . ?
C5 C8 1.493(10) . ?
C6 H6 0.9500 . ?
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 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.469(16) . ?
C15A C16A 1.3900 . ?
C15A C19A 1.522(13) . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C12B C17B 1.380(15) . ?
C12B C13B 1.404(15) . ?
C13B C14B 1.386(15) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.388(15) . ?
C14B C18B 1.479(19) . ?
C15B C16B 1.382(15) . ?
C15B C19B 1.529(16) . ?
C16B C17B 1.388(15) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C29A 1.536(12) . ?
C27A C28A 1.3900 . ?
C27A C30A 1.473(16) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C23B C28B 1.396(16) . ?
C23B C24B 1.397(16) . ?
C24B C25B 1.402(16) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(16) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.389(16) . ?
C26B C29B 1.537(17) . ?
C27B C28B 1.383(16) . ?
C27B C30B 1.47(2) . ?
C28B H28B 0.9500 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.464(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C36 1.425(19) 5_556 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
N1 Bi1 Cl1 95.23(17) . . ?
N1 Bi1 Cl2 94.70(16) . . ?
Cl1 Bi1 Cl2 89.60(7) . . ?
N1 Bi1 Cl3 91.54(16) . . ?
Cl1 Bi1 Cl3 83.37(6) . . ?
Cl2 Bi1 Cl3 171.00(7) . . ?
N2 Bi2 N3 95.7(2) . . ?
N2 Bi2 Cl3 97.93(17) . . ?
N3 Bi2 Cl3 94.61(16) . . ?
C1 N1 Si1 117.8(5) . . ?
C1 N1 Bi1 121.3(4) . . ?
Si1 N1 Bi1 120.7(3) . . ?
C12B N2 C12A 18.9(12) . . ?
C12B N2 Si2 120.1(14) . . ?
C12A N2 Si2 116.0(10) . . ?
C12B N2 Bi2 119.3(13) . . ?
C12A N2 Bi2 124.3(10) . . ?
Si2 N2 Bi2 119.2(3) . . ?
C23A N3 C23B 10.8(16) . . ?
C23A N3 Si3 118.5(7) . . ?
C23B N3 Si3 112.6(12) . . ?
C23A N3 Bi2 115.9(7) . . ?
C23B N3 Bi2 124.6(12) . . ?
Si3 N3 Bi2 120.9(3) . . ?
N1 Si1 C9 109.1(3) . . ?
N1 Si1 C11 110.9(4) . . ?
C9 Si1 C11 110.8(4) . . ?
N1 Si1 C10 106.8(3) . . ?
C9 Si1 C10 110.6(4) . . ?
C11 Si1 C10 108.7(4) . . ?
N2 Si2 C21 107.2(3) . . ?
N2 Si2 C20 109.2(4) . . ?
C21 Si2 C20 110.4(4) . . ?
N2 Si2 C22 112.2(4) . . ?
C21 Si2 C22 107.4(4) . . ?
C20 Si2 C22 110.3(5) . . ?
N3 Si3 C32 109.3(4) . . ?
N3 Si3 C31 108.1(3) . . ?
C32 Si3 C31 109.0(4) . . ?
N3 Si3 C33 112.3(3) . . ?
C32 Si3 C33 107.8(4) . . ?
C31 Si3 C33 110.3(4) . . ?
Bi2 Cl3 Bi1 131.66(8) . . ?
C6 C1 C2 118.6(7) . . ?
C6 C1 N1 119.8(7) . . ?
C2 C1 N1 121.5(7) . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 122.1(8) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 C7 121.1(8) . . ?
C5 C4 C7 120.0(8) . . ?
C6 C5 C4 119.0(7) . . ?
C6 C5 C8 120.2(8) . . ?
C4 C5 C8 120.8(7) . . ?
C1 C6 C5 121.9(7) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A N2 116.1(9) . . ?
C17A C12A N2 123.7(9) . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C18A 120.9(10) . . ?
C13A C14A C18A 119.0(10) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A C19A 122.0(9) . . ?
C16A C15A C19A 117.9(9) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C17B C12B C13B 117.6(15) . . ?
C17B C12B N2 126.4(15) . . ?
C13B C12B N2 116.0(16) . . ?
C14B C13B C12B 123.4(15) . . ?
C14B C13B H13B 118.3 . . ?
C12B C13B H13B 118.3 . . ?
C13B C14B C15B 118.2(13) . . ?
C13B C14B C18B 118.5(14) . . ?
C15B C14B C18B 123.2(14) . . ?
C16B C15B C14B 118.4(14) . . ?
C16B C15B C19B 121.0(15) . . ?
C14B C15B C19B 120.5(14) . . ?
C15B C16B C17B 123.3(16) . . ?
C15B C16B H16B 118.3 . . ?
C17B C16B H16B 118.3 . . ?
C12B C17B C16B 118.9(15) . . ?
C12B C17B H17B 120.5 . . ?
C16B C17B H17B 120.5 . . ?
C14B C18B H18D 109.5 . . ?
C14B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C14B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C15B C19B H19D 109.5 . . ?
C15B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C15B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A N3 121.4(10) . . ?
C28A C23A N3 118.0(10) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A C29A 121.3(9) . . ?
C25A C26A C29A 118.6(9) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A C30A 121.5(10) . . ?
C28A C27A C30A 118.5(10) . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C28B C23B C24B 117.6(16) . . ?
C28B C23B N3 122(2) . . ?
C24B C23B N3 119.9(19) . . ?
C23B C24B C25B 121.8(17) . . ?
C23B C24B H24B 119.1 . . ?
C25B C24B H24B 119.1 . . ?
C26B C25B C24B 119.0(16) . . ?
C26B C25B H25B 120.5 . . ?
C24B C25B H25B 120.5 . . ?
C27B C26B C25B 118.9(15) . . ?
C27B C26B C29B 120.3(14) . . ?
C25B C26B C29B 120.7(15) . . ?
C28B C27B C26B 121.5(15) . . ?
C28B C27B C30B 117.4(16) . . ?
C26B C27B C30B 121.0(15) . . ?
C27B C28B C23B 120.3(16) . . ?
C27B C28B H28B 119.8 . . ?
C23B C28B H28B 119.8 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 114.3(9) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C36 C35 116.2(12) 5_556 . ?
C36 C36 H36A 108.2 5_556 . ?
C35 C36 H36A 108.2 . . ?
C36 C36 H36B 108.2 5_556 . ?
C35 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Bi1 N1 C1 -26.6(5) . . . . ?
Cl2 Bi1 N1 C1 63.4(5) . . . . ?
Cl3 Bi1 N1 C1 -110.1(5) . . . . ?
Cl1 Bi1 N1 Si1 157.5(3) . . . . ?
Cl2 Bi1 N1 Si1 -112.5(3) . . . . ?
Cl3 Bi1 N1 Si1 74.0(3) . . . . ?
N3 Bi2 N2 C12B -26.1(13) . . . . ?
Cl3 Bi2 N2 C12B 69.4(12) . . . . ?
N3 Bi2 N2 C12A -4.5(9) . . . . ?
Cl3 Bi2 N2 C12A 90.9(8) . . . . ?
N3 Bi2 N2 Si2 167.5(4) . . . . ?
Cl3 Bi2 N2 Si2 -97.1(3) . . . . ?
N2 Bi2 N3 C23A 131.8(8) . . . . ?
Cl3 Bi2 N3 C23A 33.3(8) . . . . ?
N2 Bi2 N3 C23B 124.2(14) . . . . ?
Cl3 Bi2 N3 C23B 25.8(14) . . . . ?
N2 Bi2 N3 Si3 -72.8(4) . . . . ?
Cl3 Bi2 N3 Si3 -171.2(3) . . . . ?
C1 N1 Si1 C9 -55.6(6) . . . . ?
Bi1 N1 Si1 C9 120.4(4) . . . . ?
C1 N1 Si1 C11 66.7(6) . . . . ?
Bi1 N1 Si1 C11 -117.3(4) . . . . ?
C1 N1 Si1 C10 -175.1(6) . . . . ?
Bi1 N1 Si1 C10 0.9(5) . . . . ?
C12B N2 Si2 C21 -144.1(11) . . . . ?
C12A N2 Si2 C21 -165.1(8) . . . . ?
Bi2 N2 Si2 C21 22.2(5) . . . . ?
C12B N2 Si2 C20 -24.4(12) . . . . ?
C12A N2 Si2 C20 -45.4(9) . . . . ?
Bi2 N2 Si2 C20 141.9(5) . . . . ?
C12B N2 Si2 C22 98.2(12) . . . . ?
C12A N2 Si2 C22 77.2(9) . . . . ?
Bi2 N2 Si2 C22 -95.5(5) . . . . ?
C23A N3 Si3 C32 41.7(9) . . . . ?
C23B N3 Si3 C32 51.8(13) . . . . ?
Bi2 N3 Si3 C32 -113.1(4) . . . . ?
C23A N3 Si3 C31 160.3(9) . . . . ?
C23B N3 Si3 C31 170.4(13) . . . . ?
Bi2 N3 Si3 C31 5.5(5) . . . . ?
C23A N3 Si3 C33 -77.8(9) . . . . ?
C23B N3 Si3 C33 -67.8(13) . . . . ?
Bi2 N3 Si3 C33 127.4(4) . . . . ?
N2 Bi2 Cl3 Bi1 -104.58(19) . . . . ?
N3 Bi2 Cl3 Bi1 -8.19(19) . . . . ?
N1 Bi1 Cl3 Bi2 -156.44(19) . . . . ?
Cl1 Bi1 Cl3 Bi2 108.47(12) . . . . ?
Cl2 Bi1 Cl3 Bi2 69.6(4) . . . . ?
Si1 N1 C1 C6 -84.4(8) . . . . ?
Bi1 N1 C1 C6 99.6(7) . . . . ?
Si1 N1 C1 C2 94.2(7) . . . . ?
Bi1 N1 C1 C2 -81.8(8) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
N1 C1 C2 C3 -179.5(7) . . . . ?
C1 C2 C3 C4 1.6(12) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C2 C3 C4 C7 -178.9(7) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C7 C4 C5 C6 177.4(7) . . . . ?
C3 C4 C5 C8 178.0(7) . . . . ?
C7 C4 C5 C8 -3.9(11) . . . . ?
C2 C1 C6 C5 -0.6(11) . . . . ?
N1 C1 C6 C5 178.1(6) . . . . ?
C4 C5 C6 C1 1.4(11) . . . . ?
C8 C5 C6 C1 -177.3(7) . . . . ?
C12B N2 C12A C13A 16(6) . . . . ?
Si2 N2 C12A C13A 122.8(8) . . . . ?
Bi2 N2 C12A C13A -65.0(13) . . . . ?
C12B N2 C12A C17A -160(8) . . . . ?
Si2 N2 C12A C17A -52.6(15) . . . . ?
Bi2 N2 C12A C17A 119.6(10) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
N2 C12A C13A C14A -175.5(19) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C18A -178.7(13) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C18A C14A C15A C16A 178.7(14) . . . . ?
C13A C14A C15A C19A 177.7(16) . . . . ?
C18A C14A C15A C19A -3.6(17) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C19A C15A C16A C17A -177.8(16) . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
N2 C12A C17A C16A 175(2) . . . . ?
C12A N2 C12B C17B -160(9) . . . . ?
Si2 N2 C12B C17B 118(2) . . . . ?
Bi2 N2 C12B C17B -49(3) . . . . ?
C12A N2 C12B C13B 20(5) . . . . ?
Si2 N2 C12B C13B -63(2) . . . . ?
Bi2 N2 C12B C13B 131.0(16) . . . . ?
C17B C12B C13B C14B 2(3) . . . . ?
N2 C12B C13B C14B -178(3) . . . . ?
C12B C13B C14B C15B -2(3) . . . . ?
C12B C13B C14B C18B -179(2) . . . . ?
C13B C14B C15B C16B 2(3) . . . . ?
C18B C14B C15B C16B 180(2) . . . . ?
C13B C14B C15B C19B 179(2) . . . . ?
C18B C14B C15B C19B -4(3) . . . . ?
C14B C15B C16B C17B -3(4) . . . . ?
C19B C15B C16B C17B 180(2) . . . . ?
C13B C12B C17B C16B -2(3) . . . . ?
N2 C12B C17B C16B 178(3) . . . . ?
C15B C16B C17B C12B 3(3) . . . . ?
C23B N3 C23A C24A -163(9) . . . . ?
Si3 N3 C23A C24A -103.4(9) . . . . ?
Bi2 N3 C23A C24A 52.7(10) . . . . ?
C23B N3 C23A C28A 9(8) . . . . ?
Si3 N3 C23A C28A 67.9(11) . . . . ?
Bi2 N3 C23A C28A -136.1(6) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
N3 C23A C24A C25A 171.1(13) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C24A C25A C26A C29A -177.3(13) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C29A C26A C27A C28A 177.2(13) . . . . ?
C25A C26A C27A C30A 178.7(12) . . . . ?
C29A C26A C27A C30A -4.1(14) . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C30A C27A C28A C23A -178.7(12) . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
N3 C23A C28A C27A -171.4(13) . . . . ?
C23A N3 C23B C28B 23(8) . . . . ?
Si3 N3 C23B C28B -102(2) . . . . ?
Bi2 N3 C23B C28B 63(3) . . . . ?
C23A N3 C23B C24B -152(10) . . . . ?
Si3 N3 C23B C24B 83(2) . . . . ?
Bi2 N3 C23B C24B -113.1(18) . . . . ?
C28B C23B C24B C25B 10(3) . . . . ?
N3 C23B C24B C25B -174(2) . . . . ?
C23B C24B C25B C26B -6(3) . . . . ?
C24B C25B C26B C27B -3(4) . . . . ?
C24B C25B C26B C29B -180(2) . . . . ?
C25B C26B C27B C28B 7(4) . . . . ?
C29B C26B C27B C28B -176(2) . . . . ?
C25B C26B C27B C30B -176(2) . . . . ?
C29B C26B C27B C30B 1(4) . . . . ?
C26B C27B C28B C23B -2(4) . . . . ?
C30B C27B C28B C23B -179(2) . . . . ?
C24B C23B C28B C27B -6(3) . . . . ?
N3 C23B C28B C27B 178(2) . . . . ?
C34 C35 C36 C36 70.5(17) . . . 5_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.229
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.138
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt30b
_database_code_depnum_ccdc_archive 'CCDC 1447901'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 N Si Li O'
_chemical_formula_sum            'C14 H24 Li N O Si'
_chemical_formula_weight         257.37

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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.4715(7)
_cell_length_b                   13.3538(7)
_cell_length_c                   11.6454(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.112(2)
_cell_angle_gamma                90.00
_cell_volume                     1558.57(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3601
_cell_measurement_theta_min      5.033
_cell_measurement_theta_max      52.717

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22782
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         30.00
_reflns_number_total             4540
_reflns_number_gt                2942
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.2538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4540
_refine_ls_number_parameters     189
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Li1 Li 0.4720(3) 0.0580(2) 0.0634(3) 0.0330(6) Uani 1 1 d . . .
N1 N 0.61783(13) 0.07472(9) 0.01738(12) 0.0266(3) Uani 1 1 d . . .
Si1 Si 0.58511(4) 0.18161(3) -0.07479(4) 0.02787(13) Uani 1 1 d . A .
C1 C 0.70701(19) 0.28391(13) 0.01417(19) 0.0431(5) Uani 1 1 d . . .
H1A H 0.7091 0.2972 0.0979 0.065 Uiso 1 1 calc R A .
H1B H 0.6799 0.3448 -0.0396 0.065 Uiso 1 1 calc R . .
H1C H 0.7960 0.2635 0.0309 0.065 Uiso 1 1 calc R . .
C2 C 0.5769(2) 0.16575(15) -0.23893(18) 0.0462(5) Uani 1 1 d . . .
H2A H 0.6649 0.1461 -0.2258 0.069 Uiso 1 1 calc R A .
H2B H 0.5499 0.2291 -0.2873 0.069 Uiso 1 1 calc R . .
H2C H 0.5116 0.1137 -0.2892 0.069 Uiso 1 1 calc R . .
C3 C 0.41826(17) 0.22917(13) -0.10824(17) 0.0365(4) Uani 1 1 d . . .
H3A H 0.3514 0.1763 -0.1500 0.055 Uiso 1 1 calc R A .
H3B H 0.3936 0.2872 -0.1669 0.055 Uiso 1 1 calc R . .
H3C H 0.4223 0.2489 -0.0253 0.055 Uiso 1 1 calc R . .
C4 C 0.74921(16) 0.04503(10) 0.10204(15) 0.0254(3) Uani 1 1 d . . .
C5 C 0.85421(17) 0.05300(12) 0.07271(16) 0.0314(4) Uani 1 1 d . A .
H5 H 0.8362 0.0806 -0.0095 0.038 Uiso 1 1 calc R . .
C6 C 0.98333(17) 0.02195(12) 0.15955(17) 0.0354(4) Uani 1 1 d . . .
H6 H 1.0508 0.0295 0.1353 0.042 Uiso 1 1 calc R A .
C7 C 1.01654(17) -0.01988(11) 0.28106(16) 0.0323(4) Uani 1 1 d . A .
C8 C 0.91417(18) -0.02884(11) 0.31127(16) 0.0320(4) Uani 1 1 d . . .
H8 H 0.9331 -0.0571 0.3934 0.038 Uiso 1 1 calc R A .
C9 C 0.78487(17) 0.00213(11) 0.22548(15) 0.0286(3) Uani 1 1 d . A .
H9 H 0.7182 -0.0058 0.2508 0.034 Uiso 1 1 calc R . .
C10 C 1.15583(19) -0.05642(14) 0.37407(19) 0.0452(5) Uani 1 1 d . . .
H10A H 1.1638 -0.1270 0.3560 0.068 Uiso 1 1 calc R A .
H10B H 1.1735 -0.0493 0.4649 0.068 Uiso 1 1 calc R . .
H10C H 1.2207 -0.0167 0.3617 0.068 Uiso 1 1 calc R . .
O1A O 0.4585(7) 0.1366(5) 0.1922(5) 0.0378(11) Uani 0.822(5) 1 d PD A 1
C11A C 0.3674(4) 0.1205(4) 0.2405(4) 0.0503(10) Uani 0.822(5) 1 d PD A 1
H11A H 0.3287 0.0524 0.2185 0.060 Uiso 0.822(5) 1 calc PR A 1
H11B H 0.2943 0.1703 0.2039 0.060 Uiso 0.822(5) 1 calc PR A 1
C12A C 0.4536(4) 0.1334(3) 0.3880(3) 0.0726(10) Uani 0.822(5) 1 d PD A 1
H12A H 0.3990 0.1491 0.4303 0.087 Uiso 0.822(5) 1 calc PR A 1
H12B H 0.5076 0.0727 0.4293 0.087 Uiso 0.822(5) 1 calc PR A 1
C13A C 0.5392(6) 0.2198(7) 0.3954(7) 0.0610(11) Uani 0.822(5) 1 d PD A 1
H13A H 0.6226 0.2214 0.4809 0.073 Uiso 0.822(5) 1 calc PR A 1
H13B H 0.4914 0.2841 0.3823 0.073 Uiso 0.822(5) 1 calc PR A 1
C14A C 0.5676(10) 0.1993(8) 0.2845(9) 0.0481(11) Uani 0.822(5) 1 d PD A 1
H14A H 0.5711 0.2626 0.2421 0.058 Uiso 0.822(5) 1 calc PR A 1
H14B H 0.6540 0.1641 0.3172 0.058 Uiso 0.822(5) 1 calc PR A 1
O1B O 0.483(3) 0.117(2) 0.218(3) 0.038(5) Uani 0.178(5) 1 d PD A 2
C11B C 0.396(2) 0.1149(18) 0.273(3) 0.0503(10) Uani 0.178(5) 1 d PD A 2
H11C H 0.4135 0.0551 0.3289 0.060 Uiso 0.178(5) 1 calc PR A 2
H11D H 0.3014 0.1127 0.2019 0.060 Uiso 0.178(5) 1 calc PR A 2
C12B C 0.422(2) 0.2089(13) 0.3527(16) 0.0726(10) Uani 0.178(5) 1 d PD A 2
H12C H 0.3640 0.2647 0.2991 0.087 Uiso 0.178(5) 1 calc PR A 2
H12D H 0.4080 0.1980 0.4294 0.087 Uiso 0.178(5) 1 calc PR A 2
C13B C 0.565(3) 0.228(4) 0.394(4) 0.0610(11) Uani 0.178(5) 1 d PD A 2
H13C H 0.6253 0.1831 0.4663 0.073 Uiso 0.178(5) 1 calc PR A 2
H13D H 0.5904 0.2989 0.4223 0.073 Uiso 0.178(5) 1 calc PR A 2
C14B C 0.567(5) 0.206(4) 0.268(5) 0.0481(11) Uani 0.178(5) 1 d PD A 2
H14C H 0.5296 0.2626 0.2059 0.058 Uiso 0.178(5) 1 calc PR A 2
H14D H 0.6588 0.1923 0.2853 0.058 Uiso 0.178(5) 1 calc PR A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Li1 O1A 1.898(5) . ?
Li1 O1B 1.91(2) . ?
Li1 N1 2.002(3) . ?
Li1 N1 2.036(3) 3_655 ?
Li1 Li1 2.432(5) 3_655 ?
Li1 C4 2.700(3) 3_655 ?
Li1 Si1 3.005(3) . ?
N1 C4 1.3982(19) . ?
N1 Si1 1.7142(13) . ?
N1 Li1 2.036(3) 3_655 ?
Si1 C1 1.8668(18) . ?
Si1 C3 1.8689(17) . ?
Si1 C2 1.8794(18) . ?
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 C5 1.407(2) . ?
C4 C9 1.411(2) . ?
C4 Li1 2.700(3) 3_655 ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(2) . ?
C7 C10 1.510(2) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O1A C11A 1.424(4) . ?
O1A C14A 1.454(5) . ?
C11A C12A 1.518(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.491(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.502(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
O1B C11B 1.427(16) . ?
O1B C14B 1.463(17) . ?
C11B C12B 1.505(16) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.498(18) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.507(17) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?

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
O1A Li1 O1B 11.8(9) . . ?
O1A Li1 N1 123.4(3) . . ?
O1B Li1 N1 121.7(10) . . ?
O1A Li1 N1 129.0(3) . 3_655 ?
O1B Li1 N1 125.5(9) . 3_655 ?
N1 Li1 N1 105.93(13) . 3_655 ?
O1A Li1 Li1 168.4(3) . 3_655 ?
O1B Li1 Li1 156.7(8) . 3_655 ?
N1 Li1 Li1 53.61(11) . 3_655 ?
N1 Li1 Li1 52.32(10) 3_655 3_655 ?
O1A Li1 C4 115.9(2) . 3_655 ?
O1B Li1 C4 119.3(9) . 3_655 ?
N1 Li1 C4 118.91(13) . 3_655 ?
N1 Li1 C4 30.43(6) 3_655 3_655 ?
Li1 Li1 C4 71.10(13) 3_655 3_655 ?
O1A Li1 Si1 110.0(2) . . ?
O1B Li1 Si1 115.5(9) . . ?
N1 Li1 Si1 32.93(6) . . ?
N1 Li1 Si1 118.95(12) 3_655 . ?
Li1 Li1 Si1 73.41(13) 3_655 . ?
C4 Li1 Si1 113.49(10) 3_655 . ?
C4 N1 Si1 120.68(10) . . ?
C4 N1 Li1 122.27(13) . . ?
Si1 N1 Li1 107.67(11) . . ?
C4 N1 Li1 102.05(12) . 3_655 ?
Si1 N1 Li1 121.87(10) . 3_655 ?
Li1 N1 Li1 74.07(13) . 3_655 ?
N1 Si1 C1 112.65(7) . . ?
N1 Si1 C3 107.67(7) . . ?
C1 Si1 C3 106.36(8) . . ?
N1 Si1 C2 115.49(8) . . ?
C1 Si1 C2 107.47(9) . . ?
C3 Si1 C2 106.67(8) . . ?
N1 Si1 Li1 39.40(7) . . ?
C1 Si1 Li1 120.44(8) . . ?
C3 Si1 Li1 68.48(8) . . ?
C2 Si1 Li1 131.44(8) . . ?
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 . . ?
N1 C4 C5 124.32(14) . . ?
N1 C4 C9 120.82(14) . . ?
C5 C4 C9 114.84(15) . . ?
N1 C4 Li1 47.53(9) . 3_655 ?
C5 C4 Li1 118.94(12) . 3_655 ?
C9 C4 Li1 103.07(11) . 3_655 ?
C6 C5 C4 122.42(15) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 121.84(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 116.52(15) . . ?
C8 C7 C10 121.45(16) . . ?
C6 C7 C10 122.00(17) . . ?
C7 C8 C9 122.17(15) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 122.20(16) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11A O1A C14A 109.2(3) . . ?
C11A O1A Li1 125.9(4) . . ?
C14A O1A Li1 122.1(5) . . ?
O1A C11A C12A 103.4(3) . . ?
O1A C11A H11A 111.1 . . ?
C12A C11A H11A 111.1 . . ?
O1A C11A H11B 111.1 . . ?
C12A C11A H11B 111.1 . . ?
H11A C11A H11B 109.1 . . ?
C13A C12A C11A 101.6(4) . . ?
C13A C12A H12A 111.5 . . ?
C11A C12A H12A 111.5 . . ?
C13A C12A H12B 111.5 . . ?
C11A C12A H12B 111.5 . . ?
H12A C12A H12B 109.3 . . ?
C12A C13A C14A 102.8(4) . . ?
C12A C13A H13A 111.2 . . ?
C14A C13A H13A 111.2 . . ?
C12A C13A H13B 111.2 . . ?
C14A C13A H13B 111.2 . . ?
H13A C13A H13B 109.1 . . ?
O1A C14A C13A 105.8(4) . . ?
O1A C14A H14A 110.6 . . ?
C13A C14A H14A 110.6 . . ?
O1A C14A H14B 110.6 . . ?
C13A C14A H14B 110.6 . . ?
H14A C14A H14B 108.7 . . ?
C11B O1B C14B 107.6(16) . . ?
C11B O1B Li1 133(2) . . ?
C14B O1B Li1 116(2) . . ?
O1B C11B C12B 106.9(14) . . ?
O1B C11B H11C 110.3 . . ?
C12B C11B H11C 110.3 . . ?
O1B C11B H11D 110.3 . . ?
C12B C11B H11D 110.3 . . ?
H11C C11B H11D 108.6 . . ?
C13B C12B C11B 101.7(15) . . ?
C13B C12B H12C 111.4 . . ?
C11B C12B H12C 111.4 . . ?
C13B C12B H12D 111.4 . . ?
C11B C12B H12D 111.4 . . ?
H12C C12B H12D 109.3 . . ?
C12B C13B C14B 100.5(18) . . ?
C12B C13B H13C 111.7 . . ?
C14B C13B H13C 111.7 . . ?
C12B C13B H13D 111.7 . . ?
C14B C13B H13D 111.7 . . ?
H13C C13B H13D 109.4 . . ?
O1B C14B C13B 103.7(17) . . ?
O1B C14B H14C 111.0 . . ?
C13B C14B H14C 111.0 . . ?
O1B C14B H14D 111.0 . . ?
C13B C14B H14D 111.0 . . ?
H14C C14B H14D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Li1 N1 C4 71.9(3) . . . . ?
O1B Li1 N1 C4 58.0(10) . . . . ?
N1 Li1 N1 C4 -94.39(16) 3_655 . . . ?
Li1 Li1 N1 C4 -94.39(16) 3_655 . . . ?
C4 Li1 N1 C4 -124.30(13) 3_655 . . . ?
Si1 Li1 N1 C4 146.58(16) . . . . ?
O1A Li1 N1 Si1 -74.7(3) . . . . ?
O1B Li1 N1 Si1 -88.6(9) . . . . ?
N1 Li1 N1 Si1 119.04(12) 3_655 . . . ?
Li1 Li1 N1 Si1 119.04(12) 3_655 . . . ?
C4 Li1 N1 Si1 89.12(13) 3_655 . . . ?
O1A Li1 N1 Li1 166.3(3) . . . 3_655 ?
O1B Li1 N1 Li1 152.4(10) . . . 3_655 ?
N1 Li1 N1 Li1 0.0 3_655 . . 3_655 ?
C4 Li1 N1 Li1 -29.92(8) 3_655 . . 3_655 ?
Si1 Li1 N1 Li1 -119.04(12) . . . 3_655 ?
C4 N1 Si1 C1 -36.29(14) . . . . ?
Li1 N1 Si1 C1 110.92(12) . . . . ?
Li1 N1 Si1 C1 -167.19(13) 3_655 . . . ?
C4 N1 Si1 C3 -153.25(12) . . . . ?
Li1 N1 Si1 C3 -6.04(12) . . . . ?
Li1 N1 Si1 C3 75.85(14) 3_655 . . . ?
C4 N1 Si1 C2 87.72(13) . . . . ?
Li1 N1 Si1 C2 -125.07(12) . . . . ?
Li1 N1 Si1 C2 -43.18(15) 3_655 . . . ?
C4 N1 Si1 Li1 -147.21(17) . . . . ?
Li1 N1 Si1 Li1 81.89(15) 3_655 . . . ?
O1A Li1 Si1 N1 121.0(3) . . . . ?
O1B Li1 Si1 N1 109.6(9) . . . . ?
N1 Li1 Si1 N1 -73.90(15) 3_655 . . . ?
Li1 Li1 Si1 N1 -47.26(11) 3_655 . . . ?
C4 Li1 Si1 N1 -107.39(14) 3_655 . . . ?
O1A Li1 Si1 C1 31.7(3) . . . . ?
O1B Li1 Si1 C1 20.3(9) . . . . ?
N1 Li1 Si1 C1 -89.33(12) . . . . ?
N1 Li1 Si1 C1 -163.23(12) 3_655 . . . ?
Li1 Li1 Si1 C1 -136.58(13) 3_655 . . . ?
C4 Li1 Si1 C1 163.29(10) 3_655 . . . ?
O1A Li1 Si1 C3 -65.2(2) . . . . ?
O1B Li1 Si1 C3 -76.6(9) . . . . ?
N1 Li1 Si1 C3 173.82(12) . . . . ?
N1 Li1 Si1 C3 99.91(15) 3_655 . . . ?
Li1 Li1 Si1 C3 126.56(15) 3_655 . . . ?
C4 Li1 Si1 C3 66.43(11) 3_655 . . . ?
O1A Li1 Si1 C2 -158.8(2) . . . . ?
O1B Li1 Si1 C2 -170.2(9) . . . . ?
N1 Li1 Si1 C2 80.20(14) . . . . ?
N1 Li1 Si1 C2 6.3(2) 3_655 . . . ?
Li1 Li1 Si1 C2 32.94(19) 3_655 . . . ?
C4 Li1 Si1 C2 -27.19(16) 3_655 . . . ?
Si1 N1 C4 C5 -39.23(19) . . . . ?
Li1 N1 C4 C5 178.38(14) . . . . ?
Li1 N1 C4 C5 99.75(16) 3_655 . . . ?
Si1 N1 C4 C9 141.93(12) . . . . ?
Li1 N1 C4 C9 -0.5(2) . . . . ?
Li1 N1 C4 C9 -79.10(16) 3_655 . . . ?
Si1 N1 C4 Li1 -138.98(15) . . . 3_655 ?
Li1 N1 C4 Li1 78.63(16) . . . 3_655 ?
N1 C4 C5 C6 -179.60(14) . . . . ?
C9 C4 C5 C6 -0.7(2) . . . . ?
Li1 C4 C5 C6 -123.43(16) 3_655 . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -0.1(2) . . . . ?
C5 C6 C7 C10 178.21(16) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C10 C7 C8 C9 -178.39(15) . . . . ?
C7 C8 C9 C4 -0.2(2) . . . . ?
N1 C4 C9 C8 179.47(13) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
Li1 C4 C9 C8 131.44(14) 3_655 . . . ?
O1B Li1 O1A C11A -86(6) . . . . ?
N1 Li1 O1A C11A -171.9(4) . . . . ?
N1 Li1 O1A C11A -9.0(6) 3_655 . . . ?
Li1 Li1 O1A C11A -100.7(15) 3_655 . . . ?
C4 Li1 O1A C11A 23.8(5) 3_655 . . . ?
Si1 Li1 O1A C11A 154.2(4) . . . . ?
O1B Li1 O1A C14A 73(6) . . . . ?
N1 Li1 O1A C14A -13.2(7) . . . . ?
N1 Li1 O1A C14A 149.7(6) 3_655 . . . ?
Li1 Li1 O1A C14A 58.0(17) 3_655 . . . ?
C4 Li1 O1A C14A -177.4(6) 3_655 . . . ?
Si1 Li1 O1A C14A -47.1(7) . . . . ?
C14A O1A C11A C12A -25.4(7) . . . . ?
Li1 O1A C11A C12A 135.6(4) . . . . ?
O1A C11A C12A C13A 40.0(5) . . . . ?
C11A C12A C13A C14A -38.9(8) . . . . ?
C11A O1A C14A C13A 0.9(10) . . . . ?
Li1 O1A C14A C13A -160.9(6) . . . . ?
C12A C13A C14A O1A 24.4(10) . . . . ?
O1A Li1 O1B C11B 80(6) . . . . ?
N1 Li1 O1B C11B -179(2) . . . . ?
N1 Li1 O1B C11B -32(3) 3_655 . . . ?
Li1 Li1 O1B C11B -108(3) 3_655 . . . ?
C4 Li1 O1B C11B 4(3) 3_655 . . . ?
Si1 Li1 O1B C11B 144(2) . . . . ?
O1A Li1 O1B C14B -76(6) . . . . ?
N1 Li1 O1B C14B 25(3) . . . . ?
N1 Li1 O1B C14B 172(3) 3_655 . . . ?
Li1 Li1 O1B C14B 96(4) 3_655 . . . ?
C4 Li1 O1B C14B -152(3) 3_655 . . . ?
Si1 Li1 O1B C14B -12(3) . . . . ?
C14B O1B C11B C12B 3(4) . . . . ?
Li1 O1B C11B C12B -154(2) . . . . ?
O1B C11B C12B C13B -29(3) . . . . ?
C11B C12B C13B C14B 42(4) . . . . ?
C11B O1B C14B C13B 24(5) . . . . ?
Li1 O1B C14B C13B -175(3) . . . . ?
C12B C13B C14B O1B -41(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt39b
_database_code_depnum_ccdc_archive 'CCDC 1447902'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 Li2 N2 O Si2'
_chemical_formula_sum            'C26 H44 Li2 N2 O Si2'
_chemical_formula_weight         470.69

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.3711(6)
_cell_length_b                   15.2605(8)
_cell_length_c                   17.1661(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.542(3)
_cell_angle_gamma                90
_cell_volume                     2945.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6774
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.94
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44236
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8581
_reflns_number_gt                5307
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.3431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8581
_refine_ls_number_parameters     378
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.7779(2) 0.88157(19) 0.27704(18) 0.0421(7) Uani 1 1 d . . . . .
Si1 Si 0.56061(4) 0.87788(3) 0.36867(3) 0.04073(14) Uani 1 1 d . . . . .
N1 N 0.59780(11) 0.88789(9) 0.27647(7) 0.0340(3) Uani 1 1 d . . . . .
C1A C 0.5252(8) 0.8503(5) 0.2139(5) 0.0275(10) Uani 0.710(18) 1 d . . P A 1
C2A C 0.5533(6) 0.7662(5) 0.1825(4) 0.0350(9) Uani 0.710(18) 1 d . . P A 1
C3A C 0.4826(8) 0.7253(7) 0.1171(5) 0.0555(16) Uani 0.710(18) 1 d . . P A 1
H3A H 0.5056 0.6704 0.0979 0.067 Uiso 0.710(18) 1 calc R U P A 1
C4A C 0.3806(7) 0.7662(7) 0.0820(4) 0.0646(18) Uani 0.710(18) 1 d . . P A 1
H4A H 0.3302 0.7386 0.0400 0.078 Uiso 0.710(18) 1 calc R U P A 1
C5A C 0.3516(8) 0.8498(7) 0.1092(6) 0.0572(18) Uani 0.710(18) 1 d . . P A 1
H5A H 0.2827 0.8790 0.0836 0.069 Uiso 0.710(18) 1 calc R U P A 1
C6A C 0.4187(9) 0.8892(10) 0.1702(8) 0.0405(12) Uani 0.710(18) 1 d . . P A 1
C7A C 0.6676(8) 0.7189(7) 0.2173(6) 0.0521(14) Uani 0.710(18) 1 d . . P A 1
H7A1 H 0.6684 0.6601 0.1944 0.078 Uiso 0.710(18) 1 calc R U P A 1
H7A2 H 0.6711 0.7141 0.2746 0.078 Uiso 0.710(18) 1 calc R U P A 1
H7A3 H 0.7365 0.7520 0.2054 0.078 Uiso 0.710(18) 1 calc R U P A 1
C8A C 0.3892(10) 0.9835(6) 0.1931(7) 0.0543(17) Uani 0.710(18) 1 d . . P A 1
H8A1 H 0.4193 1.0250 0.1572 0.082 Uiso 0.710(18) 1 calc R U P A 1
H8A2 H 0.4266 0.9953 0.2472 0.082 Uiso 0.710(18) 1 calc R U P A 1
H8A3 H 0.3028 0.9900 0.1894 0.082 Uiso 0.710(18) 1 calc R U P A 1
C1B C 0.530(2) 0.8298(11) 0.2117(15) 0.0275(10) Uani 0.290(18) 1 d . . P A 2
C2B C 0.5790(13) 0.7531(12) 0.1943(10) 0.0350(9) Uani 0.290(18) 1 d . . P A 2
C3B C 0.511(2) 0.719(2) 0.1340(12) 0.0555(16) Uani 0.290(18) 1 d . . P A 2
H3B H 0.5344 0.6622 0.1184 0.067 Uiso 0.290(18) 1 calc R U P A 2
C4B C 0.4142(17) 0.7524(19) 0.0913(13) 0.0646(18) Uani 0.290(18) 1 d . . P A 2
H4B H 0.3769 0.7208 0.0466 0.078 Uiso 0.290(18) 1 calc R U P A 2
C5B C 0.369(2) 0.8256(19) 0.1082(16) 0.0572(18) Uani 0.290(18) 1 d . . P A 2
H5B H 0.2971 0.8463 0.0793 0.069 Uiso 0.290(18) 1 calc R U P A 2
C6B C 0.436(2) 0.879(3) 0.177(2) 0.0405(12) Uani 0.290(18) 1 d . . P A 2
C7B C 0.687(2) 0.7196(19) 0.2366(12) 0.0521(14) Uani 0.290(18) 1 d . . P A 2
H7B1 H 0.7549 0.7467 0.2167 0.078 Uiso 0.290(18) 1 calc R U P A 2
H7B2 H 0.6899 0.6559 0.2295 0.078 Uiso 0.290(18) 1 calc R U P A 2
H7B3 H 0.6908 0.7330 0.2927 0.078 Uiso 0.290(18) 1 calc R U P A 2
C8B C 0.389(3) 0.9631(17) 0.1882(18) 0.0543(17) Uani 0.290(18) 1 d . . P A 2
H8B1 H 0.4507 1.0075 0.1862 0.082 Uiso 0.290(18) 1 calc R U P A 2
H8B2 H 0.3614 0.9654 0.2396 0.082 Uiso 0.290(18) 1 calc R U P A 2
H8B3 H 0.3220 0.9746 0.1465 0.082 Uiso 0.290(18) 1 calc R U P A 2
C9 C 0.6089(3) 0.77134(18) 0.41667(14) 0.0851(8) Uani 1 1 d . . . . .
H9A H 0.5661 0.7232 0.3871 0.128 Uiso 1 1 calc R U . . .
H9B H 0.5913 0.7711 0.4709 0.128 Uiso 1 1 calc R U . . .
H9C H 0.6946 0.7638 0.4172 0.128 Uiso 1 1 calc R U . . .
C10 C 0.39762(17) 0.88439(17) 0.37401(12) 0.0653(6) Uani 1 1 d . . . . .
H10A H 0.3702 0.9448 0.3640 0.098 Uiso 1 1 calc R U . . .
H10B H 0.3831 0.8663 0.4265 0.098 Uiso 1 1 calc R U . . .
H10C H 0.3543 0.8455 0.3343 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6359(2) 0.96830(17) 0.43063(13) 0.0740(7) Uani 1 1 d . . . . .
H11A H 0.7184 0.9736 0.4209 0.111 Uiso 1 1 calc R U . . .
H11B H 0.6349 0.9551 0.4864 0.111 Uiso 1 1 calc R U . . .
H11C H 0.5939 1.0235 0.4170 0.111 Uiso 1 1 calc R U . . .
Li2 Li 0.6353(2) 0.9814(2) 0.20564(19) 0.0468(7) Uani 1 1 d . . . . .
Si2 Si 0.80125(4) 0.95951(3) 0.09550(3) 0.03391(12) Uani 1 1 d . . . . .
N2 N 0.80388(11) 0.97219(8) 0.19453(7) 0.0326(3) Uani 1 1 d . . . . .
C12A C 0.8877(5) 1.0243(5) 0.2401(5) 0.0325(9) Uani 0.75(2) 1 d D . P B 1
C13A C 1.0111(4) 1.0038(5) 0.2553(3) 0.0364(9) Uani 0.75(2) 1 d D . P B 1
C14A C 1.0881(5) 1.0590(6) 0.3036(4) 0.0493(11) Uani 0.75(2) 1 d D . P B 1
H14A H 1.1707 1.0458 0.3124 0.059 Uiso 0.75(2) 1 calc R U P B 1
C15A C 1.0477(7) 1.1320(5) 0.3389(4) 0.0596(15) Uani 0.75(2) 1 d D . P B 1
H15A H 1.1011 1.1669 0.3738 0.072 Uiso 0.75(2) 1 calc R U P B 1
C16A C 0.9294(7) 1.1536(5) 0.3231(4) 0.0563(12) Uani 0.75(2) 1 d D . P B 1
H16A H 0.9016 1.2043 0.3468 0.068 Uiso 0.75(2) 1 calc R U P B 1
C17A C 0.8494(6) 1.1027(5) 0.2730(4) 0.0428(8) Uani 0.75(2) 1 d D . P B 1
C18A C 1.0594(5) 0.9249(5) 0.2187(4) 0.0435(9) Uani 0.75(2) 1 d D . P B 1
H18A H 1.0636 0.9369 0.1630 0.065 Uiso 0.75(2) 1 calc R U P B 1
H18B H 1.0070 0.8747 0.2228 0.065 Uiso 0.75(2) 1 calc R U P B 1
H18C H 1.1392 0.9117 0.2462 0.065 Uiso 0.75(2) 1 calc R U P B 1
C19A C 0.7203(7) 1.1297(8) 0.2557(8) 0.0593(10) Uani 0.75(2) 1 d D . P B 1
H19A H 0.6722 1.0899 0.2829 0.089 Uiso 0.75(2) 1 calc R U P B 1
H19B H 0.6935 1.1269 0.1988 0.089 Uiso 0.75(2) 1 calc R U P B 1
H19C H 0.7116 1.1897 0.2743 0.089 Uiso 0.75(2) 1 calc R U P B 1
C12B C 0.8773(13) 1.0406(14) 0.2386(16) 0.0325(9) Uani 0.25(2) 1 d D . P B 2
C13B C 1.0018(12) 1.0265(11) 0.2569(11) 0.0364(9) Uani 0.25(2) 1 d D . P B 2
C14B C 1.0677(13) 1.0801(13) 0.3139(11) 0.0493(11) Uani 0.25(2) 1 d D . P B 2
H14B H 1.1491 1.0671 0.3314 0.059 Uiso 0.25(2) 1 calc R U P B 2
C15B C 1.0165(17) 1.1508(13) 0.3446(12) 0.0596(15) Uani 0.25(2) 1 d D . P B 2
H15B H 1.0636 1.1890 0.3801 0.072 Uiso 0.25(2) 1 calc R U P B 2
C16B C 0.8978(17) 1.1665(13) 0.3242(14) 0.0563(12) Uani 0.25(2) 1 d D . P B 2
H16B H 0.8642 1.2172 0.3443 0.068 Uiso 0.25(2) 1 calc R U P B 2
C17B C 0.8244(14) 1.1102(15) 0.2748(15) 0.0428(8) Uani 0.25(2) 1 d D . P B 2
C18B C 1.0586(16) 0.9472(13) 0.2284(14) 0.0435(9) Uani 0.25(2) 1 d D . P B 2
H18D H 1.0637 0.9537 0.1722 0.065 Uiso 0.25(2) 1 calc R U P B 2
H18E H 1.0108 0.8954 0.2363 0.065 Uiso 0.25(2) 1 calc R U P B 2
H18F H 1.1387 0.9403 0.2579 0.065 Uiso 0.25(2) 1 calc R U P B 2
C19B C 0.6962(18) 1.134(2) 0.248(3) 0.0593(10) Uani 0.25(2) 1 d D . P B 2
H19D H 0.6837 1.1957 0.2586 0.089 Uiso 0.25(2) 1 calc R U P B 2
H19E H 0.6453 1.0979 0.2769 0.089 Uiso 0.25(2) 1 calc R U P B 2
H19F H 0.6761 1.1222 0.1915 0.089 Uiso 0.25(2) 1 calc R U P B 2
C20 C 0.64145(16) 0.96407(15) 0.04826(11) 0.0579(5) Uani 1 1 d . . . . .
H20A H 0.5973 0.9162 0.0686 0.087 Uiso 1 1 calc R U . . .
H20B H 0.6369 0.9581 -0.0090 0.087 Uiso 1 1 calc R U . . .
H20C H 0.6068 1.0203 0.0605 0.087 Uiso 1 1 calc R U . . .
C21 C 0.88201(17) 1.05035(12) 0.05334(11) 0.0495(5) Uani 1 1 d . . . . .
H21A H 0.8416 1.1060 0.0599 0.074 Uiso 1 1 calc R U . . .
H21B H 0.8829 1.0395 -0.0028 0.074 Uiso 1 1 calc R U . . .
H21C H 0.9639 1.0532 0.0808 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8551(2) 0.85261(13) 0.06098(12) 0.0571(5) Uani 1 1 d . . . . .
H22A H 0.9391 0.8447 0.0827 0.086 Uiso 1 1 calc R U . . .
H22B H 0.8462 0.8524 0.0033 0.086 Uiso 1 1 calc R U . . .
H22C H 0.8083 0.8047 0.0788 0.086 Uiso 1 1 calc R U . . .
O1A O 0.9040(4) 0.8516(3) 0.3624(5) 0.0390(8) Uani 0.778(8) 1 d D . P B 1
C23A C 0.9508(6) 0.9075(6) 0.4279(8) 0.0480(7) Uani 0.778(8) 1 d D . P B 1
H23A H 0.9073 0.8981 0.4730 0.058 Uiso 0.778(8) 1 calc R U P B 1
H23B H 0.9439 0.9700 0.4123 0.058 Uiso 0.778(8) 1 calc R U P B 1
C24A C 1.0796(5) 0.8816(3) 0.4492(3) 0.0530(9) Uani 0.778(8) 1 d D . P B 1
H24A H 1.1304 0.9138 0.4167 0.064 Uiso 0.778(8) 1 calc R U P B 1
H24B H 1.1085 0.8931 0.5056 0.064 Uiso 0.778(8) 1 calc R U P B 1
C25A C 1.0789(3) 0.7860(2) 0.4319(3) 0.0578(9) Uani 0.778(8) 1 d D . P B 1
H25A H 1.0739 0.7516 0.4802 0.069 Uiso 0.778(8) 1 calc R U P B 1
H25B H 1.1520 0.7689 0.4109 0.069 Uiso 0.778(8) 1 calc R U P B 1
C26A C 0.9691(5) 0.7704(4) 0.3706(8) 0.0508(7) Uani 0.778(8) 1 d D . P B 1
H26A H 0.9930 0.7531 0.3195 0.061 Uiso 0.778(8) 1 calc R U P B 1
H26B H 0.9195 0.7231 0.3881 0.061 Uiso 0.778(8) 1 calc R U P B 1
O1B O 0.8952(14) 0.8365(14) 0.363(2) 0.0390(8) Uani 0.222(8) 1 d D . P B 2
C23B C 0.952(2) 0.896(2) 0.423(3) 0.0480(7) Uani 0.222(8) 1 d D . P B 2
H23C H 0.9237 0.8840 0.4738 0.058 Uiso 0.222(8) 1 calc R U P B 2
H23D H 0.9335 0.9572 0.4077 0.058 Uiso 0.222(8) 1 calc R U P B 2
C24B C 1.0835(18) 0.8792(10) 0.4301(11) 0.0530(9) Uani 0.222(8) 1 d D . P B 2
H24C H 1.1226 0.9259 0.4032 0.064 Uiso 0.222(8) 1 calc R U P B 2
H24D H 1.1200 0.8774 0.4861 0.064 Uiso 0.222(8) 1 calc R U P B 2
C25B C 1.0960(9) 0.7932(8) 0.3918(10) 0.0578(9) Uani 0.222(8) 1 d D . P B 2
H25C H 1.1423 0.7520 0.4291 0.069 Uiso 0.222(8) 1 calc R U P B 2
H25D H 1.1371 0.8001 0.3452 0.069 Uiso 0.222(8) 1 calc R U P B 2
C26B C 0.9690(15) 0.7590(14) 0.367(3) 0.0508(7) Uani 0.222(8) 1 d D . P B 2
H26C H 0.9614 0.7294 0.3154 0.061 Uiso 0.222(8) 1 calc R U P B 2
H26D H 0.9467 0.7173 0.4067 0.061 Uiso 0.222(8) 1 calc R U P B 2


#==============================================================================

# MOLECULAR GEOMETRY

_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
Li1 O1A 1.947(6) . ?
Li1 O1B 1.96(2) . ?
Li1 N2 2.032(3) . ?
Li1 N1 2.048(3) . ?
Li1 Li2 2.421(4) . ?
Li1 C12A 2.635(9) . ?
Li1 Si1 3.120(3) . ?
Si1 N1 1.7046(13) . ?
Si1 C9 1.868(2) . ?
Si1 C11 1.870(2) . ?
Si1 C10 1.8718(19) . ?
N1 C1A 1.378(9) . ?
N1 C1B 1.54(2) . ?
N1 Li2 1.962(3) . ?
C1A C2A 1.446(8) . ?
C1A C6A 1.454(10) . ?
C1A Li2 2.375(9) . ?
C2A C3A 1.424(8) . ?
C2A C7A 1.529(8) . ?
C3A C4A 1.375(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.416(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.342(19) . ?
C5A H5A 0.9500 . ?
C6A C8A 1.541(17) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C1B C2B 1.35(2) . ?
C1B C6B 1.37(3) . ?
C1B Li2 2.61(2) . ?
C2B C3B 1.30(2) . ?
C2B C7B 1.43(2) . ?
C3B C4B 1.34(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.28(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.54(5) . ?
C5B H5B 0.9500 . ?
C6B C8B 1.42(4) . ?
C6B Li2 2.73(4) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 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 . ?
Li2 N2 1.960(3) . ?
Li2 Si2 2.882(3) . ?
Si2 N2 1.7070(13) . ?
Si2 C21 1.8670(17) . ?
Si2 C22 1.870(2) . ?
Si2 C20 1.8779(18) . ?
N2 C12A 1.390(5) . ?
N2 C12B 1.473(15) . ?
C12A C17A 1.418(3) . ?
C12A C13A 1.423(3) . ?
C13A C14A 1.395(3) . ?
C13A C18A 1.500(3) . ?
C14A C15A 1.379(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.372(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(4) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.511(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C12B C17B 1.410(8) . ?
C12B C13B 1.420(8) . ?
C13B C14B 1.404(8) . ?
C13B C18B 1.489(8) . ?
C14B C15B 1.368(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.364(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.393(8) . ?
C16B H16B 0.9500 . ?
C17B C19B 1.505(8) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1A C26A 1.440(3) . ?
O1A C23A 1.449(3) . ?
C23A C24A 1.509(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.489(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.528(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
O1B C26B 1.445(8) . ?
O1B C23B 1.448(8) . ?
C23B C24B 1.504(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.485(8) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.535(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?

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
O1A Li1 N2 121.2(2) . . ?
O1B Li1 N2 127.5(7) . . ?
O1A Li1 N1 129.7(3) . . ?
O1B Li1 N1 126.1(9) . . ?
N2 Li1 N1 102.33(12) . . ?
O1A Li1 Li2 153.2(3) . . ?
O1B Li1 Li2 158.7(8) . . ?
N2 Li1 Li2 51.32(10) . . ?
N1 Li1 Li2 51.25(10) . . ?
O1A Li1 C12A 93.0(2) . . ?
N2 Li1 C12A 31.41(16) . . ?
N1 Li1 C12A 117.97(18) . . ?
Li2 Li1 C12A 70.36(16) . . ?
O1A Li1 Si1 99.6(3) . . ?
O1B Li1 Si1 96.7(9) . . ?
N2 Li1 Si1 124.87(12) . . ?
N1 Li1 Si1 30.40(6) . . ?
Li2 Li1 Si1 75.27(10) . . ?
C12A Li1 Si1 125.11(18) . . ?
N1 Si1 C9 112.97(9) . . ?
N1 Si1 C11 107.83(9) . . ?
C9 Si1 C11 108.16(13) . . ?
N1 Si1 C10 115.13(8) . . ?
C9 Si1 C10 104.65(12) . . ?
C11 Si1 C10 107.81(11) . . ?
N1 Si1 Li1 37.45(7) . . ?
C9 Si1 Li1 92.01(9) . . ?
C11 Si1 Li1 86.77(9) . . ?
C10 Si1 Li1 152.57(8) . . ?
C1A N1 Si1 118.9(4) . . ?
C1B N1 Si1 117.1(9) . . ?
C1A N1 Li2 88.9(4) . . ?
C1B N1 Li2 95.8(8) . . ?
Si1 N1 Li2 138.35(13) . . ?
C1A N1 Li1 117.8(4) . . ?
C1B N1 Li1 111.6(8) . . ?
Si1 N1 Li1 112.15(11) . . ?
Li2 N1 Li1 74.22(12) . . ?
N1 C1A C2A 121.4(6) . . ?
N1 C1A C6A 126.1(8) . . ?
C2A C1A C6A 112.5(10) . . ?
N1 C1A Li2 55.7(3) . . ?
C2A C1A Li2 125.3(5) . . ?
C6A C1A Li2 91.8(7) . . ?
C3A C2A C1A 123.6(6) . . ?
C3A C2A C7A 116.7(6) . . ?
C1A C2A C7A 119.7(6) . . ?
C4A C3A C2A 119.1(9) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 119.2(7) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 121.9(6) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C5A C6A C1A 123.6(12) . . ?
C5A C6A C8A 119.8(7) . . ?
C1A C6A C8A 116.5(12) . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C2B C1B C6B 134(3) . . ?
C2B C1B N1 119.0(18) . . ?
C6B C1B N1 106(2) . . ?
C2B C1B Li2 123.8(16) . . ?
C6B C1B Li2 80.1(19) . . ?
N1 C1B Li2 48.4(6) . . ?
C3B C2B C1B 108.2(19) . . ?
C3B C2B C7B 128(2) . . ?
C1B C2B C7B 123(2) . . ?
C2B C3B C4B 128(3) . . ?
C2B C3B H3B 115.8 . . ?
C4B C3B H3B 115.8 . . ?
C5B C4B C3B 122(3) . . ?
C5B C4B H4B 118.8 . . ?
C3B C4B H4B 118.8 . . ?
C4B C5B C6B 118.0(18) . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B H5B 121.0 . . ?
C1B C6B C8B 137(3) . . ?
C1B C6B C5B 108(3) . . ?
C8B C6B C5B 115(2) . . ?
C1B C6B Li2 70.3(17) . . ?
C8B C6B Li2 77(2) . . ?
C5B C6B Li2 138(2) . . ?
C2B C7B H7B1 109.5 . . ?
C2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B H8B1 109.5 . . ?
C6B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 Li2 N1 108.31(14) . . ?
N2 Li2 C1A 118.5(2) . . ?
N1 Li2 C1A 35.5(2) . . ?
N2 Li2 Li1 54.05(10) . . ?
N1 Li2 Li1 54.52(10) . . ?
C1A Li2 Li1 76.1(2) . . ?
N2 Li2 C1B 113.6(5) . . ?
N1 Li2 C1B 35.8(6) . . ?
Li1 Li2 C1B 72.5(5) . . ?
N2 Li2 C6B 137.5(8) . . ?
N1 Li2 C6B 56.4(6) . . ?
Li1 Li2 C6B 101.9(6) . . ?
C1B Li2 C6B 29.6(7) . . ?
N2 Li2 Si2 35.17(7) . . ?
N1 Li2 Si2 123.10(14) . . ?
C1A Li2 Si2 110.1(2) . . ?
Li1 Li2 Si2 78.74(11) . . ?
C1B Li2 Si2 105.7(5) . . ?
C6B Li2 Si2 114.9(9) . . ?
N2 Si2 C21 111.41(8) . . ?
N2 Si2 C22 117.16(8) . . ?
C21 Si2 C22 108.78(9) . . ?
N2 Si2 C20 107.37(8) . . ?
C21 Si2 C20 107.77(9) . . ?
C22 Si2 C20 103.71(10) . . ?
N2 Si2 Li2 41.39(7) . . ?
C21 Si2 Li2 125.17(9) . . ?
C22 Si2 Li2 125.88(9) . . ?
C20 Si2 Li2 65.99(9) . . ?
C12A N2 Si2 122.3(4) . . ?
C12B N2 Si2 121.1(12) . . ?
C12A N2 Li2 120.2(3) . . ?
C12B N2 Li2 112.8(7) . . ?
Si2 N2 Li2 103.44(12) . . ?
C12A N2 Li1 98.9(4) . . ?
C12B N2 Li1 104.7(12) . . ?
Si2 N2 Li1 129.36(12) . . ?
Li2 N2 Li1 74.63(12) . . ?
N2 C12A C17A 118.8(3) . . ?
N2 C12A C13A 123.5(3) . . ?
C17A C12A C13A 117.7(3) . . ?
N2 C12A Li1 49.6(3) . . ?
C17A C12A Li1 114.7(6) . . ?
C13A C12A Li1 105.3(4) . . ?
C14A C13A C12A 119.4(3) . . ?
C14A C13A C18A 119.8(3) . . ?
C12A C13A C18A 120.8(3) . . ?
C15A C14A C13A 121.8(3) . . ?
C15A C14A H14A 119.1 . . ?
C13A C14A H14A 119.1 . . ?
C16A C15A C14A 119.2(3) . . ?
C16A C15A H15A 120.4 . . ?
C14A C15A H15A 120.4 . . ?
C15A C16A C17A 121.3(3) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C16A C17A C12A 120.4(3) . . ?
C16A C17A C19A 119.7(3) . . ?
C12A C17A C19A 119.9(3) . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17B C12B C13B 119.5(9) . . ?
C17B C12B N2 121.0(11) . . ?
C13B C12B N2 118.5(10) . . ?
C14B C13B C12B 118.6(8) . . ?
C14B C13B C18B 119.3(9) . . ?
C12B C13B C18B 121.1(9) . . ?
C15B C14B C13B 120.9(9) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C16B C15B C14B 120.1(9) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C15B C16B C17B 121.9(9) . . ?
C15B C16B H16B 119.1 . . ?
C17B C16B H16B 119.1 . . ?
C16B C17B C12B 118.5(9) . . ?
C16B C17B C19B 120.3(11) . . ?
C12B C17B C19B 120.1(11) . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26A O1A C23A 107.9(3) . . ?
C26A O1A Li1 125.9(5) . . ?
C23A O1A Li1 126.2(5) . . ?
O1A C23A C24A 105.4(3) . . ?
O1A C23A H23A 110.7 . . ?
C24A C23A H23A 110.7 . . ?
O1A C23A H23B 110.7 . . ?
C24A C23A H23B 110.7 . . ?
H23A C23A H23B 108.8 . . ?
C25A C24A C23A 103.4(3) . . ?
C25A C24A H24A 111.1 . . ?
C23A C24A H24A 111.1 . . ?
C25A C24A H24B 111.1 . . ?
C23A C24A H24B 111.1 . . ?
H24A C24A H24B 109.0 . . ?
C24A C25A C26A 105.7(3) . . ?
C24A C25A H25A 110.6 . . ?
C26A C25A H25A 110.6 . . ?
C24A C25A H25B 110.6 . . ?
C26A C25A H25B 110.6 . . ?
H25A C25A H25B 108.7 . . ?
O1A C26A C25A 106.7(3) . . ?
O1A C26A H26A 110.4 . . ?
C25A C26A H26A 110.4 . . ?
O1A C26A H26B 110.4 . . ?
C25A C26A H26B 110.4 . . ?
H26A C26A H26B 108.6 . . ?
C26B O1B C23B 106.2(10) . . ?
C26B O1B Li1 131(2) . . ?
C23B O1B Li1 120(2) . . ?
O1B C23B C24B 106.7(10) . . ?
O1B C23B H23C 110.4 . . ?
C24B C23B H23C 110.4 . . ?
O1B C23B H23D 110.4 . . ?
C24B C23B H23D 110.4 . . ?
H23C C23B H23D 108.6 . . ?
C25B C24B C23B 105.7(8) . . ?
C25B C24B H24C 110.6 . . ?
C23B C24B H24C 110.6 . . ?
C25B C24B H24D 110.6 . . ?
C23B C24B H24D 110.6 . . ?
H24C C24B H24D 108.7 . . ?
C24B C25B C26B 105.9(8) . . ?
C24B C25B H25C 110.6 . . ?
C26B C25B H25C 110.6 . . ?
C24B C25B H25D 110.6 . . ?
C26B C25B H25D 110.6 . . ?
H25C C25B H25D 108.7 . . ?
O1B C26B C25B 104.6(10) . . ?
O1B C26B H26C 110.8 . . ?
C25B C26B H26C 110.8 . . ?
O1B C26B H26D 110.8 . . ?
C25B C26B H26D 110.8 . . ?
H26C C26B H26D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Si1 N1 C1A 82.5(4) . . . . ?
C11 Si1 N1 C1A -158.0(4) . . . . ?
C10 Si1 N1 C1A -37.6(4) . . . . ?
Li1 Si1 N1 C1A 143.2(4) . . . . ?
C9 Si1 N1 C1B 70.2(9) . . . . ?
C11 Si1 N1 C1B -170.3(8) . . . . ?
C10 Si1 N1 C1B -49.9(9) . . . . ?
Li1 Si1 N1 C1B 130.8(9) . . . . ?
C9 Si1 N1 Li2 -151.53(18) . . . . ?
C11 Si1 N1 Li2 -32.07(19) . . . . ?
C10 Si1 N1 Li2 88.31(18) . . . . ?
Li1 Si1 N1 Li2 -90.91(19) . . . . ?
C9 Si1 N1 Li1 -60.62(16) . . . . ?
C11 Si1 N1 Li1 58.84(14) . . . . ?
C10 Si1 N1 Li1 179.23(14) . . . . ?
C1B N1 C1A C2A -16(6) . . . . ?
Si1 N1 C1A C2A -98.8(7) . . . . ?
Li2 N1 C1A C2A 113.7(7) . . . . ?
Li1 N1 C1A C2A 42.3(8) . . . . ?
C1B N1 C1A C6A 168(7) . . . . ?
Si1 N1 C1A C6A 84.2(10) . . . . ?
Li2 N1 C1A C6A -63.2(9) . . . . ?
Li1 N1 C1A C6A -134.6(9) . . . . ?
C1B N1 C1A Li2 -129(6) . . . . ?
Si1 N1 C1A Li2 147.4(2) . . . . ?
Li1 N1 C1A Li2 -71.5(2) . . . . ?
N1 C1A C2A C3A -178.8(7) . . . . ?
C6A C1A C2A C3A -1.5(12) . . . . ?
Li2 C1A C2A C3A -111.0(8) . . . . ?
N1 C1A C2A C7A -1.8(11) . . . . ?
C6A C1A C2A C7A 175.5(8) . . . . ?
Li2 C1A C2A C7A 66.0(9) . . . . ?
C1A C2A C3A C4A -1.2(12) . . . . ?
C7A C2A C3A C4A -178.2(8) . . . . ?
C2A C3A C4A C5A 3.1(13) . . . . ?
C3A C4A C5A C6A -2.4(15) . . . . ?
C4A C5A C6A C1A -0.5(18) . . . . ?
C4A C5A C6A C8A 174.9(10) . . . . ?
N1 C1A C6A C5A 179.5(10) . . . . ?
C2A C1A C6A C5A 2.3(15) . . . . ?
Li2 C1A C6A C5A 132.0(12) . . . . ?
N1 C1A C6A C8A 3.9(16) . . . . ?
C2A C1A C6A C8A -173.2(9) . . . . ?
Li2 C1A C6A C8A -43.6(10) . . . . ?
C1A N1 C1B C2B 162(8) . . . . ?
Si1 N1 C1B C2B -95.5(19) . . . . ?
Li2 N1 C1B C2B 111.0(18) . . . . ?
Li1 N1 C1B C2B 36(2) . . . . ?
C1A N1 C1B C6B -10(5) . . . . ?
Si1 N1 C1B C6B 93(2) . . . . ?
Li2 N1 C1B C6B -61(2) . . . . ?
Li1 N1 C1B C6B -135.9(19) . . . . ?
C1A N1 C1B Li2 51(6) . . . . ?
Si1 N1 C1B Li2 153.6(5) . . . . ?
Li1 N1 C1B Li2 -75.3(3) . . . . ?
C6B C1B C2B C3B -6(4) . . . . ?
N1 C1B C2B C3B -175.0(18) . . . . ?
Li2 C1B C2B C3B -117.9(19) . . . . ?
C6B C1B C2B C7B 173(3) . . . . ?
N1 C1B C2B C7B 4(3) . . . . ?
Li2 C1B C2B C7B 61(3) . . . . ?
C1B C2B C3B C4B 4(4) . . . . ?
C7B C2B C3B C4B -175(3) . . . . ?
C2B C3B C4B C5B -4(5) . . . . ?
C3B C4B C5B C6B 5(4) . . . . ?
C2B C1B C6B C8B -172(3) . . . . ?
N1 C1B C6B C8B -3(5) . . . . ?
Li2 C1B C6B C8B -44(4) . . . . ?
C2B C1B C6B C5B 7(5) . . . . ?
N1 C1B C6B C5B 177(2) . . . . ?
Li2 C1B C6B C5B 136(2) . . . . ?
C2B C1B C6B Li2 -128(3) . . . . ?
N1 C1B C6B Li2 41.4(11) . . . . ?
C4B C5B C6B C1B -5(4) . . . . ?
C4B C5B C6B C8B 174(3) . . . . ?
C4B C5B C6B Li2 75(4) . . . . ?
C21 Si2 N2 C12A -20.4(4) . . . . ?
C22 Si2 N2 C12A 105.8(4) . . . . ?
C20 Si2 N2 C12A -138.2(4) . . . . ?
Li2 Si2 N2 C12A -139.8(4) . . . . ?
C21 Si2 N2 C12B -8.1(7) . . . . ?
C22 Si2 N2 C12B 118.0(7) . . . . ?
C20 Si2 N2 C12B -125.9(7) . . . . ?
Li2 Si2 N2 C12B -127.5(7) . . . . ?
C21 Si2 N2 Li2 119.40(12) . . . . ?
C22 Si2 N2 Li2 -114.46(13) . . . . ?
C20 Si2 N2 Li2 1.61(14) . . . . ?
C21 Si2 N2 Li1 -159.60(13) . . . . ?
C22 Si2 N2 Li1 -33.46(16) . . . . ?
C20 Si2 N2 Li1 82.61(14) . . . . ?
Li2 Si2 N2 Li1 81.00(16) . . . . ?
C12B N2 C12A C17A 25(8) . . . . ?
Si2 N2 C12A C17A 111.6(8) . . . . ?
Li2 N2 C12A C17A -21.8(10) . . . . ?
Li1 N2 C12A C17A -99.1(8) . . . . ?
C12B N2 C12A C13A -154(9) . . . . ?
Si2 N2 C12A C13A -67.8(9) . . . . ?
Li2 N2 C12A C13A 158.9(6) . . . . ?
Li1 N2 C12A C13A 81.5(8) . . . . ?
C12B N2 C12A Li1 124(8) . . . . ?
Si2 N2 C12A Li1 -149.3(3) . . . . ?
Li2 N2 C12A Li1 77.4(3) . . . . ?
N2 C12A C13A C14A -178.3(7) . . . . ?
C17A C12A C13A C14A 2.3(11) . . . . ?
Li1 C12A C13A C14A -126.9(5) . . . . ?
N2 C12A C13A C18A 3.1(11) . . . . ?
C17A C12A C13A C18A -176.3(8) . . . . ?
Li1 C12A C13A C18A 54.5(7) . . . . ?
C12A C13A C14A C15A 1.7(10) . . . . ?
C18A C13A C14A C15A -179.7(6) . . . . ?
C13A C14A C15A C16A -3.3(10) . . . . ?
C14A C15A C16A C17A 0.8(11) . . . . ?
C15A C16A C17A C12A 3.3(13) . . . . ?
C15A C16A C17A C19A -178.8(10) . . . . ?
N2 C12A C17A C16A 175.8(7) . . . . ?
C13A C12A C17A C16A -4.8(13) . . . . ?
Li1 C12A C17A C16A 119.9(7) . . . . ?
N2 C12A C17A C19A -2.1(15) . . . . ?
C13A C12A C17A C19A 177.3(10) . . . . ?
Li1 C12A C17A C19A -58.0(12) . . . . ?
C12A N2 C12B C17B -145(11) . . . . ?
Si2 N2 C12B C17B 115(3) . . . . ?
Li2 N2 C12B C17B -8(3) . . . . ?
Li1 N2 C12B C17B -87(3) . . . . ?
C12A N2 C12B C13B 23(6) . . . . ?
Si2 N2 C12B C13B -77(3) . . . . ?
Li2 N2 C12B C13B 160.1(19) . . . . ?
Li1 N2 C12B C13B 81(2) . . . . ?
C17B C12B C13B C14B 3(4) . . . . ?
N2 C12B C13B C14B -165(2) . . . . ?
C17B C12B C13B C18B 172(3) . . . . ?
N2 C12B C13B C18B 4(4) . . . . ?
C12B C13B C14B C15B -7(4) . . . . ?
C18B C13B C14B C15B -176(2) . . . . ?
C13B C14B C15B C16B 5(4) . . . . ?
C14B C15B C16B C17B 3(4) . . . . ?
C15B C16B C17B C12B -7(4) . . . . ?
C15B C16B C17B C19B -175(3) . . . . ?
C13B C12B C17B C16B 4(4) . . . . ?
N2 C12B C17B C16B 172(2) . . . . ?
C13B C12B C17B C19B 172(3) . . . . ?
N2 C12B C17B C19B -20(5) . . . . ?
C26A O1A C23A C24A 29.6(9) . . . . ?
Li1 O1A C23A C24A -149.0(7) . . . . ?
O1A C23A C24A C25A -33.2(9) . . . . ?
C23A C24A C25A C26A 24.3(9) . . . . ?
C23A O1A C26A C25A -13.9(9) . . . . ?
Li1 O1A C26A C25A 164.7(6) . . . . ?
C24A C25A C26A O1A -7.2(10) . . . . ?
C26B O1B C23B C24B 32(3) . . . . ?
Li1 O1B C23B C24B -130(3) . . . . ?
O1B C23B C24B C25B -17(4) . . . . ?
C23B C24B C25B C26B -3(4) . . . . ?
C23B O1B C26B C25B -33(3) . . . . ?
Li1 O1B C26B C25B 126(2) . . . . ?
C24B C25B C26B O1B 22(3) . . . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch_mt5
_database_code_depnum_ccdc_archive 'CCDC 1447903'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H34 Bi Cl2 N Si, C H2 Cl2'
_chemical_formula_sum            'C28 H36 Bi Cl4 N Si'
_chemical_formula_weight         765.45

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   16.3869(4)
_cell_length_b                   8.7559(2)
_cell_length_c                   22.1230(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.483(2)
_cell_angle_gamma                90.00
_cell_volume                     3073.38(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8345
_cell_measurement_theta_min      5.026
_cell_measurement_theta_max      53.826

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    6.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56298
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         33.00
_reflns_number_total             11599
_reflns_number_gt                7394
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+1.0465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11599
_refine_ls_number_parameters     341
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.420945(8) 0.673340(16) 0.200339(7) 0.02410(5) Uani 1 1 d . . .
Cl1 Cl 0.41244(6) 0.39099(11) 0.20812(5) 0.0330(2) Uani 1 1 d . . .
Cl2 Cl 0.37147(7) 0.68915(12) 0.29909(5) 0.0387(2) Uani 1 1 d . . .
Si1 Si 0.25637(7) 0.89779(12) 0.15762(6) 0.0285(2) Uani 1 1 d . . .
N1 N 0.29719(17) 0.7223(3) 0.13971(14) 0.0219(7) Uani 1 1 d . . .
C1 C 0.2702(2) 0.6374(4) 0.08385(18) 0.0234(8) Uani 1 1 d . . .
C2 C 0.3272(2) 0.6037(4) 0.04616(18) 0.0255(8) Uani 1 1 d . . .
C3 C 0.2995(3) 0.5244(5) -0.0092(2) 0.0397(11) Uani 1 1 d . . .
H3 H 0.3378 0.5049 -0.0343 0.048 Uiso 1 1 calc R . .
C4 C 0.2177(3) 0.4733(6) -0.0288(2) 0.0480(13) Uani 1 1 d . . .
H4 H 0.1998 0.4182 -0.0669 0.058 Uiso 1 1 calc R . .
C5 C 0.1621(2) 0.5028(5) 0.0072(2) 0.0384(11) Uani 1 1 d . . .
H5 H 0.1059 0.4660 -0.0061 0.046 Uiso 1 1 calc R . .
C6 C 0.1861(2) 0.5853(4) 0.06283(18) 0.0266(8) Uani 1 1 d . . .
C7 C 0.4184(2) 0.6452(4) 0.06745(17) 0.0252(8) Uani 1 1 d . . .
C8 C 0.4457(2) 0.7981(5) 0.06903(19) 0.0308(9) Uani 1 1 d . . .
C9 C 0.5297(3) 0.8325(5) 0.0967(2) 0.0365(10) Uani 1 1 d . . .
H9 H 0.5474 0.9362 0.0992 0.044 Uiso 1 1 calc R . .
C10 C 0.5890(2) 0.7186(5) 0.1211(2) 0.0350(10) Uani 1 1 d . . .
C11 C 0.5625(2) 0.5688(5) 0.11349(19) 0.0320(10) Uani 1 1 d . . .
H11 H 0.6027 0.4904 0.1277 0.038 Uiso 1 1 calc R . .
C12 C 0.4789(2) 0.5269(5) 0.08572(18) 0.0283(9) Uani 1 1 d . . .
C13 C 0.3870(3) 0.9223(5) 0.0388(2) 0.0439(12) Uani 1 1 d . . .
H13A H 0.4049 1.0192 0.0602 0.066 Uiso 1 1 calc R . .
H13B H 0.3297 0.8980 0.0417 0.066 Uiso 1 1 calc R . .
H13C H 0.3878 0.9311 -0.0051 0.066 Uiso 1 1 calc R . .
C14 C 0.6784(3) 0.7583(6) 0.1525(2) 0.0498(13) Uani 1 1 d . . .
H14A H 0.7099 0.6647 0.1672 0.075 Uiso 1 1 calc R . .
H14B H 0.6796 0.8256 0.1881 0.075 Uiso 1 1 calc R . .
H14C H 0.7042 0.8105 0.1227 0.075 Uiso 1 1 calc R . .
C15 C 0.4579(3) 0.3611(4) 0.0733(2) 0.0357(10) Uani 1 1 d . . .
H15A H 0.4592 0.3362 0.0303 0.054 Uiso 1 1 calc R . .
H15B H 0.4015 0.3407 0.0790 0.054 Uiso 1 1 calc R . .
H15C H 0.4993 0.2982 0.1024 0.054 Uiso 1 1 calc R . .
C16 C 0.1186(2) 0.6117(4) 0.09660(18) 0.0245(8) Uani 1 1 d . . .
C17 C 0.1204(2) 0.5385(4) 0.15297(19) 0.0279(9) Uani 1 1 d . . .
C18 C 0.0541(2) 0.5621(5) 0.18106(19) 0.0318(9) Uani 1 1 d . . .
H18 H 0.0550 0.5108 0.2191 0.038 Uiso 1 1 calc R . .
C19 C -0.0127(2) 0.6573(5) 0.1556(2) 0.0326(10) Uani 1 1 d . . .
C20 C -0.0146(2) 0.7239(5) 0.0992(2) 0.0340(10) Uani 1 1 d . . .
H20 H -0.0608 0.7878 0.0804 0.041 Uiso 1 1 calc R . .
C21 C 0.0487(2) 0.7012(4) 0.06852(19) 0.0294(9) Uani 1 1 d . . .
C22 C 0.1908(2) 0.4316(5) 0.1840(2) 0.0389(11) Uani 1 1 d . . .
H22A H 0.2352 0.4895 0.2128 0.058 Uiso 1 1 calc R . .
H22B H 0.2142 0.3829 0.1521 0.058 Uiso 1 1 calc R . .
H22C H 0.1688 0.3530 0.2072 0.058 Uiso 1 1 calc R . .
C23 C -0.0821(3) 0.6865(6) 0.1880(2) 0.0479(13) Uani 1 1 d . . .
H23A H -0.1348 0.7088 0.1568 0.072 Uiso 1 1 calc R . .
H23B H -0.0669 0.7739 0.2163 0.072 Uiso 1 1 calc R . .
H23C H -0.0898 0.5959 0.2120 0.072 Uiso 1 1 calc R . .
C24 C 0.0358(3) 0.7695(6) 0.0035(2) 0.0420(11) Uani 1 1 d . . .
H24A H 0.0096 0.6934 -0.0278 0.063 Uiso 1 1 calc R . .
H24B H 0.0904 0.8000 -0.0032 0.063 Uiso 1 1 calc R . .
H24C H -0.0010 0.8592 -0.0003 0.063 Uiso 1 1 calc R . .
C25 C 0.1874(3) 0.8889(5) 0.2125(2) 0.0389(11) Uani 1 1 d . . .
H25A H 0.1336 0.8413 0.1916 0.058 Uiso 1 1 calc R . .
H25B H 0.1772 0.9925 0.2256 0.058 Uiso 1 1 calc R . .
H25C H 0.2150 0.8283 0.2491 0.058 Uiso 1 1 calc R . .
C26 C 0.1986(3) 1.0015(5) 0.0858(2) 0.0447(12) Uani 1 1 d . . .
H26A H 0.2254 1.1008 0.0837 0.067 Uiso 1 1 calc R . .
H26B H 0.1399 1.0171 0.0872 0.067 Uiso 1 1 calc R . .
H26C H 0.2003 0.9412 0.0488 0.067 Uiso 1 1 calc R . .
C27 C 0.3508(3) 1.0150(5) 0.1979(2) 0.0412(11) Uani 1 1 d . . .
H27A H 0.3769 0.9698 0.2387 0.062 Uiso 1 1 calc R . .
H27B H 0.3328 1.1196 0.2037 0.062 Uiso 1 1 calc R . .
H27C H 0.3917 1.0166 0.1723 0.062 Uiso 1 1 calc R . .
C28A C 0.0999(19) 0.772(4) -0.1467(19) 0.088(3) Uani 0.768(4) 1 d PD A 1
H28A H 0.0955 0.7327 -0.1894 0.106 Uiso 0.768(4) 1 calc PR A 1
H28B H 0.0963 0.6839 -0.1196 0.106 Uiso 0.768(4) 1 calc PR A 1
Cl3A Cl 0.1960(2) 0.8573(4) -0.1201(2) 0.1299(14) Uani 0.768(4) 1 d PD A 1
Cl4A Cl 0.01735(12) 0.8893(2) -0.14870(8) 0.0674(7) Uani 0.768(4) 1 d PD A 1
C28B C 0.1880(18) 0.794(4) -0.122(3) 0.1299(14) Uani 0.232(4) 1 d PD A 2
H28C H 0.2190 0.7971 -0.1551 0.156 Uiso 0.232(4) 1 calc PR A 2
H28D H 0.2137 0.7136 -0.0919 0.156 Uiso 0.232(4) 1 calc PR A 2
Cl3B Cl 0.1992(5) 0.9662(10) -0.0845(4) 0.077(2) Uani 0.232(4) 1 d PD A 2
Cl4B Cl 0.0862(18) 0.748(3) -0.1547(15) 0.088(3) Uani 0.232(4) 1 d PD A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.176(3) . ?
Bi1 Cl1 2.4846(10) . ?
Bi1 Cl2 2.5170(11) . ?
Si1 N1 1.760(3) . ?
Si1 C25 1.855(4) . ?
Si1 C26 1.869(5) . ?
Si1 C27 1.884(4) . ?
N1 C1 1.415(5) . ?
C1 C6 1.415(5) . ?
C1 C2 1.428(5) . ?
C2 C3 1.383(5) . ?
C2 C7 1.496(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.500(5) . ?
C7 C8 1.409(5) . ?
C7 C12 1.421(5) . ?
C8 C9 1.393(6) . ?
C8 C13 1.494(6) . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 C14 1.497(6) . ?
C11 C12 1.402(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.501(5) . ?
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 C17 1.396(5) . ?
C16 C21 1.399(5) . ?
C17 C18 1.396(5) . ?
C17 C22 1.511(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 C23 1.511(5) . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A Cl4A 1.69(4) . ?
C28A Cl3A 1.71(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28B Cl4B 1.69(4) . ?
C28B Cl3B 1.71(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?

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
N1 Bi1 Cl1 100.31(8) . . ?
N1 Bi1 Cl2 94.09(8) . . ?
Cl1 Bi1 Cl2 87.64(3) . . ?
N1 Si1 C25 116.02(18) . . ?
N1 Si1 C26 111.91(18) . . ?
C25 Si1 C26 108.3(2) . . ?
N1 Si1 C27 105.58(17) . . ?
C25 Si1 C27 106.0(2) . . ?
C26 Si1 C27 108.6(2) . . ?
C1 N1 Si1 127.0(2) . . ?
C1 N1 Bi1 118.3(2) . . ?
Si1 N1 Bi1 112.42(15) . . ?
N1 C1 C6 121.5(3) . . ?
N1 C1 C2 120.7(3) . . ?
C6 C1 C2 117.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 118.7(3) . . ?
C1 C2 C7 120.9(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C16 116.0(3) . . ?
C1 C6 C16 124.5(3) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 C2 121.6(3) . . ?
C12 C7 C2 118.9(3) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 C13 119.6(4) . . ?
C7 C8 C13 121.0(4) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C14 121.3(4) . . ?
C9 C10 C14 121.1(4) . . ?
C10 C11 C12 123.1(4) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 C15 119.2(4) . . ?
C7 C12 C15 122.8(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 C6 121.3(3) . . ?
C21 C16 C6 119.3(3) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C22 118.7(4) . . ?
C16 C17 C22 122.3(4) . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C23 120.8(4) . . ?
C18 C19 C23 121.6(4) . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.5(4) . . ?
C20 C21 C24 117.5(4) . . ?
C16 C21 C24 123.0(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl4A C28A Cl3A 114.0(17) . . ?
Cl4A C28A H28A 108.7 . . ?
Cl3A C28A H28A 108.7 . . ?
Cl4A C28A H28B 108.7 . . ?
Cl3A C28A H28B 108.7 . . ?
H28A C28A H28B 107.6 . . ?
Cl4B C28B Cl3B 113(2) . . ?
Cl4B C28B H28C 108.9 . . ?
Cl3B C28B H28C 108.9 . . ?
Cl4B C28B H28D 108.9 . . ?
Cl3B C28B H28D 108.9 . . ?
H28C C28B H28D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 Si1 N1 C1 104.3(3) . . . . ?
C26 Si1 N1 C1 -20.7(4) . . . . ?
C27 Si1 N1 C1 -138.7(3) . . . . ?
C25 Si1 N1 Bi1 -93.3(2) . . . . ?
C26 Si1 N1 Bi1 141.72(18) . . . . ?
C27 Si1 N1 Bi1 23.8(2) . . . . ?
Cl1 Bi1 N1 C1 -49.9(3) . . . . ?
Cl2 Bi1 N1 C1 -138.2(2) . . . . ?
Cl1 Bi1 N1 Si1 145.97(14) . . . . ?
Cl2 Bi1 N1 Si1 57.63(15) . . . . ?
Si1 N1 C1 C6 -58.8(5) . . . . ?
Bi1 N1 C1 C6 139.7(3) . . . . ?
Si1 N1 C1 C2 120.1(3) . . . . ?
Bi1 N1 C1 C2 -41.5(4) . . . . ?
N1 C1 C2 C3 -178.1(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
N1 C1 C2 C7 5.5(5) . . . . ?
C6 C1 C2 C7 -175.6(3) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C7 C2 C3 C4 175.1(4) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 C1 -1.5(7) . . . . ?
C4 C5 C6 C16 178.7(4) . . . . ?
N1 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
N1 C1 C6 C16 -0.7(6) . . . . ?
C2 C1 C6 C16 -179.6(4) . . . . ?
C3 C2 C7 C8 111.9(4) . . . . ?
C1 C2 C7 C8 -71.6(5) . . . . ?
C3 C2 C7 C12 -67.3(5) . . . . ?
C1 C2 C7 C12 109.2(4) . . . . ?
C12 C7 C8 C9 -9.1(6) . . . . ?
C2 C7 C8 C9 171.7(4) . . . . ?
C12 C7 C8 C13 168.0(4) . . . . ?
C2 C7 C8 C13 -11.2(6) . . . . ?
C7 C8 C9 C10 2.4(6) . . . . ?
C13 C8 C9 C10 -174.7(4) . . . . ?
C8 C9 C10 C11 3.8(6) . . . . ?
C8 C9 C10 C14 -178.1(4) . . . . ?
C9 C10 C11 C12 -3.5(6) . . . . ?
C14 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C7 -3.1(6) . . . . ?
C10 C11 C12 C15 173.6(4) . . . . ?
C8 C7 C12 C11 9.4(6) . . . . ?
C2 C7 C12 C11 -171.4(3) . . . . ?
C8 C7 C12 C15 -167.2(4) . . . . ?
C2 C7 C12 C15 12.0(6) . . . . ?
C5 C6 C16 C17 109.8(4) . . . . ?
C1 C6 C16 C17 -69.9(5) . . . . ?
C5 C6 C16 C21 -64.6(5) . . . . ?
C1 C6 C16 C21 115.6(4) . . . . ?
C21 C16 C17 C18 -2.8(5) . . . . ?
C6 C16 C17 C18 -177.3(3) . . . . ?
C21 C16 C17 C22 175.8(4) . . . . ?
C6 C16 C17 C22 1.3(6) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C22 C17 C18 C19 -179.7(4) . . . . ?
C17 C18 C19 C20 3.2(6) . . . . ?
C17 C18 C19 C23 -177.5(4) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C23 C19 C20 C21 179.2(4) . . . . ?
C19 C20 C21 C16 -2.3(6) . . . . ?
C19 C20 C21 C24 174.7(4) . . . . ?
C17 C16 C21 C20 4.4(6) . . . . ?
C6 C16 C21 C20 179.0(3) . . . . ?
C17 C16 C21 C24 -172.3(4) . . . . ?
C6 C16 C21 C24 2.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        33.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.971
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.176
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_mt22b
_database_code_depnum_ccdc_archive 'CCDC 1447904'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H32 Bi Cl2 N Si, 0.5(C6 H6)'
_chemical_formula_sum            'C21 H35 Bi Cl2 N Si'
_chemical_formula_weight         609.47

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1484(5)
_cell_length_b                   15.3428(7)
_cell_length_c                   16.9799(8)
_cell_angle_alpha                79.412(2)
_cell_angle_beta                 86.011(2)
_cell_angle_gamma                75.179(2)
_cell_volume                     2511.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      4.867
_cell_measurement_theta_max      53.638

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    7.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1847
_exptl_absorpt_correction_T_max  0.7593
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84282
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         32.00
_reflns_number_total             17282
_reflns_number_gt                11399
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. The Uij of the atoms C19A/C19b, 
 C20A/C20b/C23A/C23b/C25A/C25b, C21A/C21b/C24A/C24b/C31A/C31b, C22A/C22b, 
 C26A/C26b, C27A/C27b, C28A/C28b, C29A/C29b, C30A/C30b, C32A/C32b, C33A/C33b 
 and C37c/C38c in the disordered 2,4,6-triisopropylphenyl group and the 
 disordered benzene molecule were constrained to be equal. The geometry within 
 both parts a/b in each of the disordered isopropyl groups was constrained to be 
 equal (esd 0.01). The atoms C19b, C20b, C21b, C22b, C23b, C24b, C25b, C28b and 
 C31b in the minor part of the disordered 2,4,6-triisopropylphenyl group were 
 constrained to lie within a plane (esd 0.02).
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0185P)²+0.9092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17282
_refine_ls_number_parameters     479
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.419893(13) 0.592492(9) 0.653020(8) 0.03044(4) Uani 1 1 d . . .
N1 N 0.3398(2) 0.68678(18) 0.73091(15) 0.0239(6) Uani 1 1 d . . .
Si1 Si 0.39815(10) 0.70622(7) 0.81951(6) 0.0313(2) Uani 1 1 d . . .
Cl1 Cl 0.49223(11) 0.45586(6) 0.75524(6) 0.0503(3) Uani 1 1 d . . .
Cl2 Cl 0.65060(11) 0.62166(8) 0.63441(9) 0.0784(5) Uani 1 1 d . . .
C1 C 0.2104(3) 0.7411(2) 0.69830(17) 0.0206(6) Uani 1 1 d . . .
C2 C 0.2050(3) 0.8227(2) 0.64286(18) 0.0222(7) Uani 1 1 d . . .
C3 C 0.0786(3) 0.8736(2) 0.61265(19) 0.0244(7) Uani 1 1 d . . .
H3 H 0.0746 0.9289 0.5758 0.029 Uiso 1 1 calc R . .
C4 C -0.0409(3) 0.8468(2) 0.63429(19) 0.0230(7) Uani 1 1 d . . .
C5 C -0.0333(3) 0.7658(2) 0.68846(19) 0.0257(7) Uani 1 1 d . . .
H5 H -0.1145 0.7465 0.7037 0.031 Uiso 1 1 calc R . .
C6 C 0.0893(3) 0.7122(2) 0.72109(18) 0.0230(7) Uani 1 1 d . . .
C7 C 0.3327(3) 0.8544(2) 0.6144(2) 0.0269(7) Uani 1 1 d . . .
H7 H 0.4093 0.8149 0.6485 0.032 Uiso 1 1 calc R . .
C8 C 0.3696(3) 0.8419(3) 0.5278(2) 0.0390(9) Uani 1 1 d . . .
H8A H 0.3772 0.7781 0.5229 0.059 Uiso 1 1 calc R . .
H8B H 0.4568 0.8572 0.5123 0.059 Uiso 1 1 calc R . .
H8C H 0.2983 0.8822 0.4925 0.059 Uiso 1 1 calc R . .
C9 C 0.3202(4) 0.9541(2) 0.6235(2) 0.0400(9) Uani 1 1 d . . .
H9A H 0.2952 0.9612 0.6792 0.060 Uiso 1 1 calc R . .
H9B H 0.2496 0.9949 0.5880 0.060 Uiso 1 1 calc R . .
H9C H 0.4076 0.9696 0.6092 0.060 Uiso 1 1 calc R . .
C10 C -0.1751(3) 0.9039(2) 0.5998(2) 0.0266(7) Uani 1 1 d . . .
H10 H -0.1542 0.9518 0.5558 0.032 Uiso 1 1 calc R . .
C11 C -0.2648(4) 0.9536(3) 0.6621(2) 0.0398(9) Uani 1 1 d . . .
H11A H -0.2134 0.9883 0.6854 0.060 Uiso 1 1 calc R . .
H11B H -0.2925 0.9087 0.7045 0.060 Uiso 1 1 calc R . .
H11C H -0.3460 0.9956 0.6364 0.060 Uiso 1 1 calc R . .
C12 C -0.2540(3) 0.8495(2) 0.5632(2) 0.0372(9) Uani 1 1 d . . .
H12A H -0.3343 0.8914 0.5364 0.056 Uiso 1 1 calc R . .
H12B H -0.2831 0.8052 0.6055 0.056 Uiso 1 1 calc R . .
H12C H -0.1953 0.8170 0.5240 0.056 Uiso 1 1 calc R . .
C13 C 0.0907(3) 0.6233(2) 0.7788(2) 0.0293(8) Uani 1 1 d . . .
H13 H 0.1861 0.5960 0.7974 0.035 Uiso 1 1 calc R . .
C14 C -0.0010(4) 0.6388(3) 0.8522(2) 0.0417(9) Uani 1 1 d . . .
H14A H 0.0047 0.5802 0.8881 0.063 Uiso 1 1 calc R . .
H14B H -0.0954 0.6655 0.8355 0.063 Uiso 1 1 calc R . .
H14C H 0.0285 0.6807 0.8803 0.063 Uiso 1 1 calc R . .
C15 C 0.0500(4) 0.5549(3) 0.7357(2) 0.0477(10) Uani 1 1 d . . .
H15A H 0.0566 0.4969 0.7726 0.071 Uiso 1 1 calc R . .
H15B H 0.1114 0.5445 0.6893 0.071 Uiso 1 1 calc R . .
H15C H -0.0439 0.5797 0.7176 0.071 Uiso 1 1 calc R . .
C16 C 0.3928(4) 0.6118(3) 0.9048(2) 0.0434(10) Uani 1 1 d . . .
H16A H 0.2984 0.6072 0.9155 0.065 Uiso 1 1 calc R . .
H16B H 0.4284 0.6244 0.9526 0.065 Uiso 1 1 calc R . .
H16C H 0.4487 0.5539 0.8913 0.065 Uiso 1 1 calc R . .
C17 C 0.5759(4) 0.7184(4) 0.8066(3) 0.0688(15) Uani 1 1 d . . .
H17A H 0.6359 0.6620 0.7925 0.103 Uiso 1 1 calc R . .
H17B H 0.6056 0.7295 0.8568 0.103 Uiso 1 1 calc R . .
H17C H 0.5803 0.7700 0.7637 0.103 Uiso 1 1 calc R . .
C18 C 0.2839(5) 0.8130(3) 0.8447(3) 0.0587(12) Uani 1 1 d . . .
H18A H 0.1891 0.8084 0.8466 0.088 Uiso 1 1 calc R . .
H18B H 0.2945 0.8649 0.8037 0.088 Uiso 1 1 calc R . .
H18C H 0.3076 0.8222 0.8970 0.088 Uiso 1 1 calc R . .
Bi2 Bi 0.876368(13) 0.425772(8) 0.608943(7) 0.02734(4) Uani 1 1 d . A .
N2 N 0.9328(3) 0.30008(17) 0.68973(15) 0.0225(6) Uani 1 1 d . . .
Si2 Si 0.89239(9) 0.19539(6) 0.68960(6) 0.0265(2) Uani 1 1 d . A .
Cl3 Cl 0.66064(10) 0.40732(7) 0.55992(6) 0.0466(2) Uani 1 1 d . . .
Cl4 Cl 0.99361(10) 0.38147(6) 0.48214(5) 0.0436(2) Uani 1 1 d . . .
C19A C 1.0290(9) 0.3065(6) 0.7459(5) 0.0210(9) Uani 0.617(7) 1 d P A 1
C20A C 1.1698(8) 0.2961(5) 0.7250(4) 0.0244(8) Uani 0.617(7) 1 d P A 1
C21A C 1.2549(7) 0.3045(4) 0.7820(3) 0.0250(6) Uani 0.617(7) 1 d P A 1
H21A H 1.3485 0.2984 0.7675 0.030 Uiso 0.617(7) 1 calc PR A 1
C22A C 1.2135(6) 0.3212(5) 0.8588(4) 0.0252(12) Uani 0.617(7) 1 d P A 1
C23A C 1.0758(6) 0.3310(4) 0.8770(4) 0.0244(8) Uani 0.617(7) 1 d P A 1
H23A H 1.0444 0.3413 0.9293 0.029 Uiso 0.617(7) 1 calc PR A 1
C24A C 0.9805(7) 0.3267(6) 0.8236(5) 0.0250(6) Uani 0.617(7) 1 d P A 1
C25A C 1.2300(10) 0.2763(6) 0.6436(4) 0.0244(8) Uani 0.617(7) 1 d PD A 1
H25A H 1.1564 0.2702 0.6102 0.029 Uiso 0.617(7) 1 calc PR A 1
C26A C 1.287(4) 0.3574(17) 0.602(4) 0.052(4) Uani 0.617(7) 1 d PD A 1
H26A H 1.3236 0.3469 0.5487 0.079 Uiso 0.617(7) 1 calc PR A 1
H26B H 1.3603 0.3631 0.6342 0.079 Uiso 0.617(7) 1 calc PR A 1
H26C H 1.2142 0.4139 0.5970 0.079 Uiso 0.617(7) 1 calc PR A 1
C27A C 1.342(3) 0.1871(13) 0.6539(15) 0.044(3) Uani 0.617(7) 1 d PD A 1
H27A H 1.3801 0.1750 0.6012 0.066 Uiso 0.617(7) 1 calc PR A 1
H27B H 1.3037 0.1365 0.6805 0.066 Uiso 0.617(7) 1 calc PR A 1
H27C H 1.4145 0.1927 0.6865 0.066 Uiso 0.617(7) 1 calc PR A 1
C28A C 1.3146(6) 0.3261(5) 0.9186(4) 0.0349(13) Uani 0.617(7) 1 d PD A 1
H28A H 1.3836 0.3530 0.8843 0.042 Uiso 0.617(7) 1 calc PR A 1
C29A C 1.261(4) 0.3930(11) 0.9745(18) 0.070(5) Uani 0.617(7) 1 d PD A 1
H29A H 1.2041 0.4494 0.9449 0.106 Uiso 0.617(7) 1 calc PR A 1
H29B H 1.3375 0.4069 0.9976 0.106 Uiso 0.617(7) 1 calc PR A 1
H29C H 1.2062 0.3663 1.0176 0.106 Uiso 0.617(7) 1 calc PR A 1
C30A C 1.392(3) 0.237(2) 0.954(4) 0.102(7) Uani 0.617(7) 1 d PD A 1
H30A H 1.4312 0.2014 0.9118 0.153 Uiso 0.617(7) 1 calc PR A 1
H30B H 1.3321 0.2048 0.9894 0.153 Uiso 0.617(7) 1 calc PR A 1
H30C H 1.4656 0.2429 0.9855 0.153 Uiso 0.617(7) 1 calc PR A 1
C31A C 0.8332(7) 0.3438(6) 0.8498(5) 0.0250(6) Uani 0.617(7) 1 d PD A 1
H31A H 0.7804 0.3416 0.8029 0.030 Uiso 0.617(7) 1 calc PR A 1
C32A C 0.776(12) 0.4381(15) 0.874(3) 0.049(5) Uani 0.617(7) 1 d PD A 1
H32A H 0.6797 0.4453 0.8897 0.073 Uiso 0.617(7) 1 calc PR A 1
H32B H 0.7847 0.4858 0.8281 0.073 Uiso 0.617(7) 1 calc PR A 1
H32C H 0.8273 0.4433 0.9188 0.073 Uiso 0.617(7) 1 calc PR A 1
C33A C 0.8074(10) 0.2693(10) 0.9176(8) 0.046(2) Uani 0.617(7) 1 d PD A 1
H33A H 0.7095 0.2806 0.9305 0.069 Uiso 0.617(7) 1 calc PR A 1
H33B H 0.8565 0.2699 0.9651 0.069 Uiso 0.617(7) 1 calc PR A 1
H33C H 0.8396 0.2094 0.9009 0.069 Uiso 0.617(7) 1 calc PR A 1
C19B C 1.0193(12) 0.3105(8) 0.7525(7) 0.0210(9) Uani 0.383(7) 1 d PGD A 2
C20B C 1.1600(13) 0.2918(7) 0.7412(4) 0.0244(8) Uani 0.383(7) 1 d PGD A 2
C21B C 1.2425(8) 0.2897(5) 0.8039(5) 0.0250(6) Uani 0.383(7) 1 d PGD A 2
H21B H 1.3387 0.2770 0.7961 0.030 Uiso 0.383(7) 1 calc PR A 2
C22B C 1.1842(8) 0.3063(5) 0.8779(4) 0.0252(12) Uani 0.383(7) 1 d PGD A 2
C23B C 1.0435(8) 0.3249(6) 0.8893(6) 0.0244(8) Uani 0.383(7) 1 d PGD A 2
H23B H 1.0037 0.3362 0.9399 0.029 Uiso 0.383(7) 1 calc PR A 2
C24B C 0.9610(8) 0.3270(7) 0.8266(8) 0.0250(6) Uani 0.383(7) 1 d PGD A 2
C25B C 1.2274(16) 0.2715(9) 0.6635(6) 0.0244(8) Uani 0.383(7) 1 d PD A 2
H25B H 1.1533 0.2659 0.6303 0.029 Uiso 0.383(7) 1 calc PR A 2
C26B C 1.288(6) 0.348(3) 0.614(6) 0.052(4) Uani 0.383(7) 1 d PD A 2
H26D H 1.2173 0.4055 0.6068 0.079 Uiso 0.383(7) 1 calc PR A 2
H26E H 1.3189 0.3315 0.5613 0.079 Uiso 0.383(7) 1 calc PR A 2
H26F H 1.3646 0.3542 0.6420 0.079 Uiso 0.383(7) 1 calc PR A 2
C27B C 1.333(5) 0.179(2) 0.671(3) 0.044(3) Uani 0.383(7) 1 d PD A 2
H27D H 1.3729 0.1699 0.6182 0.066 Uiso 0.383(7) 1 calc PR A 2
H27E H 1.2880 0.1300 0.6930 0.066 Uiso 0.383(7) 1 calc PR A 2
H27F H 1.4045 0.1783 0.7072 0.066 Uiso 0.383(7) 1 calc PR A 2
C28B C 1.2723(11) 0.3037(7) 0.9500(7) 0.0349(13) Uani 0.383(7) 1 d PD A 2
H28B H 1.2254 0.2775 0.9990 0.042 Uiso 0.383(7) 1 calc PR A 2
C29B C 1.259(6) 0.4021(18) 0.956(3) 0.070(5) Uani 0.383(7) 1 d PD A 2
H29D H 1.1626 0.4336 0.9598 0.106 Uiso 0.383(7) 1 calc PR A 2
H29E H 1.3009 0.4317 0.9080 0.106 Uiso 0.383(7) 1 calc PR A 2
H29F H 1.3058 0.4051 1.0036 0.106 Uiso 0.383(7) 1 calc PR A 2
C30B C 1.409(5) 0.246(3) 0.949(6) 0.102(7) Uani 0.383(7) 1 d PD A 2
H30D H 1.4178 0.2081 0.9077 0.153 Uiso 0.383(7) 1 calc PR A 2
H30E H 1.4273 0.2065 1.0017 0.153 Uiso 0.383(7) 1 calc PR A 2
H30F H 1.4742 0.2843 0.9380 0.153 Uiso 0.383(7) 1 calc PR A 2
C31B C 0.8044(12) 0.3490(10) 0.8432(9) 0.0250(6) Uani 0.383(7) 1 d PD A 2
H31B H 0.7566 0.3541 0.7924 0.030 Uiso 0.383(7) 1 calc PR A 2
C32B C 0.766(19) 0.442(3) 0.872(6) 0.049(5) Uani 0.383(7) 1 d PD A 2
H32D H 0.6690 0.4562 0.8873 0.073 Uiso 0.383(7) 1 calc PR A 2
H32E H 0.7831 0.4892 0.8281 0.073 Uiso 0.383(7) 1 calc PR A 2
H32F H 0.8208 0.4387 0.9178 0.073 Uiso 0.383(7) 1 calc PR A 2
C33B C 0.7629(18) 0.2764(18) 0.9071(15) 0.046(2) Uani 0.383(7) 1 d PD A 2
H33D H 0.8049 0.2156 0.8942 0.069 Uiso 0.383(7) 1 calc PR A 2
H33E H 0.6635 0.2867 0.9087 0.069 Uiso 0.383(7) 1 calc PR A 2
H33F H 0.7936 0.2804 0.9595 0.069 Uiso 0.383(7) 1 calc PR A 2
C34 C 0.7087(3) 0.2035(3) 0.7150(2) 0.0423(10) Uani 1 1 d . . .
H34A H 0.6886 0.2177 0.7692 0.063 Uiso 1 1 calc R A .
H34B H 0.6881 0.1450 0.7126 0.063 Uiso 1 1 calc R . .
H34C H 0.6527 0.2521 0.6766 0.063 Uiso 1 1 calc R . .
C35 C 0.9331(4) 0.1627(3) 0.5887(2) 0.0416(9) Uani 1 1 d . . .
H35A H 1.0307 0.1554 0.5767 0.062 Uiso 1 1 calc R A .
H35B H 0.8807 0.2106 0.5483 0.062 Uiso 1 1 calc R . .
H35C H 0.9092 0.1048 0.5882 0.062 Uiso 1 1 calc R . .
C36 C 1.0003(4) 0.1057(3) 0.7641(2) 0.0427(9) Uani 1 1 d . . .
H36A H 1.0965 0.1046 0.7523 0.064 Uiso 1 1 calc R A .
H36B H 0.9852 0.0458 0.7609 0.064 Uiso 1 1 calc R . .
H36C H 0.9757 0.1194 0.8181 0.064 Uiso 1 1 calc R . .
C37A C 0.8293(11) 0.9693(9) 1.0111(5) 0.105(4) Uiso 0.508(4) 1 d PG B 1
H37A H 0.8737 0.9737 1.0571 0.126 Uiso 0.508(4) 1 calc PR B 1
C38A C 0.6910(11) 1.0102(7) 1.0017(5) 0.113(5) Uiso 0.508(4) 1 d PG B 1
H38A H 0.6409 1.0424 1.0414 0.136 Uiso 0.508(4) 1 calc PR B 1
C39A C 0.6260(7) 1.0038(6) 0.9343(6) 0.084(3) Uiso 0.508(4) 1 d PG B 1
H39A H 0.5315 1.0317 0.9280 0.101 Uiso 0.508(4) 1 calc PR B 1
C40A C 0.6993(10) 0.9567(7) 0.8763(5) 0.104(7) Uiso 0.508(4) 1 d PG B 1
H40A H 0.6548 0.9523 0.8303 0.125 Uiso 0.508(4) 1 calc PR B 1
C41A C 0.8376(9) 0.9158(7) 0.8857(6) 0.082(5) Uiso 0.508(4) 1 d PG B 1
H41A H 0.8877 0.8836 0.8460 0.099 Uiso 0.508(4) 1 calc PR B 1
C42A C 0.9026(7) 0.9222(7) 0.9531(7) 0.116(5) Uiso 0.508(4) 1 d PG B 1
H42A H 0.9971 0.8943 0.9594 0.139 Uiso 0.508(4) 1 calc PR B 1
C37B C 0.7856(19) 1.0087(12) 0.9955(14) 0.084(8) Uiso 0.253(14) 1 d PG C 2
H37B H 0.7768 1.0471 1.0345 0.100 Uiso 0.253(14) 1 calc PR C 2
C38B C 0.6885(15) 1.0286(9) 0.9367(13) 0.074(7) Uiso 0.253(14) 1 d PG C 2
H38B H 0.6134 1.0805 0.9355 0.089 Uiso 0.253(14) 1 calc PR C 2
C39B C 0.7014(13) 0.9724(12) 0.8795(9) 0.053(8) Uiso 0.253(14) 1 d PG C 2
H39B H 0.6350 0.9860 0.8393 0.063 Uiso 0.253(14) 1 calc PR C 2
C40B C 0.8113(15) 0.8964(11) 0.8812(8) 0.051(6) Uiso 0.253(14) 1 d PG C 2
H40B H 0.8201 0.8581 0.8422 0.062 Uiso 0.253(14) 1 calc PR C 2
C41B C 0.9084(15) 0.8766(10) 0.9400(9) 0.070(9) Uiso 0.253(14) 1 d PG C 2
H41B H 0.9836 0.8246 0.9412 0.084 Uiso 0.253(14) 1 calc PR C 2
C42B C 0.8955(17) 0.9327(13) 0.9971(11) 0.074(7) Uiso 0.253(14) 1 d PG C 2
H42B H 0.9619 0.9191 1.0373 0.089 Uiso 0.253(14) 1 calc PR C 2
C37C C 0.7672(18) 0.9780(13) 1.0383(12) 0.073(6) Uiso 0.239(14) 1 d PG D 3
H37C H 0.7572 0.9928 1.0906 0.088 Uiso 0.239(14) 1 calc PR D 3
C38C C 0.6839(16) 1.0332(11) 0.9775(16) 0.073(6) Uiso 0.239(14) 1 d PG D 3
H38C H 0.6168 1.0857 0.9883 0.088 Uiso 0.239(14) 1 calc PR D 3
C39C C 0.699(2) 1.0115(18) 0.9009(12) 0.121(11) Uiso 0.239(14) 1 d PG D 3
H39C H 0.6415 1.0492 0.8593 0.145 Uiso 0.239(14) 1 calc PR D 3
C40C C 0.797(3) 0.9346(19) 0.8850(9) 0.121(13) Uiso 0.239(14) 1 d PG D 3
H40C H 0.8066 0.9198 0.8327 0.145 Uiso 0.239(14) 1 calc PR D 3
C41C C 0.880(2) 0.8795(12) 0.9458(11) 0.079(10) Uiso 0.239(14) 1 d PG D 3
H41C H 0.9470 0.8269 0.9350 0.095 Uiso 0.239(14) 1 calc PR D 3
C42C C 0.8653(18) 0.9011(12) 1.0225(10) 0.069(7) Uiso 0.239(14) 1 d PG D 3
H42C H 0.9223 0.8634 1.0640 0.083 Uiso 0.239(14) 1 calc PR D 3


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.111(3) . ?
Bi1 Cl1 2.4492(10) . ?
Bi1 Cl2 2.4825(11) . ?
N1 C1 1.448(4) . ?
N1 Si1 1.756(3) . ?
Si1 C18 1.851(4) . ?
Si1 C17 1.855(4) . ?
Si1 C16 1.860(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C10 1.509(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C13 1.524(4) . ?
C7 C8 1.526(5) . ?
C7 C9 1.537(5) . ?
C7 H7 1.0000 . ?
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 C12 1.525(4) . ?
C10 C11 1.529(5) . ?
C10 H10 1.0000 . ?
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 C14 1.520(5) . ?
C13 C15 1.534(5) . ?
C13 H13 1.0000 . ?
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 . ?
Bi2 N2 2.122(3) . ?
Bi2 Cl3 2.4946(9) . ?
Bi2 Cl4 2.5063(9) . ?
N2 C19A 1.445(7) . ?
N2 C19B 1.482(7) . ?
N2 Si2 1.757(3) . ?
Si2 C34 1.862(3) . ?
Si2 C35 1.862(4) . ?
Si2 C36 1.864(4) . ?
C19A C20A 1.423(7) . ?
C19A C24A 1.434(7) . ?
C20A C21A 1.385(7) . ?
C20A C25A 1.523(7) . ?
C21A C22A 1.391(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.386(7) . ?
C22A C28A 1.517(8) . ?
C23A C24A 1.392(7) . ?
C23A H23A 0.9500 . ?
C24A C31A 1.501(8) . ?
C25A C27A 1.530(7) . ?
C25A C26A 1.540(8) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C30A 1.44(3) . ?
C28A C29A 1.500(16) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C33A 1.526(6) . ?
C31A C32A 1.533(12) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C25B 1.490(10) . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B C28B 1.555(12) . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C31B 1.555(12) . ?
C25B C27B 1.532(8) . ?
C25B C26B 1.542(10) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C30B 1.44(3) . ?
C28B C29B 1.501(17) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C33B 1.525(8) . ?
C31B C32B 1.532(13) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C37C C38C 1.3900 . ?
C37C C42C 1.3900 . ?
C37C H37C 0.9500 . ?
C38C C39C 1.3900 . ?
C38C H38C 0.9500 . ?
C39C C40C 1.3900 . ?
C39C H39C 0.9500 . ?
C40C C41C 1.3900 . ?
C40C H40C 0.9500 . ?
C41C C42C 1.3900 . ?
C41C H41C 0.9500 . ?
C42C H42C 0.9500 . ?

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
N1 Bi1 Cl1 97.84(7) . . ?
N1 Bi1 Cl2 97.05(7) . . ?
Cl1 Bi1 Cl2 93.85(4) . . ?
C1 N1 Si1 120.7(2) . . ?
C1 N1 Bi1 106.10(18) . . ?
Si1 N1 Bi1 133.23(14) . . ?
N1 Si1 C18 107.49(16) . . ?
N1 Si1 C17 111.25(17) . . ?
C18 Si1 C17 109.7(2) . . ?
N1 Si1 C16 112.01(16) . . ?
C18 Si1 C16 108.30(19) . . ?
C17 Si1 C16 108.0(2) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 N1 120.0(3) . . ?
C6 C1 N1 120.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 119.8(3) . . ?
C1 C2 C7 121.6(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C10 120.7(3) . . ?
C5 C4 C10 121.3(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C13 119.5(3) . . ?
C1 C6 C13 121.7(3) . . ?
C2 C7 C8 110.9(3) . . ?
C2 C7 C9 112.5(3) . . ?
C8 C7 C9 110.5(3) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 C12 113.4(3) . . ?
C4 C10 C11 111.4(3) . . ?
C12 C10 C11 110.0(3) . . ?
C4 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C6 112.3(3) . . ?
C14 C13 C15 110.4(3) . . ?
C6 C13 C15 110.4(3) . . ?
C14 C13 H13 107.9 . . ?
C6 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 Bi2 Cl3 99.03(7) . . ?
N2 Bi2 Cl4 101.15(7) . . ?
Cl3 Bi2 Cl4 88.63(3) . . ?
C19A N2 C19B 5.9(9) . . ?
C19A N2 Si2 120.4(4) . . ?
C19B N2 Si2 121.0(5) . . ?
C19A N2 Bi2 109.6(4) . . ?
C19B N2 Bi2 109.3(5) . . ?
Si2 N2 Bi2 129.74(13) . . ?
N2 Si2 C34 111.11(15) . . ?
N2 Si2 C35 109.24(15) . . ?
C34 Si2 C35 109.60(18) . . ?
N2 Si2 C36 108.61(15) . . ?
C34 Si2 C36 110.00(18) . . ?
C35 Si2 C36 108.23(18) . . ?
C20A C19A C24A 119.5(4) . . ?
C20A C19A N2 121.4(6) . . ?
C24A C19A N2 119.1(6) . . ?
C21A C20A C19A 117.7(4) . . ?
C21A C20A C25A 119.1(5) . . ?
C19A C20A C25A 123.2(5) . . ?
C20A C21A C22A 124.9(5) . . ?
C20A C21A H21A 117.5 . . ?
C22A C21A H21A 117.5 . . ?
C23A C22A C21A 115.6(5) . . ?
C23A C22A C28A 122.9(5) . . ?
C21A C22A C28A 121.5(5) . . ?
C22A C23A C24A 124.3(5) . . ?
C22A C23A H23A 117.8 . . ?
C24A C23A H23A 117.8 . . ?
C23A C24A C19A 117.9(5) . . ?
C23A C24A C31A 118.6(6) . . ?
C19A C24A C31A 123.5(6) . . ?
C20A C25A C27A 110.2(10) . . ?
C20A C25A C26A 108(2) . . ?
C27A C25A C26A 110.8(7) . . ?
C20A C25A H25A 109.2 . . ?
C27A C25A H25A 109.2 . . ?
C26A C25A H25A 109.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C30A C28A C29A 116(2) . . ?
C30A C28A C22A 112.1(16) . . ?
C29A C28A C22A 115.4(12) . . ?
C30A C28A H28A 103.6 . . ?
C29A C28A H28A 103.6 . . ?
C22A C28A H28A 103.6 . . ?
C24A C31A C33A 112.0(6) . . ?
C24A C31A C32A 113(4) . . ?
C33A C31A C32A 109.8(7) . . ?
C24A C31A H31A 107.1 . . ?
C33A C31A H31A 107.1 . . ?
C32A C31A H31A 107.1 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B N2 119.9(8) . . ?
C24B C19B N2 119.5(8) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B C25B 121.9(7) . . ?
C21B C20B C25B 118.0(7) . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B C28B 121.9(6) . . ?
C23B C22B C28B 118.1(6) . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B C31B 117.3(8) . . ?
C19B C24B C31B 122.7(8) . . ?
C20B C25B C27B 113.6(17) . . ?
C20B C25B C26B 116(4) . . ?
C27B C25B C26B 110.4(10) . . ?
C20B C25B H25B 105.5 . . ?
C27B C25B H25B 105.5 . . ?
C26B C25B H25B 105.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C30B C28B C29B 116(2) . . ?
C30B C28B C22B 115(3) . . ?
C29B C28B C22B 105(2) . . ?
C30B C28B H28B 106.2 . . ?
C29B C28B H28B 106.2 . . ?
C22B C28B H28B 106.2 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33B C31B C32B 109.9(10) . . ?
C33B C31B C24B 112.3(10) . . ?
C32B C31B C24B 106(7) . . ?
C33B C31B H31B 109.4 . . ?
C32B C31B H31B 109.4 . . ?
C24B C31B H31B 109.4 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C42B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C38C C37C C42C 120.0 . . ?
C38C C37C H37C 120.0 . . ?
C42C C37C H37C 120.0 . . ?
C39C C38C C37C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C38C C39C C40C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C40C C39C H39C 120.0 . . ?
C41C C40C C39C 120.0 . . ?
C41C C40C H40C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
C40C C41C C42C 120.0 . . ?
C40C C41C H41C 120.0 . . ?
C42C C41C H41C 120.0 . . ?
C41C C42C C37C 120.0 . . ?
C41C C42C H42C 120.0 . . ?
C37C C42C H42C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Bi1 N1 C1 -134.97(17) . . . . ?
Cl2 Bi1 N1 C1 130.14(17) . . . . ?
Cl1 Bi1 N1 Si1 44.21(19) . . . . ?
Cl2 Bi1 N1 Si1 -50.69(19) . . . . ?
C1 N1 Si1 C18 -9.5(3) . . . . ?
Bi1 N1 Si1 C18 171.4(2) . . . . ?
C1 N1 Si1 C17 -129.7(3) . . . . ?
Bi1 N1 Si1 C17 51.2(3) . . . . ?
C1 N1 Si1 C16 109.3(2) . . . . ?
Bi1 N1 Si1 C16 -69.8(2) . . . . ?
Si1 N1 C1 C2 90.3(3) . . . . ?
Bi1 N1 C1 C2 -90.4(3) . . . . ?
Si1 N1 C1 C6 -90.5(3) . . . . ?
Bi1 N1 C1 C6 88.8(3) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C7 -177.7(3) . . . . ?
N1 C1 C2 C7 1.6(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C7 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C10 -179.7(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C10 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 C13 -178.8(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
N1 C1 C6 C5 -179.8(3) . . . . ?
C2 C1 C6 C13 178.2(3) . . . . ?
N1 C1 C6 C13 -1.1(4) . . . . ?
C3 C2 C7 C8 -70.9(4) . . . . ?
C1 C2 C7 C8 107.6(3) . . . . ?
C3 C2 C7 C9 53.3(4) . . . . ?
C1 C2 C7 C9 -128.2(3) . . . . ?
C3 C4 C10 C12 128.0(3) . . . . ?
C5 C4 C10 C12 -51.9(4) . . . . ?
C3 C4 C10 C11 -107.3(3) . . . . ?
C5 C4 C10 C11 72.8(4) . . . . ?
C5 C6 C13 C14 -59.0(4) . . . . ?
C1 C6 C13 C14 122.3(3) . . . . ?
C5 C6 C13 C15 64.7(4) . . . . ?
C1 C6 C13 C15 -114.0(3) . . . . ?
Cl3 Bi2 N2 C19A -160.6(4) . . . . ?
Cl4 Bi2 N2 C19A 109.0(4) . . . . ?
Cl3 Bi2 N2 C19B -154.4(6) . . . . ?
Cl4 Bi2 N2 C19B 115.3(6) . . . . ?
Cl3 Bi2 N2 Si2 25.91(18) . . . . ?
Cl4 Bi2 N2 Si2 -64.47(17) . . . . ?
C19A N2 Si2 C34 117.1(5) . . . . ?
C19B N2 Si2 C34 110.3(7) . . . . ?
Bi2 N2 Si2 C34 -70.0(2) . . . . ?
C19A N2 Si2 C35 -121.9(5) . . . . ?
C19B N2 Si2 C35 -128.6(7) . . . . ?
Bi2 N2 Si2 C35 51.1(2) . . . . ?
C19A N2 Si2 C36 -4.0(5) . . . . ?
C19B N2 Si2 C36 -10.8(7) . . . . ?
Bi2 N2 Si2 C36 168.91(18) . . . . ?
C19B N2 C19A C20A -168(8) . . . . ?
Si2 N2 C19A C20A 93.9(6) . . . . ?
Bi2 N2 C19A C20A -80.3(6) . . . . ?
C19B N2 C19A C24A 10(8) . . . . ?
Si2 N2 C19A C24A -88.0(6) . . . . ?
Bi2 N2 C19A C24A 97.8(5) . . . . ?
C24A C19A C20A C21A 1.1(8) . . . . ?
N2 C19A C20A C21A 179.2(7) . . . . ?
C24A C19A C20A C25A -179.0(5) . . . . ?
N2 C19A C20A C25A -0.9(9) . . . . ?
C19A C20A C21A C22A 0.9(9) . . . . ?
C25A C20A C21A C22A -179.0(5) . . . . ?
C20A C21A C22A C23A -0.9(9) . . . . ?
C20A C21A C22A C28A 177.8(6) . . . . ?
C21A C22A C23A C24A -1.2(9) . . . . ?
C28A C22A C23A C24A -179.9(6) . . . . ?
C22A C23A C24A C19A 3.1(8) . . . . ?
C22A C23A C24A C31A -176.6(6) . . . . ?
C20A C19A C24A C23A -3.0(8) . . . . ?
N2 C19A C24A C23A 178.9(7) . . . . ?
C20A C19A C24A C31A 176.7(6) . . . . ?
N2 C19A C24A C31A -1.4(9) . . . . ?
C21A C20A C25A C27A 58.3(17) . . . . ?
C19A C20A C25A C27A -121.7(17) . . . . ?
C21A C20A C25A C26A -63(2) . . . . ?
C19A C20A C25A C26A 117(2) . . . . ?
C23A C22A C28A C30A 101(3) . . . . ?
C21A C22A C28A C30A -78(3) . . . . ?
C23A C22A C28A C29A -35.5(17) . . . . ?
C21A C22A C28A C29A 145.9(15) . . . . ?
C23A C24A C31A C33A -66.3(10) . . . . ?
C19A C24A C31A C33A 114.1(9) . . . . ?
C23A C24A C31A C32A 59(3) . . . . ?
C19A C24A C31A C32A -121(3) . . . . ?
C19A N2 C19B C20B 4(7) . . . . ?
Si2 N2 C19B C20B 89.8(7) . . . . ?
Bi2 N2 C19B C20B -90.0(5) . . . . ?
C19A N2 C19B C24B -167(8) . . . . ?
Si2 N2 C19B C24B -81.7(6) . . . . ?
Bi2 N2 C19B C24B 98.5(5) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
N2 C19B C20B C21B -171.5(8) . . . . ?
C24B C19B C20B C25B 178.5(5) . . . . ?
N2 C19B C20B C25B 7.1(8) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C25B C20B C21B C22B -178.6(4) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C20B C21B C22B C28B 179.4(5) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C28B C22B C23B C24B -179.4(4) . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C22B C23B C24B C31B -179.6(5) . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
N2 C19B C24B C23B 171.5(8) . . . . ?
C20B C19B C24B C31B 179.6(5) . . . . ?
N2 C19B C24B C31B -8.9(8) . . . . ?
C19B C20B C25B C27B -123(3) . . . . ?
C21B C20B C25B C27B 56(3) . . . . ?
C19B C20B C25B C26B 108(4) . . . . ?
C21B C20B C25B C26B -74(4) . . . . ?
C21B C22B C28B C30B -27(4) . . . . ?
C23B C22B C28B C30B 153(4) . . . . ?
C21B C22B C28B C29B 103(3) . . . . ?
C23B C22B C28B C29B -77(3) . . . . ?
C23B C24B C31B C33B -63.4(15) . . . . ?
C19B C24B C31B C33B 117.0(15) . . . . ?
C23B C24B C31B C32B 57(4) . . . . ?
C19B C24B C31B C32B -123(4) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
C42C C37C C38C C39C 0.0 . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C41C 0.0 . . . . ?
C39C C40C C41C C42C 0.0 . . . . ?
C40C C41C C42C C37C 0.0 . . . . ?
C38C C37C C42C C41C 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.142
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_mt22_1
_database_code_depnum_ccdc_archive 'CCDC 1447905'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H64 Bi Cl N2 Si2'
_chemical_formula_sum            'C36 H64 Bi Cl N2 Si2'
_chemical_formula_weight         825.50

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8401(6)
_cell_length_b                   11.5699(8)
_cell_length_c                   19.1692(11)
_cell_angle_alpha                94.760(4)
_cell_angle_beta                 101.072(4)
_cell_angle_gamma                109.648(4)
_cell_volume                     1991.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      4.521
_cell_measurement_theta_max      54.286

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4464
_exptl_absorpt_correction_T_max  0.8380
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81351
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         35.05
_reflns_number_total             17516
_reflns_number_gt                13029
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine (except C8b). The Uij of the atom 
 pairs in the disordered Trip group were restrained to be equal (except C11/12).
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17516
_refine_ls_number_parameters     460
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.809862(9) 0.200629(8) 0.181752(4) 0.02107(3) Uani 1 1 d . . .
Cl1 Cl 1.02125(8) 0.27971(6) 0.12369(3) 0.03656(15) Uani 1 1 d . A .
N1 N 0.8385(2) 0.03032(17) 0.20254(10) 0.0226(4) Uani 1 1 d . A .
N2 N 0.9102(2) 0.33632(17) 0.28011(9) 0.0198(4) Uani 1 1 d . A .
Si1 Si 0.99604(8) -0.00171(6) 0.23984(4) 0.02776(15) Uani 1 1 d . . .
Si2 Si 1.04267(7) 0.48469(6) 0.28435(4) 0.02388(14) Uani 1 1 d . . .
C1A C 0.7049(7) -0.0735(7) 0.1691(2) 0.0192(10) Uani 0.753(5) 1 d PD A 1
C2A C 0.5952(8) -0.1250(8) 0.2081(2) 0.0244(10) Uani 0.753(5) 1 d PD A 1
C3A C 0.4703(6) -0.2297(5) 0.1738(2) 0.0277(10) Uani 0.753(5) 1 d PD A 1
H3A H 0.3998 -0.2669 0.2006 0.033 Uiso 0.753(5) 1 calc PR A 1
C4A C 0.4451(5) -0.2813(4) 0.1025(2) 0.0302(11) Uani 0.753(5) 1 d PD A 1
C5A C 0.5475(8) -0.2243(8) 0.0644(3) 0.0311(13) Uani 0.753(5) 1 d PD A 1
H5A H 0.5318 -0.2583 0.0154 0.037 Uiso 0.753(5) 1 calc PR A 1
C6A C 0.6748(7) -0.1175(8) 0.0950(3) 0.0245(8) Uani 0.753(5) 1 d PD A 1
C7A C 0.6037(11) -0.0674(9) 0.2829(3) 0.0322(8) Uani 0.753(5) 1 d PD A 1
H7A H 0.7061 -0.0045 0.3021 0.039 Uiso 0.753(5) 1 calc PR A 1
C8A C 0.495(3) 0.0006(19) 0.2796(10) 0.050(2) Uani 0.753(5) 1 d PD A 1
H8A H 0.5205 0.0664 0.2501 0.075 Uiso 0.753(5) 1 calc PR A 1
H8B H 0.4998 0.0373 0.3284 0.075 Uiso 0.753(5) 1 calc PR A 1
H8C H 0.3939 -0.0584 0.2582 0.075 Uiso 0.753(5) 1 calc PR A 1
C9A C 0.5754(18) -0.1617(12) 0.3348(3) 0.0558(16) Uani 0.753(5) 1 d PD A 1
H9A H 0.4762 -0.2254 0.3166 0.084 Uiso 0.753(5) 1 calc PR A 1
H9B H 0.5820 -0.1191 0.3823 0.084 Uiso 0.753(5) 1 calc PR A 1
H9C H 0.6500 -0.2010 0.3386 0.084 Uiso 0.753(5) 1 calc PR A 1
C10A C 0.3038(6) -0.3918(4) 0.0693(2) 0.0382(11) Uani 0.753(5) 1 d PD A 1
H10A H 0.2793 -0.4399 0.1091 0.046 Uiso 0.753(5) 1 calc PR A 1
C11A C 0.1759(5) -0.3451(5) 0.0455(3) 0.0637(15) Uani 0.753(5) 1 d PD A 1
H11A H 0.0830 -0.4164 0.0271 0.096 Uiso 0.753(5) 1 calc PR A 1
H11B H 0.1963 -0.2948 0.0074 0.096 Uiso 0.753(5) 1 calc PR A 1
H11C H 0.1668 -0.2945 0.0866 0.096 Uiso 0.753(5) 1 calc PR A 1
C12A C 0.3162(6) -0.4793(4) 0.0122(3) 0.077(2) Uani 0.753(5) 1 d PD A 1
H12A H 0.4045 -0.5000 0.0290 0.115 Uiso 0.753(5) 1 calc PR A 1
H12B H 0.3247 -0.4406 -0.0311 0.115 Uiso 0.753(5) 1 calc PR A 1
H12C H 0.2277 -0.5553 0.0010 0.115 Uiso 0.753(5) 1 calc PR A 1
C13A C 0.7758(9) -0.0583(8) 0.0468(4) 0.0299(9) Uani 0.753(5) 1 d PD A 1
H13A H 0.8699 0.0029 0.0785 0.036 Uiso 0.753(5) 1 calc PR A 1
C14A C 0.706(2) 0.0120(15) -0.0021(6) 0.0421(15) Uani 0.753(5) 1 d PD A 1
H14A H 0.6145 -0.0463 -0.0348 0.063 Uiso 0.753(5) 1 calc PR A 1
H14B H 0.7751 0.0551 -0.0301 0.063 Uiso 0.753(5) 1 calc PR A 1
H14C H 0.6817 0.0730 0.0270 0.063 Uiso 0.753(5) 1 calc PR A 1
C15A C 0.8166(12) -0.1525(11) 0.0014(5) 0.0379(14) Uani 0.753(5) 1 d PD A 1
H15A H 0.7296 -0.2035 -0.0365 0.057 Uiso 0.753(5) 1 calc PR A 1
H15B H 0.8489 -0.2061 0.0324 0.057 Uiso 0.753(5) 1 calc PR A 1
H15C H 0.8972 -0.1077 -0.0204 0.057 Uiso 0.753(5) 1 calc PR A 1
C1B C 0.703(2) -0.065(2) 0.1558(9) 0.0192(10) Uani 0.247(5) 1 d PD A 2
C2B C 0.595(3) -0.120(3) 0.1948(9) 0.0244(10) Uani 0.247(5) 1 d PD A 2
C3B C 0.463(2) -0.2155(16) 0.1564(7) 0.0277(10) Uani 0.247(5) 1 d PD A 2
H3B H 0.3859 -0.2480 0.1806 0.033 Uiso 0.247(5) 1 calc PR A 2
C4B C 0.4403(19) -0.2640(14) 0.0851(7) 0.0302(11) Uani 0.247(5) 1 d PD A 2
C5B C 0.550(3) -0.214(3) 0.0498(10) 0.0311(13) Uani 0.247(5) 1 d PD A 2
H5B H 0.5329 -0.2426 -0.0001 0.037 Uiso 0.247(5) 1 calc PR A 2
C6B C 0.688(2) -0.120(3) 0.0850(10) 0.0245(8) Uani 0.247(5) 1 d PD A 2
C7B C 0.603(4) -0.070(3) 0.2710(10) 0.0322(8) Uani 0.247(5) 1 d PD A 2
H7B H 0.7077 -0.0134 0.2925 0.039 Uiso 0.247(5) 1 calc PR A 2
C8B C 0.504(9) 0.007(6) 0.271(3) 0.050(2) Uani 0.247(5) 1 d PD A 2
H8D H 0.5361 0.0750 0.2440 0.075 Uiso 0.247(5) 1 calc PR A 2
H8E H 0.5121 0.0412 0.3210 0.075 Uiso 0.247(5) 1 calc PR A 2
H8F H 0.4009 -0.0460 0.2491 0.075 Uiso 0.247(5) 1 calc PR A 2
C9B C 0.563(6) -0.170(4) 0.3189(13) 0.0558(16) Uani 0.247(5) 1 d PD A 2
H9D H 0.4555 -0.2168 0.3051 0.084 Uiso 0.247(5) 1 calc PR A 2
H9E H 0.5909 -0.1303 0.3693 0.084 Uiso 0.247(5) 1 calc PR A 2
H9F H 0.6158 -0.2268 0.3129 0.084 Uiso 0.247(5) 1 calc PR A 2
C10B C 0.3005(19) -0.3748(12) 0.0492(6) 0.0382(11) Uani 0.247(5) 1 d PD A 2
H10B H 0.2142 -0.3590 0.0625 0.046 Uiso 0.247(5) 1 calc PR A 2
C11B C 0.3120(14) -0.4917(9) 0.0797(6) 0.042(3) Uani 0.247(5) 1 d PD A 2
H11D H 0.2169 -0.5610 0.0626 0.063 Uiso 0.247(5) 1 calc PR A 2
H11E H 0.3365 -0.4744 0.1324 0.063 Uiso 0.247(5) 1 calc PR A 2
H11F H 0.3899 -0.5138 0.0634 0.063 Uiso 0.247(5) 1 calc PR A 2
C12B C 0.2717(16) -0.3969(13) -0.0301(5) 0.066(6) Uani 0.247(5) 1 d PD A 2
H12D H 0.3592 -0.4040 -0.0445 0.100 Uiso 0.247(5) 1 calc PR A 2
H12E H 0.2503 -0.3273 -0.0492 0.100 Uiso 0.247(5) 1 calc PR A 2
H12F H 0.1863 -0.4740 -0.0492 0.100 Uiso 0.247(5) 1 calc PR A 2
C13B C 0.784(3) -0.054(3) 0.0360(12) 0.0299(9) Uani 0.247(5) 1 d PD A 2
H13B H 0.8742 0.0129 0.0670 0.036 Uiso 0.247(5) 1 calc PR A 2
C14B C 0.700(7) 0.008(5) -0.013(2) 0.0421(15) Uani 0.247(5) 1 d PD A 2
H14D H 0.6100 -0.0558 -0.0438 0.063 Uiso 0.247(5) 1 calc PR A 2
H14E H 0.7631 0.0524 -0.0434 0.063 Uiso 0.247(5) 1 calc PR A 2
H14F H 0.6727 0.0665 0.0158 0.063 Uiso 0.247(5) 1 calc PR A 2
C15B C 0.834(4) -0.141(4) -0.0092(19) 0.0379(14) Uani 0.247(5) 1 d PD A 2
H15D H 0.9066 -0.1658 0.0223 0.057 Uiso 0.247(5) 1 calc PR A 2
H15E H 0.8799 -0.0972 -0.0453 0.057 Uiso 0.247(5) 1 calc PR A 2
H15F H 0.7481 -0.2148 -0.0334 0.057 Uiso 0.247(5) 1 calc PR A 2
C16 C 0.9632(4) -0.0948(3) 0.31370(17) 0.0491(8) Uani 1 1 d . A .
H16A H 0.9422 -0.0471 0.3523 0.074 Uiso 1 1 calc R . .
H16B H 1.0518 -0.1138 0.3327 0.074 Uiso 1 1 calc R . .
H16C H 0.8784 -0.1725 0.2950 0.074 Uiso 1 1 calc R . .
C17 C 1.0466(4) -0.0964(3) 0.17286(17) 0.0486(8) Uani 1 1 d . A .
H17A H 0.9628 -0.1745 0.1534 0.073 Uiso 1 1 calc R . .
H17B H 1.1330 -0.1146 0.1964 0.073 Uiso 1 1 calc R . .
H17C H 1.0705 -0.0499 0.1336 0.073 Uiso 1 1 calc R . .
C18 C 1.1558(3) 0.1467(3) 0.27395(16) 0.0392(7) Uani 1 1 d . A .
H18A H 1.1770 0.1914 0.2338 0.059 Uiso 1 1 calc R . .
H18B H 1.2432 0.1290 0.2967 0.059 Uiso 1 1 calc R . .
H18C H 1.1315 0.1979 0.3094 0.059 Uiso 1 1 calc R . .
C19 C 0.7988(2) 0.3209(2) 0.32154(11) 0.0197(4) Uani 1 1 d . . .
C20 C 0.6740(2) 0.3554(2) 0.29948(12) 0.0206(4) Uani 1 1 d . A .
C21 C 0.5724(3) 0.3414(2) 0.34259(12) 0.0252(5) Uani 1 1 d . . .
H21 H 0.4884 0.3638 0.3271 0.030 Uiso 1 1 calc R A .
C22 C 0.5886(2) 0.2963(2) 0.40686(12) 0.0240(5) Uani 1 1 d . A .
C23 C 0.7113(3) 0.2617(2) 0.42751(12) 0.0257(5) Uani 1 1 d . . .
H23 H 0.7245 0.2305 0.4716 0.031 Uiso 1 1 calc R A .
C24 C 0.8152(2) 0.2708(2) 0.38632(12) 0.0216(5) Uani 1 1 d . A .
C25 C 0.6437(3) 0.4086(2) 0.23026(12) 0.0252(5) Uani 1 1 d . . .
H25 H 0.7257 0.4136 0.2055 0.030 Uiso 1 1 calc R A .
C26 C 0.6421(3) 0.5394(3) 0.24591(15) 0.0361(6) Uani 1 1 d . A .
H26A H 0.5579 0.5362 0.2670 0.054 Uiso 1 1 calc R . .
H26B H 0.6324 0.5739 0.2010 0.054 Uiso 1 1 calc R . .
H26C H 0.7348 0.5923 0.2798 0.054 Uiso 1 1 calc R . .
C27 C 0.4969(3) 0.3247(3) 0.17867(13) 0.0344(6) Uani 1 1 d . A .
H27A H 0.4141 0.3221 0.2007 0.052 Uiso 1 1 calc R . .
H27B H 0.4979 0.2405 0.1690 0.052 Uiso 1 1 calc R . .
H27C H 0.4850 0.3578 0.1334 0.052 Uiso 1 1 calc R . .
C28 C 0.4753(3) 0.2820(2) 0.45220(12) 0.0288(5) Uani 1 1 d . . .
H28 H 0.3977 0.3120 0.4271 0.035 Uiso 1 1 calc R A .
C29 C 0.5444(3) 0.3614(3) 0.52640(14) 0.0406(7) Uani 1 1 d . A .
H29A H 0.6142 0.3289 0.5541 0.061 Uiso 1 1 calc R . .
H29B H 0.4661 0.3589 0.5517 0.061 Uiso 1 1 calc R . .
H29C H 0.5974 0.4474 0.5211 0.061 Uiso 1 1 calc R . .
C30 C 0.3974(3) 0.1453(3) 0.45927(15) 0.0399(7) Uani 1 1 d . A .
H30A H 0.3512 0.0958 0.4112 0.060 Uiso 1 1 calc R . .
H30B H 0.3210 0.1394 0.4864 0.060 Uiso 1 1 calc R . .
H30C H 0.4705 0.1138 0.4848 0.060 Uiso 1 1 calc R . .
C31 C 0.9421(3) 0.2257(2) 0.41105(12) 0.0266(5) Uani 1 1 d . . .
H31 H 0.9634 0.1895 0.3670 0.032 Uiso 1 1 calc R A .
C32 C 1.0845(3) 0.3321(3) 0.45158(15) 0.0385(7) Uani 1 1 d . A .
H32A H 1.1171 0.3919 0.4194 0.058 Uiso 1 1 calc R . .
H32B H 1.1622 0.2987 0.4681 0.058 Uiso 1 1 calc R . .
H32C H 1.0652 0.3737 0.4932 0.058 Uiso 1 1 calc R . .
C34 C 0.9066(3) 0.1244(3) 0.45829(15) 0.0402(7) Uani 1 1 d . A .
H34A H 0.8955 0.1594 0.5043 0.060 Uiso 1 1 calc R . .
H34B H 0.9876 0.0922 0.4672 0.060 Uiso 1 1 calc R . .
H34C H 0.8140 0.0566 0.4337 0.060 Uiso 1 1 calc R . .
C35 C 1.2319(3) 0.4781(2) 0.29268(14) 0.0314(6) Uani 1 1 d . A .
H35A H 1.2529 0.4333 0.3322 0.047 Uiso 1 1 calc R . .
H35B H 1.3056 0.5628 0.3027 0.047 Uiso 1 1 calc R . .
H35C H 1.2365 0.4347 0.2476 0.047 Uiso 1 1 calc R . .
C36 C 1.0092(3) 0.5633(3) 0.20495(16) 0.0383(6) Uani 1 1 d . A .
H36A H 0.9859 0.5049 0.1605 0.057 Uiso 1 1 calc R . .
H36B H 1.0985 0.6354 0.2064 0.057 Uiso 1 1 calc R . .
H36C H 0.9258 0.5910 0.2062 0.057 Uiso 1 1 calc R . .
C37 C 1.0413(3) 0.5891(2) 0.36373(15) 0.0353(6) Uani 1 1 d . A .
H37A H 0.9396 0.5854 0.3617 0.053 Uiso 1 1 calc R . .
H37B H 1.1049 0.6746 0.3630 0.053 Uiso 1 1 calc R . .
H37C H 1.0786 0.5619 0.4081 0.053 Uiso 1 1 calc R . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.1403(19) . ?
Bi1 N2 2.1784(18) . ?
Bi1 Cl1 2.4862(7) . ?
Bi1 C1B 2.86(3) . ?
N1 C1A 1.438(5) . ?
N1 C1B 1.479(16) . ?
N1 Si1 1.749(2) . ?
N2 C19 1.446(3) . ?
N2 Si2 1.756(2) . ?
Si1 C18 1.858(3) . ?
Si1 C16 1.861(3) . ?
Si1 C17 1.864(3) . ?
Si2 C35 1.866(3) . ?
Si2 C37 1.867(3) . ?
Si2 C36 1.869(3) . ?
C1A C6A 1.408(4) . ?
C1A C2A 1.425(4) . ?
C2A C3A 1.403(4) . ?
C2A C7A 1.504(4) . ?
C3A C4A 1.386(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.377(4) . ?
C4A C10A 1.517(4) . ?
C5A C6A 1.413(4) . ?
C5A H5A 0.9500 . ?
C6A C13A 1.520(4) . ?
C7A C8A 1.524(5) . ?
C7A C9A 1.530(5) . ?
C7A H7A 1.0000 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A C12A 1.479(6) . ?
C10A C11A 1.537(7) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.508(5) . ?
C13A C15A 1.541(4) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C1B C6B 1.408(8) . ?
C1B C2B 1.423(8) . ?
C2B C3B 1.407(8) . ?
C2B C7B 1.502(8) . ?
C3B C4B 1.379(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.375(8) . ?
C4B C10B 1.521(8) . ?
C5B C6B 1.419(8) . ?
C5B H5B 0.9500 . ?
C6B C13B 1.524(8) . ?
C7B C8B 1.525(9) . ?
C7B C9B 1.530(9) . ?
C7B H7B 1.0000 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B C12B 1.474(9) . ?
C10B C11B 1.547(12) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.507(9) . ?
C13B C15B 1.541(9) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 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 . ?
C19 C20 1.415(3) . ?
C19 C24 1.418(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.529(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C28 1.516(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C31 1.520(3) . ?
C25 C26 1.524(4) . ?
C25 C27 1.535(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.524(4) . ?
C28 C30 1.538(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.529(4) . ?
C31 C32 1.531(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N1 Bi1 N2 108.50(7) . . ?
N1 Bi1 Cl1 97.35(5) . . ?
N2 Bi1 Cl1 95.83(5) . . ?
N1 Bi1 C1B 30.2(6) . . ?
N2 Bi1 C1B 132.5(4) . . ?
Cl1 Bi1 C1B 108.4(4) . . ?
C1A N1 C1B 10.8(10) . . ?
C1A N1 Si1 117.6(4) . . ?
C1B N1 Si1 122.7(14) . . ?
C1A N1 Bi1 110.0(4) . . ?
C1B N1 Bi1 103.0(14) . . ?
Si1 N1 Bi1 131.62(10) . . ?
C19 N2 Si2 119.55(15) . . ?
C19 N2 Bi1 107.43(13) . . ?
Si2 N2 Bi1 123.49(10) . . ?
N1 Si1 C18 109.38(11) . . ?
N1 Si1 C16 110.92(13) . . ?
C18 Si1 C16 110.40(15) . . ?
N1 Si1 C17 112.21(12) . . ?
C18 Si1 C17 108.15(15) . . ?
C16 Si1 C17 105.70(16) . . ?
N2 Si2 C35 111.03(11) . . ?
N2 Si2 C37 108.71(11) . . ?
C35 Si2 C37 109.81(12) . . ?
N2 Si2 C36 115.21(11) . . ?
C35 Si2 C36 106.17(13) . . ?
C37 Si2 C36 105.72(14) . . ?
C6A C1A C2A 119.0(3) . . ?
C6A C1A N1 119.7(3) . . ?
C2A C1A N1 121.0(3) . . ?
C3A C2A C1A 118.5(3) . . ?
C3A C2A C7A 118.8(4) . . ?
C1A C2A C7A 122.6(4) . . ?
C4A C3A C2A 122.9(3) . . ?
C4A C3A H3A 118.6 . . ?
C2A C3A H3A 118.6 . . ?
C5A C4A C3A 117.5(3) . . ?
C5A C4A C10A 123.5(3) . . ?
C3A C4A C10A 119.0(3) . . ?
C4A C5A C6A 122.9(3) . . ?
C4A C5A H5A 118.6 . . ?
C6A C5A H5A 118.6 . . ?
C1A C6A C5A 118.5(3) . . ?
C1A C6A C13A 123.1(3) . . ?
C5A C6A C13A 118.3(3) . . ?
C2A C7A C8A 109.6(4) . . ?
C2A C7A C9A 113.1(4) . . ?
C8A C7A C9A 110.3(4) . . ?
C2A C7A H7A 107.9 . . ?
C8A C7A H7A 107.9 . . ?
C9A C7A H7A 107.9 . . ?
C12A C10A C4A 115.1(4) . . ?
C12A C10A C11A 113.1(4) . . ?
C4A C10A C11A 109.2(4) . . ?
C12A C10A H10A 106.2 . . ?
C4A C10A H10A 106.2 . . ?
C11A C10A H10A 106.2 . . ?
C14A C13A C6A 110.3(4) . . ?
C14A C13A C15A 109.6(4) . . ?
C6A C13A C15A 113.4(4) . . ?
C14A C13A H13A 107.7 . . ?
C6A C13A H13A 107.7 . . ?
C15A C13A H13A 107.7 . . ?
C6B C1B C2B 120.2(9) . . ?
C6B C1B N1 126.1(13) . . ?
C2B C1B N1 112.4(10) . . ?
C6B C1B Bi1 115.5(16) . . ?
C2B C1B Bi1 112.8(18) . . ?
N1 C1B Bi1 46.7(9) . . ?
C3B C2B C1B 117.6(9) . . ?
C3B C2B C7B 118.0(10) . . ?
C1B C2B C7B 123.9(10) . . ?
C4B C3B C2B 122.9(9) . . ?
C4B C3B H3B 118.6 . . ?
C2B C3B H3B 118.6 . . ?
C5B C4B C3B 118.2(8) . . ?
C5B C4B C10B 121.9(9) . . ?
C3B C4B C10B 119.8(9) . . ?
C4B C5B C6B 122.5(9) . . ?
C4B C5B H5B 118.7 . . ?
C6B C5B H5B 118.7 . . ?
C1B C6B C5B 117.6(10) . . ?
C1B C6B C13B 122.3(11) . . ?
C5B C6B C13B 115.9(11) . . ?
C2B C7B C8B 109.7(11) . . ?
C2B C7B C9B 114.3(12) . . ?
C8B C7B C9B 109.8(12) . . ?
C2B C7B H7B 107.6 . . ?
C8B C7B H7B 107.6 . . ?
C9B C7B H7B 107.6 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C7B C9B H9D 109.5 . . ?
C7B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C7B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C12B C10B C4B 114.0(9) . . ?
C12B C10B C11B 110.2(11) . . ?
C4B C10B C11B 108.6(11) . . ?
C12B C10B H10B 108.0 . . ?
C4B C10B H10B 108.0 . . ?
C11B C10B H10B 108.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C6B 110.0(11) . . ?
C14B C13B C15B 109.6(11) . . ?
C6B C13B C15B 113.0(11) . . ?
C14B C13B H13B 108.0 . . ?
C6B C13B H13B 108.0 . . ?
C15B C13B H13B 108.0 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.0(2) . . ?
C20 C19 N2 121.81(19) . . ?
C24 C19 N2 119.23(19) . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 C25 117.2(2) . . ?
C19 C20 C25 123.6(2) . . ?
C22 C21 C20 122.8(2) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 117.3(2) . . ?
C21 C22 C28 121.2(2) . . ?
C23 C22 C28 121.4(2) . . ?
C24 C23 C22 122.8(2) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C19 118.8(2) . . ?
C23 C24 C31 119.5(2) . . ?
C19 C24 C31 121.6(2) . . ?
C26 C25 C20 111.6(2) . . ?
C26 C25 C27 109.6(2) . . ?
C20 C25 C27 111.6(2) . . ?
C26 C25 H25 107.9 . . ?
C20 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C29 111.6(2) . . ?
C22 C28 C30 111.9(2) . . ?
C29 C28 C30 110.3(2) . . ?
C22 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 C34 113.7(2) . . ?
C24 C31 C32 112.1(2) . . ?
C34 C31 C32 108.4(2) . . ?
C24 C31 H31 107.4 . . ?
C34 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Bi1 N1 C1A 138.5(2) . . . . ?
Cl1 Bi1 N1 C1A -122.8(2) . . . . ?
C1B Bi1 N1 C1A -8.6(8) . . . . ?
N2 Bi1 N1 C1B 147.1(7) . . . . ?
Cl1 Bi1 N1 C1B -114.2(7) . . . . ?
N2 Bi1 N1 Si1 -51.73(15) . . . . ?
Cl1 Bi1 N1 Si1 46.96(14) . . . . ?
C1B Bi1 N1 Si1 161.2(7) . . . . ?
N1 Bi1 N2 C19 -87.55(15) . . . . ?
Cl1 Bi1 N2 C19 172.68(13) . . . . ?
C1B Bi1 N2 C19 -65.8(7) . . . . ?
N1 Bi1 N2 Si2 126.59(11) . . . . ?
Cl1 Bi1 N2 Si2 26.82(11) . . . . ?
C1B Bi1 N2 Si2 148.4(7) . . . . ?
C1A N1 Si1 C18 176.3(2) . . . . ?
C1B N1 Si1 C18 165.2(7) . . . . ?
Bi1 N1 Si1 C18 7.09(19) . . . . ?
C1A N1 Si1 C16 -61.7(3) . . . . ?
C1B N1 Si1 C16 -72.8(7) . . . . ?
Bi1 N1 Si1 C16 129.10(16) . . . . ?
C1A N1 Si1 C17 56.3(3) . . . . ?
C1B N1 Si1 C17 45.1(7) . . . . ?
Bi1 N1 Si1 C17 -112.94(17) . . . . ?
C19 N2 Si2 C35 136.28(17) . . . . ?
Bi1 N2 Si2 C35 -81.72(14) . . . . ?
C19 N2 Si2 C37 15.4(2) . . . . ?
Bi1 N2 Si2 C37 157.38(12) . . . . ?
C19 N2 Si2 C36 -103.01(18) . . . . ?
Bi1 N2 Si2 C36 38.99(17) . . . . ?
C1B N1 C1A C6A 29(8) . . . . ?
Si1 N1 C1A C6A -91.3(8) . . . . ?
Bi1 N1 C1A C6A 80.1(9) . . . . ?
C1B N1 C1A C2A -145(9) . . . . ?
Si1 N1 C1A C2A 95.0(9) . . . . ?
Bi1 N1 C1A C2A -93.6(9) . . . . ?
C6A C1A C2A C3A 9.0(15) . . . . ?
N1 C1A C2A C3A -177.2(8) . . . . ?
C6A C1A C2A C7A -167.4(9) . . . . ?
N1 C1A C2A C7A 6.4(14) . . . . ?
C1A C2A C3A C4A -3.5(14) . . . . ?
C7A C2A C3A C4A 173.1(7) . . . . ?
C2A C3A C4A C5A -1.2(11) . . . . ?
C2A C3A C4A C10A -177.8(7) . . . . ?
C3A C4A C5A C6A 0.2(14) . . . . ?
C10A C4A C5A C6A 176.7(9) . . . . ?
C2A C1A C6A C5A -9.9(15) . . . . ?
N1 C1A C6A C5A 176.2(9) . . . . ?
C2A C1A C6A C13A 172.3(9) . . . . ?
N1 C1A C6A C13A -1.6(14) . . . . ?
C4A C5A C6A C1A 5.4(16) . . . . ?
C4A C5A C6A C13A -176.7(9) . . . . ?
C3A C2A C7A C8A -72.6(13) . . . . ?
C1A C2A C7A C8A 103.7(12) . . . . ?
C3A C2A C7A C9A 50.9(11) . . . . ?
C1A C2A C7A C9A -132.7(12) . . . . ?
C5A C4A C10A C12A 34.1(9) . . . . ?
C3A C4A C10A C12A -149.5(5) . . . . ?
C5A C4A C10A C11A -94.4(8) . . . . ?
C3A C4A C10A C11A 82.0(5) . . . . ?
C1A C6A C13A C14A -107.3(10) . . . . ?
C5A C6A C13A C14A 75.0(12) . . . . ?
C1A C6A C13A C15A 129.3(10) . . . . ?
C5A C6A C13A C15A -48.5(11) . . . . ?
C1A N1 C1B C6B -136(11) . . . . ?
Si1 N1 C1B C6B -71(3) . . . . ?
Bi1 N1 C1B C6B 93(3) . . . . ?
C1A N1 C1B C2B 31(7) . . . . ?
Si1 N1 C1B C2B 96(3) . . . . ?
Bi1 N1 C1B C2B -101(3) . . . . ?
C1A N1 C1B Bi1 131(8) . . . . ?
Si1 N1 C1B Bi1 -163.4(5) . . . . ?
N1 Bi1 C1B C6B -117(2) . . . . ?
N2 Bi1 C1B C6B -160.9(17) . . . . ?
Cl1 Bi1 C1B C6B -44(2) . . . . ?
N1 Bi1 C1B C2B 100(2) . . . . ?
N2 Bi1 C1B C2B 56(2) . . . . ?
Cl1 Bi1 C1B C2B 172.2(18) . . . . ?
N2 Bi1 C1B N1 -44.3(10) . . . . ?
Cl1 Bi1 C1B N1 72.4(6) . . . . ?
C6B C1B C2B C3B -10(5) . . . . ?
N1 C1B C2B C3B -178(3) . . . . ?
Bi1 C1B C2B C3B 131(3) . . . . ?
C6B C1B C2B C7B 178(3) . . . . ?
N1 C1B C2B C7B 11(5) . . . . ?
Bi1 C1B C2B C7B -40(4) . . . . ?
C1B C2B C3B C4B 5(5) . . . . ?
C7B C2B C3B C4B 177(2) . . . . ?
C2B C3B C4B C5B -2(4) . . . . ?
C2B C3B C4B C10B 175(3) . . . . ?
C3B C4B C5B C6B 4(5) . . . . ?
C10B C4B C5B C6B -172(3) . . . . ?
C2B C1B C6B C5B 12(5) . . . . ?
N1 C1B C6B C5B 178(3) . . . . ?
Bi1 C1B C6B C5B -128(3) . . . . ?
C2B C1B C6B C13B 168(3) . . . . ?
N1 C1B C6B C13B -26(5) . . . . ?
Bi1 C1B C6B C13B 28(4) . . . . ?
C4B C5B C6B C1B -9(6) . . . . ?
C4B C5B C6B C13B -167(3) . . . . ?
C3B C2B C7B C8B -72(4) . . . . ?
C1B C2B C7B C8B 99(4) . . . . ?
C3B C2B C7B C9B 52(4) . . . . ?
C1B C2B C7B C9B -137(4) . . . . ?
C5B C4B C10B C12B -18(3) . . . . ?
C3B C4B C10B C12B 165.2(19) . . . . ?
C5B C4B C10B C11B 105(3) . . . . ?
C3B C4B C10B C11B -72(2) . . . . ?
C1B C6B C13B C14B -97(3) . . . . ?
C5B C6B C13B C14B 59(4) . . . . ?
C1B C6B C13B C15B 140(3) . . . . ?
C5B C6B C13B C15B -64(3) . . . . ?
Si2 N2 C19 C20 77.0(2) . . . . ?
Bi1 N2 C19 C20 -70.4(2) . . . . ?
Si2 N2 C19 C24 -102.5(2) . . . . ?
Bi1 N2 C19 C24 110.01(19) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
N2 C19 C20 C21 -178.3(2) . . . . ?
C24 C19 C20 C25 -179.1(2) . . . . ?
N2 C19 C20 C25 1.3(3) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C25 C20 C21 C22 -178.9(2) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C20 C21 C22 C28 -179.8(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C28 C22 C23 C24 178.4(2) . . . . ?
C22 C23 C24 C19 2.0(4) . . . . ?
C22 C23 C24 C31 -177.3(2) . . . . ?
C20 C19 C24 C23 -2.5(3) . . . . ?
N2 C19 C24 C23 177.0(2) . . . . ?
C20 C19 C24 C31 176.7(2) . . . . ?
N2 C19 C24 C31 -3.7(3) . . . . ?
C21 C20 C25 C26 61.2(3) . . . . ?
C19 C20 C25 C26 -118.4(2) . . . . ?
C21 C20 C25 C27 -61.9(3) . . . . ?
C19 C20 C25 C27 118.5(2) . . . . ?
C21 C22 C28 C29 -119.1(3) . . . . ?
C23 C22 C28 C29 62.5(3) . . . . ?
C21 C22 C28 C30 116.6(3) . . . . ?
C23 C22 C28 C30 -61.8(3) . . . . ?
C23 C24 C31 C34 26.3(3) . . . . ?
C19 C24 C31 C34 -153.0(2) . . . . ?
C23 C24 C31 C32 -97.2(3) . . . . ?
C19 C24 C31 C32 83.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        35.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.017
_refine_diff_density_min         -2.503
_refine_diff_density_rms         0.146
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_mt30
_database_code_depnum_ccdc_archive 'CCDC 1447906'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 Bi N3 Si3'
_chemical_formula_sum            'C30 H48 Bi N3 Si3'
_chemical_formula_weight         743.96

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'
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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.8187(9)
_cell_length_b                   17.5604(15)
_cell_length_c                   18.6935(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.585(4)
_cell_angle_gamma                90.00
_cell_volume                     3547.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6859
_cell_measurement_theta_min      4.439
_cell_measurement_theta_max      46.710

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    5.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2764
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57018
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         31.50
_reflns_number_total             11780
_reflns_number_gt                7519
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11780
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.343947(12) 0.650357(8) 0.098855(8) 0.02212(4) Uani 1 1 d . . .
N1 N 0.2786(3) 0.67004(19) -0.00988(17) 0.0272(8) Uani 1 1 d . . .
N2 N 0.1730(3) 0.67128(17) 0.15113(17) 0.0241(7) Uani 1 1 d . . .
N3 N 0.4311(3) 0.75917(18) 0.11818(16) 0.0239(7) Uani 1 1 d . . .
Si1 Si 0.35911(11) 0.63309(7) -0.07987(6) 0.0318(3) Uani 1 1 d . . .
Si2 Si 0.09031(10) 0.59487(7) 0.18319(6) 0.0300(3) Uani 1 1 d . . .
Si3 Si 0.54977(10) 0.76716(7) 0.18289(6) 0.0264(2) Uani 1 1 d . . .
C1 C 0.2845(4) 0.5434(3) -0.1148(3) 0.0592(15) Uani 1 1 d . . .
H1A H 0.2815 0.5060 -0.0760 0.089 Uiso 1 1 calc R . .
H1B H 0.3328 0.5227 -0.1534 0.089 Uiso 1 1 calc R . .
H1C H 0.2003 0.5546 -0.1332 0.089 Uiso 1 1 calc R . .
C2 C 0.3668(4) 0.7037(3) -0.1540(2) 0.0463(13) Uani 1 1 d . . .
H2A H 0.2831 0.7213 -0.1678 0.069 Uiso 1 1 calc R . .
H2B H 0.4037 0.6798 -0.1953 0.069 Uiso 1 1 calc R . .
H2C H 0.4175 0.7472 -0.1379 0.069 Uiso 1 1 calc R . .
C3 C 0.5194(4) 0.6091(3) -0.0459(2) 0.0415(12) Uani 1 1 d . . .
H3A H 0.5591 0.6548 -0.0252 0.062 Uiso 1 1 calc R . .
H3B H 0.5674 0.5906 -0.0855 0.062 Uiso 1 1 calc R . .
H3C H 0.5159 0.5695 -0.0091 0.062 Uiso 1 1 calc R . .
C4 C 0.1301(5) 0.5765(3) 0.2794(2) 0.0514(14) Uani 1 1 d . . .
H4A H 0.2194 0.5676 0.2860 0.077 Uiso 1 1 calc R . .
H4B H 0.0853 0.5314 0.2951 0.077 Uiso 1 1 calc R . .
H4C H 0.1067 0.6206 0.3079 0.077 Uiso 1 1 calc R . .
C5 C 0.1294(4) 0.5084(2) 0.1305(2) 0.0396(11) Uani 1 1 d . . .
H5A H 0.1050 0.5164 0.0800 0.059 Uiso 1 1 calc R . .
H5B H 0.0850 0.4643 0.1487 0.059 Uiso 1 1 calc R . .
H5C H 0.2187 0.4991 0.1353 0.059 Uiso 1 1 calc R . .
C6 C -0.0786(4) 0.6150(3) 0.1744(3) 0.0633(17) Uani 1 1 d . . .
H6A H -0.0974 0.6601 0.2027 0.095 Uiso 1 1 calc R . .
H6B H -0.1247 0.5712 0.1918 0.095 Uiso 1 1 calc R . .
H6C H -0.1026 0.6243 0.1240 0.095 Uiso 1 1 calc R . .
C7 C 0.7010(3) 0.7811(3) 0.1405(2) 0.0392(11) Uani 1 1 d . . .
H7A H 0.7173 0.7375 0.1095 0.059 Uiso 1 1 calc R . .
H7B H 0.7672 0.7852 0.1778 0.059 Uiso 1 1 calc R . .
H7C H 0.6979 0.8278 0.1118 0.059 Uiso 1 1 calc R . .
C8 C 0.5549(4) 0.6775(3) 0.2362(2) 0.0420(12) Uani 1 1 d . . .
H8A H 0.4738 0.6684 0.2559 0.063 Uiso 1 1 calc R . .
H8B H 0.6175 0.6821 0.2755 0.063 Uiso 1 1 calc R . .
H8C H 0.5761 0.6348 0.2053 0.063 Uiso 1 1 calc R . .
C9 C 0.5250(4) 0.8498(3) 0.2435(2) 0.0483(13) Uani 1 1 d . . .
H9A H 0.5278 0.8973 0.2160 0.073 Uiso 1 1 calc R . .
H9B H 0.5901 0.8505 0.2817 0.073 Uiso 1 1 calc R . .
H9C H 0.4441 0.8450 0.2647 0.073 Uiso 1 1 calc R . .
C10 C 0.1580(3) 0.7018(2) -0.0265(2) 0.0267(9) Uani 1 1 d . . .
C11 C 0.1436(4) 0.7781(2) -0.0438(2) 0.0294(9) Uani 1 1 d . . .
H11 H 0.2147 0.8097 -0.0450 0.035 Uiso 1 1 calc R . .
C12 C 0.0285(4) 0.8091(3) -0.0592(2) 0.0347(10) Uani 1 1 d . . .
H12 H 0.0217 0.8617 -0.0706 0.042 Uiso 1 1 calc R . .
C13 C -0.0773(4) 0.7649(3) -0.0584(2) 0.0344(10) Uani 1 1 d . . .
C14 C -0.0641(4) 0.6882(3) -0.0419(2) 0.0353(11) Uani 1 1 d . . .
H14 H -0.1353 0.6566 -0.0413 0.042 Uiso 1 1 calc R . .
C15 C 0.0521(4) 0.6572(3) -0.0261(2) 0.0312(9) Uani 1 1 d . . .
H15 H 0.0592 0.6046 -0.0148 0.037 Uiso 1 1 calc R . .
C16 C -0.2048(4) 0.8003(3) -0.0725(3) 0.0530(14) Uani 1 1 d . . .
H16A H -0.2352 0.8202 -0.0275 0.080 Uiso 1 1 calc R . .
H16B H -0.2621 0.7615 -0.0918 0.080 Uiso 1 1 calc R . .
H16C H -0.1990 0.8419 -0.1071 0.080 Uiso 1 1 calc R . .
C17 C 0.1400(3) 0.7462(2) 0.1720(2) 0.0249(9) Uani 1 1 d . . .
C18 C 0.1924(4) 0.7804(2) 0.2335(2) 0.0297(9) Uani 1 1 d . . .
H18 H 0.2517 0.7533 0.2625 0.036 Uiso 1 1 calc R . .
C19 C 0.1591(4) 0.8537(3) 0.2529(2) 0.0345(10) Uani 1 1 d . . .
H19 H 0.1969 0.8758 0.2947 0.041 Uiso 1 1 calc R . .
C20 C 0.0731(4) 0.8948(3) 0.2132(2) 0.0367(11) Uani 1 1 d . . .
C21 C 0.0200(4) 0.8609(2) 0.1521(2) 0.0341(10) Uani 1 1 d . . .
H21 H -0.0398 0.8882 0.1235 0.041 Uiso 1 1 calc R . .
C22 C 0.0528(3) 0.7878(2) 0.1320(2) 0.0288(9) Uani 1 1 d . . .
H22 H 0.0148 0.7659 0.0901 0.035 Uiso 1 1 calc R . .
C23 C 0.0360(4) 0.9753(3) 0.2327(3) 0.0546(14) Uani 1 1 d . . .
H23A H 0.0779 1.0117 0.2023 0.082 Uiso 1 1 calc R . .
H23B H 0.0600 0.9852 0.2831 0.082 Uiso 1 1 calc R . .
H23C H -0.0538 0.9811 0.2254 0.082 Uiso 1 1 calc R . .
C24 C 0.4086(3) 0.8214(2) 0.0704(2) 0.0216(8) Uani 1 1 d . . .
C25 C 0.3296(3) 0.8806(2) 0.0865(2) 0.0292(9) Uani 1 1 d . . .
H25 H 0.2898 0.8800 0.1308 0.035 Uiso 1 1 calc R . .
C26 C 0.3077(4) 0.9405(2) 0.0397(2) 0.0334(10) Uani 1 1 d . . .
H26 H 0.2530 0.9801 0.0524 0.040 Uiso 1 1 calc R . .
C27 C 0.3638(4) 0.9441(3) -0.0255(2) 0.0340(10) Uani 1 1 d . . .
C28 C 0.4450(4) 0.8862(3) -0.0406(2) 0.0360(11) Uani 1 1 d . . .
H28 H 0.4872 0.8880 -0.0840 0.043 Uiso 1 1 calc R . .
C29 C 0.4669(3) 0.8258(2) 0.0054(2) 0.0264(9) Uani 1 1 d . . .
H29 H 0.5225 0.7867 -0.0073 0.032 Uiso 1 1 calc R . .
C30 C 0.3375(4) 1.0089(3) -0.0772(3) 0.0506(13) Uani 1 1 d . . .
H30A H 0.4136 1.0379 -0.0836 0.076 Uiso 1 1 calc R . .
H30B H 0.2746 1.0425 -0.0581 0.076 Uiso 1 1 calc R . .
H30C H 0.3073 0.9884 -0.1235 0.076 Uiso 1 1 calc R . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.150(3) . ?
Bi1 N3 2.154(3) . ?
Bi1 N2 2.162(3) . ?
N1 C10 1.440(5) . ?
N1 Si1 1.730(3) . ?
N2 C17 1.422(5) . ?
N2 Si2 1.735(3) . ?
N3 C24 1.425(5) . ?
N3 Si3 1.730(3) . ?
Si1 C2 1.865(5) . ?
Si1 C3 1.868(4) . ?
Si1 C1 1.873(5) . ?
Si2 C4 1.859(4) . ?
Si2 C6 1.861(5) . ?
Si2 C5 1.869(4) . ?
Si3 C8 1.863(4) . ?
Si3 C7 1.866(4) . ?
Si3 C9 1.869(5) . ?
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 C11 1.385(6) . ?
C10 C15 1.389(5) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 C16 1.524(6) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.386(5) . ?
C17 C18 1.394(5) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(6) . ?
C20 C23 1.518(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.388(5) . ?
C24 C29 1.396(5) . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 C30 1.512(6) . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N1 Bi1 N3 97.97(12) . . ?
N1 Bi1 N2 98.55(12) . . ?
N3 Bi1 N2 98.63(11) . . ?
C10 N1 Si1 117.6(2) . . ?
C10 N1 Bi1 121.5(2) . . ?
Si1 N1 Bi1 119.97(17) . . ?
C17 N2 Si2 118.7(2) . . ?
C17 N2 Bi1 120.8(2) . . ?
Si2 N2 Bi1 119.33(16) . . ?
C24 N3 Si3 118.5(2) . . ?
C24 N3 Bi1 120.9(2) . . ?
Si3 N3 Bi1 119.65(16) . . ?
N1 Si1 C2 110.69(19) . . ?
N1 Si1 C3 108.57(18) . . ?
C2 Si1 C3 109.3(2) . . ?
N1 Si1 C1 110.81(19) . . ?
C2 Si1 C1 109.4(2) . . ?
C3 Si1 C1 107.9(2) . . ?
N2 Si2 C4 111.62(19) . . ?
N2 Si2 C6 110.0(2) . . ?
C4 Si2 C6 107.6(2) . . ?
N2 Si2 C5 108.30(17) . . ?
C4 Si2 C5 108.7(2) . . ?
C6 Si2 C5 110.6(2) . . ?
N3 Si3 C8 107.99(17) . . ?
N3 Si3 C7 110.54(17) . . ?
C8 Si3 C7 109.4(2) . . ?
N3 Si3 C9 111.41(18) . . ?
C8 Si3 C9 109.5(2) . . ?
C7 Si3 C9 108.0(2) . . ?
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 . . ?
C11 C10 C15 117.6(4) . . ?
C11 C10 N1 121.1(4) . . ?
C15 C10 N1 121.3(4) . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 C16 120.8(4) . . ?
C14 C13 C16 121.1(4) . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 121.1(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 117.3(4) . . ?
C22 C17 N2 120.9(4) . . ?
C18 C17 N2 121.8(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 117.6(4) . . ?
C19 C20 C23 122.8(4) . . ?
C21 C20 C23 119.6(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C17 C22 C21 121.2(4) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.0(4) . . ?
C25 C24 N3 121.9(3) . . ?
C29 C24 N3 121.1(3) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 116.9(4) . . ?
C28 C27 C30 121.8(4) . . ?
C26 C27 C30 121.3(4) . . ?
C29 C28 C27 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Bi1 N1 C10 -90.4(3) . . . . ?
N2 Bi1 N1 C10 9.7(3) . . . . ?
N3 Bi1 N1 Si1 100.7(2) . . . . ?
N2 Bi1 N1 Si1 -159.28(19) . . . . ?
N1 Bi1 N2 C17 -87.2(3) . . . . ?
N3 Bi1 N2 C17 12.3(3) . . . . ?
N1 Bi1 N2 Si2 105.17(19) . . . . ?
N3 Bi1 N2 Si2 -155.35(18) . . . . ?
N1 Bi1 N3 C24 13.3(3) . . . . ?
N2 Bi1 N3 C24 -86.7(3) . . . . ?
N1 Bi1 N3 Si3 -155.25(18) . . . . ?
N2 Bi1 N3 Si3 104.78(18) . . . . ?
C10 N1 Si1 C2 51.8(3) . . . . ?
Bi1 N1 Si1 C2 -138.8(2) . . . . ?
C10 N1 Si1 C3 171.8(3) . . . . ?
Bi1 N1 Si1 C3 -18.8(3) . . . . ?
C10 N1 Si1 C1 -69.8(4) . . . . ?
Bi1 N1 Si1 C1 99.6(2) . . . . ?
C17 N2 Si2 C4 -73.5(3) . . . . ?
Bi1 N2 Si2 C4 94.4(2) . . . . ?
C17 N2 Si2 C6 45.9(4) . . . . ?
Bi1 N2 Si2 C6 -146.3(2) . . . . ?
C17 N2 Si2 C5 166.9(3) . . . . ?
Bi1 N2 Si2 C5 -25.2(2) . . . . ?
C24 N3 Si3 C8 179.9(3) . . . . ?
Bi1 N3 Si3 C8 -11.3(3) . . . . ?
C24 N3 Si3 C7 -60.5(3) . . . . ?
Bi1 N3 Si3 C7 108.4(2) . . . . ?
C24 N3 Si3 C9 59.6(3) . . . . ?
Bi1 N3 Si3 C9 -131.6(2) . . . . ?
Si1 N1 C10 C11 -90.2(4) . . . . ?
Bi1 N1 C10 C11 100.6(4) . . . . ?
Si1 N1 C10 C15 89.6(4) . . . . ?
Bi1 N1 C10 C15 -79.5(4) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
N1 C10 C11 C12 -179.5(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C11 C12 C13 C16 177.4(4) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C16 C13 C14 C15 -177.2(4) . . . . ?
C11 C10 C15 C14 -0.5(6) . . . . ?
N1 C10 C15 C14 179.7(4) . . . . ?
C13 C14 C15 C10 -0.1(6) . . . . ?
Si2 N2 C17 C22 -89.9(4) . . . . ?
Bi1 N2 C17 C22 102.4(4) . . . . ?
Si2 N2 C17 C18 89.4(4) . . . . ?
Bi1 N2 C17 C18 -78.2(4) . . . . ?
C22 C17 C18 C19 -0.7(6) . . . . ?
N2 C17 C18 C19 179.9(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C18 C19 C20 C23 -179.3(4) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C23 C20 C21 C22 179.1(4) . . . . ?
C18 C17 C22 C21 0.6(5) . . . . ?
N2 C17 C22 C21 180.0(3) . . . . ?
C20 C21 C22 C17 -0.3(6) . . . . ?
Si3 N3 C24 C25 -88.5(4) . . . . ?
Bi1 N3 C24 C25 102.8(4) . . . . ?
Si3 N3 C24 C29 90.5(4) . . . . ?
Bi1 N3 C24 C29 -78.2(4) . . . . ?
C29 C24 C25 C26 1.4(6) . . . . ?
N3 C24 C25 C26 -179.6(4) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C27 C30 178.8(4) . . . . ?
C26 C27 C28 C29 2.3(6) . . . . ?
C30 C27 C28 C29 -178.2(4) . . . . ?
C27 C28 C29 C24 -1.0(6) . . . . ?
C25 C24 C29 C28 -0.8(6) . . . . ?
N3 C24 C29 C28 -179.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.162
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_mt39
_database_code_depnum_ccdc_archive 'CCDC 1447907'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Bi2 N4 Si2'
_chemical_formula_sum            'C38 H54 Bi2 N4 Si2'
_chemical_formula_weight         1040.99

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'
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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   15.4153(6)
_cell_length_b                   11.6452(5)
_cell_length_c                   22.1300(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3972.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7873
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.37

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.938
_shelx_estimated_absorpt_T_min   0.181
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52463
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         30.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11494
_reflns_number_gt                7065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+0.2495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2702 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11494
_refine_ls_number_parameters     429
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.93010(2) 1.10855(3) 0.41562(2) 0.03366(11) Uani 1 1 d . . . . .
Bi2 Bi 0.83994(2) 0.87977(3) 0.34739(2) 0.03446(11) Uani 1 1 d . . . . .
N1 N 0.8592(5) 1.0605(6) 0.3353(5) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.9081(4) 0.9267(6) 0.4287(4) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.8272(5) 1.1768(7) 0.4725(5) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.9446(5) 0.8177(7) 0.2901(4) 0.037(2) Uani 1 1 d . . . . .
Si1 Si 0.8477(2) 1.3069(3) 0.5076(2) 0.0506(11) Uani 1 1 d . . . . .
Si2 Si 0.9312(3) 0.6886(3) 0.2546(2) 0.0572(13) Uani 1 1 d . . . . .
C1 C 0.8325(7) 1.1272(9) 0.2853(6) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.8871(8) 1.2167(9) 0.2636(6) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.8621(9) 1.2793(12) 0.2131(7) 0.061(4) Uani 1 1 d . . . . .
H3 H 0.8984 1.3398 0.1994 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7878(11) 1.2568(13) 0.1830(7) 0.079(5) Uani 1 1 d . . . . .
H4 H 0.7727 1.2989 0.1477 0.094 Uiso 1 1 calc R U . . .
C5 C 0.7342(9) 1.1704(13) 0.2049(7) 0.068(4) Uani 1 1 d . . . . .
H5 H 0.6811 1.1561 0.1844 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7537(8) 1.1044(10) 0.2547(6) 0.051(4) Uani 1 1 d . . . . .
C7 C 0.9721(7) 1.2485(9) 0.2927(6) 0.050(4) Uani 1 1 d . . . . .
H7A H 0.9610 1.2949 0.3289 0.076 Uiso 1 1 calc R U . . .
H7B H 1.0072 1.2928 0.2641 0.076 Uiso 1 1 calc R U . . .
H7C H 1.0033 1.1785 0.3042 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6911(7) 1.0165(11) 0.2757(8) 0.070(5) Uani 1 1 d . . . . .
H8A H 0.7086 0.9409 0.2605 0.105 Uiso 1 1 calc R U . . .
H8B H 0.6330 1.0352 0.2606 0.105 Uiso 1 1 calc R U . . .
H8C H 0.6902 1.0152 0.3200 0.105 Uiso 1 1 calc R U . . .
C9 C 0.7491(7) 1.1141(9) 0.4780(6) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.6828(8) 1.1316(10) 0.4368(6) 0.053(4) Uani 1 1 d . . . . .
C11 C 0.6100(8) 1.0586(11) 0.4395(7) 0.062(4) Uani 1 1 d . . . . .
H11 H 0.5668 1.0653 0.4090 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5986(9) 0.9785(11) 0.4840(8) 0.063(4) Uani 1 1 d . . . . .
H12 H 0.5480 0.9320 0.4855 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6638(9) 0.9677(10) 0.5269(7) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.6570 0.9131 0.5584 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7388(7) 1.0342(9) 0.5253(6) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.6843(7) 1.2255(10) 0.3908(6) 0.055(4) Uani 1 1 d . . . . .
H15A H 0.7406 1.2261 0.3703 0.083 Uiso 1 1 calc R U . . .
H15B H 0.6750 1.2995 0.4109 0.083 Uiso 1 1 calc R U . . .
H15C H 0.6381 1.2127 0.3611 0.083 Uiso 1 1 calc R U . . .
C16 C 0.8056(8) 1.0223(9) 0.5741(6) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.8048 0.9436 0.5898 0.074 Uiso 1 1 calc R U . . .
H16B H 0.7925 1.0761 0.6069 0.074 Uiso 1 1 calc R U . . .
H16C H 0.8631 1.0393 0.5575 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8500(7) 1.4270(9) 0.4515(6) 0.052(4) Uani 1 1 d . . . . .
H17A H 0.7911 1.4565 0.4455 0.078 Uiso 1 1 calc R U . . .
H17B H 0.8728 1.3987 0.4129 0.078 Uiso 1 1 calc R U . . .
H17C H 0.8874 1.4888 0.4666 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7645(10) 1.3352(11) 0.5662(7) 0.090(6) Uani 1 1 d . . . . .
H18A H 0.7681 1.2762 0.5977 0.135 Uiso 1 1 calc R U . . .
H18B H 0.7068 1.3336 0.5477 0.135 Uiso 1 1 calc R U . . .
H18C H 0.7747 1.4109 0.5842 0.135 Uiso 1 1 calc R U . . .
C19 C 0.9587(10) 1.2997(11) 0.5434(7) 0.071(4) Uani 1 1 d . . . . .
H19A H 1.0007 1.2710 0.5139 0.107 Uiso 1 1 calc R U . . .
H19B H 0.9570 1.2479 0.5783 0.107 Uiso 1 1 calc R U . . .
H19C H 0.9760 1.3766 0.5568 0.107 Uiso 1 1 calc R U . . .
C20 C 0.9293(6) 0.8595(8) 0.4796(5) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.8730(7) 0.7705(9) 0.4991(5) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.8947(9) 0.7059(10) 0.5499(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.8562 0.6474 0.5632 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9719(9) 0.7249(11) 0.5822(6) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.9855 0.6802 0.6169 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0266(8) 0.8082(11) 0.5629(5) 0.043(3) Uani 1 1 d . . . . .
H24 H 1.0793 0.8204 0.5842 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0078(7) 0.8778(9) 0.5119(5) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.7906(7) 0.7444(9) 0.4690(6) 0.048(4) Uani 1 1 d . . . . .
H26A H 0.7552 0.6957 0.4954 0.072 Uiso 1 1 calc R U . . .
H26B H 0.8020 0.7040 0.4310 0.072 Uiso 1 1 calc R U . . .
H26C H 0.7595 0.8161 0.4606 0.072 Uiso 1 1 calc R U . . .
C27 C 1.0716(6) 0.9708(10) 0.4950(7) 0.053(4) Uani 1 1 d . . . . .
H27A H 1.0474 1.0460 0.5055 0.080 Uiso 1 1 calc R U . . .
H27B H 1.0829 0.9677 0.4514 0.080 Uiso 1 1 calc R U . . .
H27C H 1.1260 0.9590 0.5171 0.080 Uiso 1 1 calc R U . . .
C28 C 1.0228(7) 0.8851(10) 0.2855(6) 0.042(3) Uani 1 1 d . . . . .
C29 C 1.0890(7) 0.8701(10) 0.3268(6) 0.045(3) Uani 1 1 d . . . . .
C30 C 1.1624(8) 0.9397(13) 0.3243(8) 0.074(5) Uani 1 1 d . . . . .
H30 H 1.2075 0.9309 0.3532 0.089 Uiso 1 1 calc R U . . .
C31 C 1.1690(10) 1.0216(15) 0.2795(11) 0.086(6) Uani 1 1 d . . . . .
H31 H 1.2175 1.0718 0.2790 0.103 Uiso 1 1 calc R U . . .
C32 C 1.1070(10) 1.0315(12) 0.2360(8) 0.076(5) Uani 1 1 d . . . . .
H32 H 1.1144 1.0855 0.2042 0.091 Uiso 1 1 calc R U . . .
C33 C 1.0328(9) 0.9632(10) 0.2377(7) 0.057(4) Uani 1 1 d . . . . .
C34 C 1.0855(6) 0.7739(10) 0.3723(6) 0.051(4) Uani 1 1 d . . . . .
H34A H 1.1107 0.7044 0.3546 0.077 Uiso 1 1 calc R U . . .
H34B H 1.0250 0.7592 0.3835 0.077 Uiso 1 1 calc R U . . .
H34C H 1.1185 0.7956 0.4084 0.077 Uiso 1 1 calc R U . . .
C35 C 0.9640(9) 0.9734(11) 0.1892(7) 0.079(5) Uani 1 1 d . . . . .
H35A H 0.9592 0.9004 0.1675 0.118 Uiso 1 1 calc R U . . .
H35B H 0.9802 1.0343 0.1609 0.118 Uiso 1 1 calc R U . . .
H35C H 0.9082 0.9922 0.2080 0.118 Uiso 1 1 calc R U . . .
C36 C 0.9201(8) 0.5696(10) 0.3105(6) 0.063(4) Uani 1 1 d . . . . .
H36A H 0.8776 0.5912 0.3414 0.094 Uiso 1 1 calc R U . . .
H36B H 0.9764 0.5552 0.3297 0.094 Uiso 1 1 calc R U . . .
H36C H 0.9006 0.4999 0.2898 0.094 Uiso 1 1 calc R U . . .
C37 C 0.8279(11) 0.6904(13) 0.2099(9) 0.116(8) Uani 1 1 d . . . . .
H37A H 0.8288 0.7552 0.1816 0.173 Uiso 1 1 calc R U . . .
H37B H 0.7785 0.6985 0.2374 0.173 Uiso 1 1 calc R U . . .
H37C H 0.8225 0.6184 0.1872 0.173 Uiso 1 1 calc R U . . .
C38 C 1.0270(12) 0.6625(12) 0.2064(7) 0.111(7) Uani 1 1 d . . . . .
H38A H 1.0780 0.6495 0.2320 0.167 Uiso 1 1 calc R U . . .
H38B H 1.0371 0.7294 0.1805 0.167 Uiso 1 1 calc R U . . .
H38C H 1.0169 0.5946 0.1812 0.167 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1 2.160(10) . ?
Bi1 N2 2.164(7) . ?
Bi1 N3 2.176(9) . ?
Bi1 Bi2 3.3629(5) . ?
Bi2 N1 2.142(7) . ?
Bi2 N2 2.154(9) . ?
Bi2 N4 2.175(9) . ?
N1 C1 1.413(15) . ?
N2 C20 1.410(14) . ?
N3 C9 1.413(12) . ?
N3 Si1 1.731(10) . ?
N4 C28 1.443(13) . ?
N4 Si2 1.708(10) . ?
Si1 C18 1.853(13) . ?
Si1 C17 1.872(12) . ?
Si1 C19 1.887(14) . ?
Si2 C38 1.847(16) . ?
Si2 C36 1.865(12) . ?
Si2 C37 1.875(15) . ?
C1 C6 1.416(16) . ?
C1 C2 1.424(15) . ?
C2 C3 1.387(18) . ?
C2 C7 1.506(16) . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(17) . ?
C5 H5 0.9500 . ?
C6 C8 1.483(17) . ?
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 C10 1.386(16) . ?
C9 C14 1.409(15) . ?
C10 C11 1.410(15) . ?
C10 C15 1.494(16) . ?
C11 C12 1.367(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(15) . ?
C13 H13 0.9500 . ?
C14 C16 1.498(16) . ?
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 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.419(13) . ?
C20 C25 1.422(14) . ?
C21 C22 1.394(16) . ?
C21 C26 1.465(16) . ?
C22 C23 1.406(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.354(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(15) . ?
C24 H24 0.9500 . ?
C25 C27 1.510(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.382(15) . ?
C28 C33 1.402(17) . ?
C29 C30 1.393(16) . ?
C29 C34 1.507(16) . ?
C30 C31 1.38(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.36(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(17) . ?
C32 H32 0.9500 . ?
C33 C35 1.513(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N1 Bi1 N2 77.1(3) . . ?
N1 Bi1 N3 101.7(3) . . ?
N2 Bi1 N3 99.5(3) . . ?
N1 Bi1 Bi2 38.4(2) . . ?
N2 Bi1 Bi2 38.7(3) . . ?
N3 Bi1 Bi2 104.4(2) . . ?
N1 Bi2 N2 77.7(3) . . ?
N1 Bi2 N4 98.7(3) . . ?
N2 Bi2 N4 102.1(3) . . ?
N1 Bi2 Bi1 38.8(3) . . ?
N2 Bi2 Bi1 39.0(2) . . ?
N4 Bi2 Bi1 102.6(2) . . ?
C1 N1 Bi2 126.7(8) . . ?
C1 N1 Bi1 130.5(7) . . ?
Bi2 N1 Bi1 102.8(4) . . ?
C20 N2 Bi2 129.7(6) . . ?
C20 N2 Bi1 127.9(7) . . ?
Bi2 N2 Bi1 102.3(4) . . ?
C9 N3 Si1 124.7(7) . . ?
C9 N3 Bi1 118.8(7) . . ?
Si1 N3 Bi1 116.5(4) . . ?
C28 N4 Si2 123.2(8) . . ?
C28 N4 Bi2 118.7(7) . . ?
Si2 N4 Bi2 118.1(5) . . ?
N3 Si1 C18 110.1(6) . . ?
N3 Si1 C17 111.1(6) . . ?
C18 Si1 C17 110.1(6) . . ?
N3 Si1 C19 108.4(5) . . ?
C18 Si1 C19 110.0(8) . . ?
C17 Si1 C19 107.1(6) . . ?
N4 Si2 C38 108.3(6) . . ?
N4 Si2 C36 111.1(6) . . ?
C38 Si2 C36 109.5(6) . . ?
N4 Si2 C37 109.6(6) . . ?
C38 Si2 C37 112.1(9) . . ?
C36 Si2 C37 106.3(7) . . ?
N1 C1 C6 121.5(10) . . ?
N1 C1 C2 119.6(11) . . ?
C6 C1 C2 118.8(12) . . ?
C3 C2 C1 119.5(13) . . ?
C3 C2 C7 117.2(12) . . ?
C1 C2 C7 123.3(11) . . ?
C4 C3 C2 122.1(14) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.1(14) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 123.6(14) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 117.8(13) . . ?
C5 C6 C8 119.6(12) . . ?
C1 C6 C8 122.5(11) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.2(11) . . ?
C10 C9 N3 119.7(10) . . ?
C14 C9 N3 120.1(10) . . ?
C9 C10 C11 118.1(11) . . ?
C9 C10 C15 123.0(10) . . ?
C11 C10 C15 118.9(12) . . ?
C12 C11 C10 122.9(14) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C13 117.5(13) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 122.3(12) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C9 118.7(12) . . ?
C13 C14 C16 120.1(12) . . ?
C9 C14 C16 121.2(10) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 120.4(9) . . ?
N2 C20 C25 121.0(9) . . ?
C21 C20 C25 118.5(10) . . ?
C22 C21 C20 119.5(11) . . ?
C22 C21 C26 117.6(11) . . ?
C20 C21 C26 122.9(10) . . ?
C21 C22 C23 121.9(13) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 118.6(13) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.2(11) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 119.2(11) . . ?
C24 C25 C27 118.3(11) . . ?
C20 C25 C27 122.5(10) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.0(11) . . ?
C29 C28 N4 120.1(10) . . ?
C33 C28 N4 119.9(11) . . ?
C28 C29 C30 120.0(12) . . ?
C28 C29 C34 120.6(10) . . ?
C30 C29 C34 119.3(11) . . ?
C31 C30 C29 119.4(15) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 121.1(15) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.5(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 118.7(14) . . ?
C32 C33 C35 120.7(14) . . ?
C28 C33 C35 120.6(12) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N3 Si1 C18 12.8(12) . . . . ?
Bi1 N3 Si1 C18 -167.7(6) . . . . ?
C9 N3 Si1 C17 -109.4(10) . . . . ?
Bi1 N3 Si1 C17 70.0(6) . . . . ?
C9 N3 Si1 C19 133.1(10) . . . . ?
Bi1 N3 Si1 C19 -47.4(8) . . . . ?
C28 N4 Si2 C38 -5.2(11) . . . . ?
Bi2 N4 Si2 C38 177.0(6) . . . . ?
C28 N4 Si2 C36 115.1(10) . . . . ?
Bi2 N4 Si2 C36 -62.7(7) . . . . ?
C28 N4 Si2 C37 -127.7(10) . . . . ?
Bi2 N4 Si2 C37 54.4(9) . . . . ?
Bi2 N1 C1 C6 35.8(15) . . . . ?
Bi1 N1 C1 C6 -145.9(9) . . . . ?
Bi2 N1 C1 C2 -141.9(9) . . . . ?
Bi1 N1 C1 C2 36.4(15) . . . . ?
N1 C1 C2 C3 177.7(11) . . . . ?
C6 C1 C2 C3 0.0(17) . . . . ?
N1 C1 C2 C7 -2.5(17) . . . . ?
C6 C1 C2 C7 179.8(11) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C7 C2 C3 C4 179.0(12) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C8 178.2(13) . . . . ?
N1 C1 C6 C5 -177.4(11) . . . . ?
C2 C1 C6 C5 0.3(17) . . . . ?
N1 C1 C6 C8 5.2(19) . . . . ?
C2 C1 C6 C8 -177.2(12) . . . . ?
Si1 N3 C9 C10 91.6(13) . . . . ?
Bi1 N3 C9 C10 -87.9(11) . . . . ?
Si1 N3 C9 C14 -88.4(11) . . . . ?
Bi1 N3 C9 C14 92.2(12) . . . . ?
C14 C9 C10 C11 -7.1(17) . . . . ?
N3 C9 C10 C11 173.0(10) . . . . ?
C14 C9 C10 C15 171.4(11) . . . . ?
N3 C9 C10 C15 -8.5(17) . . . . ?
C9 C10 C11 C12 5.8(19) . . . . ?
C15 C10 C11 C12 -172.7(12) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C9 -0.8(19) . . . . ?
C12 C13 C14 C16 177.7(12) . . . . ?
C10 C9 C14 C13 4.7(17) . . . . ?
N3 C9 C14 C13 -175.3(10) . . . . ?
C10 C9 C14 C16 -173.7(10) . . . . ?
N3 C9 C14 C16 6.3(16) . . . . ?
Bi2 N2 C20 C21 -33.4(13) . . . . ?
Bi1 N2 C20 C21 142.6(8) . . . . ?
Bi2 N2 C20 C25 145.6(8) . . . . ?
Bi1 N2 C20 C25 -38.4(13) . . . . ?
N2 C20 C21 C22 -179.3(10) . . . . ?
C25 C20 C21 C22 1.7(15) . . . . ?
N2 C20 C21 C26 -1.0(16) . . . . ?
C25 C20 C21 C26 180.0(10) . . . . ?
C20 C21 C22 C23 -1.1(17) . . . . ?
C26 C21 C22 C23 -179.5(11) . . . . ?
C21 C22 C23 C24 -0.3(18) . . . . ?
C22 C23 C24 C25 1.1(18) . . . . ?
C23 C24 C25 C20 -0.5(17) . . . . ?
C23 C24 C25 C27 178.2(11) . . . . ?
N2 C20 C25 C24 -180.0(9) . . . . ?
C21 C20 C25 C24 -1.0(15) . . . . ?
N2 C20 C25 C27 1.4(15) . . . . ?
C21 C20 C25 C27 -179.6(10) . . . . ?
Si2 N4 C28 C29 -90.6(13) . . . . ?
Bi2 N4 C28 C29 87.2(11) . . . . ?
Si2 N4 C28 C33 87.2(12) . . . . ?
Bi2 N4 C28 C33 -94.9(12) . . . . ?
C33 C28 C29 C30 5.7(18) . . . . ?
N4 C28 C29 C30 -176.4(11) . . . . ?
C33 C28 C29 C34 -170.2(11) . . . . ?
N4 C28 C29 C34 7.7(16) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C34 C29 C30 C31 174.6(13) . . . . ?
C29 C30 C31 C32 -3(2) . . . . ?
C30 C31 C32 C33 4(2) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C31 C32 C33 C35 -179.6(14) . . . . ?
C29 C28 C33 C32 -5.4(18) . . . . ?
N4 C28 C33 C32 176.8(10) . . . . ?
C29 C28 C33 C35 175.0(11) . . . . ?
N4 C28 C33 C35 -2.9(18) . . . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.167

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mt158
_database_code_depnum_ccdc_archive 'CCDC 1447908'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H38 Bi Cl2 N Si'
_chemical_formula_sum            'C21 H38 Bi Cl2 N Si'
_chemical_formula_weight         612.49

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.8210(6)
_cell_length_b                   17.8386(8)
_cell_length_c                   11.3085(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.114(3)
_cell_angle_gamma                90
_cell_volume                     2443.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2972
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.84

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.489
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37662
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7792
_reflns_number_gt                4539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7792
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.32154(2) 0.52507(2) 0.48498(2) 0.01705(7) Uani 1 1 d . . . . .
N1 N 0.2182(4) 0.5698(3) 0.3104(4) 0.0136(11) Uani 1 1 d . . . . .
Si1 Si 0.14435(15) 0.65458(10) 0.29114(16) 0.0159(4) Uani 1 1 d . . . . .
Cl1 Cl 0.49182(13) 0.60570(9) 0.53622(15) 0.0237(4) Uani 1 1 d . . . . .
Cl2 Cl 0.25660(15) 0.59542(11) 0.63718(16) 0.0325(5) Uani 1 1 d . . . . .
C1 C 0.2233(5) 0.5087(3) 0.2278(5) 0.0139(13) Uani 1 1 d . . . . .
C2 C 0.3034(5) 0.5079(3) 0.1643(6) 0.0149(14) Uani 1 1 d . . . . .
C3 C 0.3205(5) 0.4403(4) 0.1112(6) 0.0186(14) Uani 1 1 d . . . . .
H3 H 0.3732 0.4400 0.0685 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2669(5) 0.3737(4) 0.1158(5) 0.0155(14) Uani 1 1 d . . . . .
C5 C 0.1836(5) 0.3774(4) 0.1698(5) 0.0164(14) Uani 1 1 d . . . . .
H5 H 0.1422 0.3334 0.1704 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1580(5) 0.4422(3) 0.2226(5) 0.0133(13) Uani 1 1 d . . . . .
C7 C 0.3771(5) 0.5730(4) 0.1439(6) 0.0179(14) Uani 1 1 d . . . . .
C8 C 0.3605(6) 0.6510(4) 0.1895(6) 0.0213(15) Uani 1 1 d . . . . .
H8A H 0.3789 0.6503 0.2807 0.032 Uiso 1 1 calc R U . . .
H8B H 0.2833 0.6661 0.1508 0.032 Uiso 1 1 calc R U . . .
H8C H 0.4086 0.6867 0.1663 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4985(5) 0.5526(4) 0.2075(6) 0.0221(15) Uani 1 1 d . . . . .
H9A H 0.5453 0.5908 0.1879 0.033 Uiso 1 1 calc R U . . .
H9B H 0.5136 0.5038 0.1770 0.033 Uiso 1 1 calc R U . . .
H9C H 0.5144 0.5503 0.2983 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3533(6) 0.5807(4) 0.0008(6) 0.0233(16) Uani 1 1 d . . . . .
H10A H 0.3981 0.6215 -0.0154 0.035 Uiso 1 1 calc R U . . .
H10B H 0.2749 0.5919 -0.0403 0.035 Uiso 1 1 calc R U . . .
H10C H 0.3720 0.5337 -0.0323 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3009(5) 0.3016(4) 0.0654(6) 0.0173(14) Uani 1 1 d . . . . .
C12 C 0.4227(6) 0.2848(4) 0.1392(7) 0.0300(18) Uani 1 1 d . . . . .
H12A H 0.4683 0.3278 0.1332 0.045 Uiso 1 1 calc R U . . .
H12B H 0.4465 0.2403 0.1041 0.045 Uiso 1 1 calc R U . . .
H12C H 0.4307 0.2757 0.2272 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2864(7) 0.3112(4) -0.0743(7) 0.0314(18) Uani 1 1 d . . . . .
H13A H 0.2085 0.3207 -0.1211 0.047 Uiso 1 1 calc R U . . .
H13B H 0.3104 0.2654 -0.1058 0.047 Uiso 1 1 calc R U . . .
H13C H 0.3310 0.3537 -0.0849 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2307(6) 0.2336(4) 0.0763(6) 0.0242(16) Uani 1 1 d . . . . .
H14A H 0.2374 0.2258 0.1642 0.036 Uiso 1 1 calc R U . . .
H14B H 0.2567 0.1888 0.0442 0.036 Uiso 1 1 calc R U . . .
H14C H 0.1532 0.2428 0.0273 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0514(5) 0.4400(3) 0.2613(5) 0.0140(13) Uani 1 1 d . . . . .
C16 C 0.0006(6) 0.3618(4) 0.2459(6) 0.0226(15) Uani 1 1 d . . . . .
H16A H -0.0682 0.3632 0.2660 0.034 Uiso 1 1 calc R U . . .
H16B H 0.0524 0.3269 0.3026 0.034 Uiso 1 1 calc R U . . .
H16C H -0.0151 0.3450 0.1593 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0340(5) 0.4925(4) 0.1717(6) 0.0211(15) Uani 1 1 d . . . . .
H17A H -0.0556 0.4722 0.0865 0.032 Uiso 1 1 calc R U . . .
H17B H -0.0014 0.5423 0.1732 0.032 Uiso 1 1 calc R U . . .
H17C H -0.0992 0.4963 0.1984 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0687(5) 0.4605(4) 0.3991(6) 0.0209(15) Uani 1 1 d . . . . .
H18A H 0.0009 0.4502 0.4182 0.031 Uiso 1 1 calc R U . . .
H18B H 0.0869 0.5139 0.4124 0.031 Uiso 1 1 calc R U . . .
H18C H 0.1293 0.4306 0.4541 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0319(5) 0.6553(4) 0.3619(6) 0.0202(15) Uani 1 1 d . . . . .
H19A H -0.0185 0.6133 0.3284 0.030 Uiso 1 1 calc R U . . .
H19B H -0.0090 0.7026 0.3414 0.030 Uiso 1 1 calc R U . . .
H19C H 0.0639 0.6503 0.4529 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0785(6) 0.6726(4) 0.1203(6) 0.0224(16) Uani 1 1 d . . . . .
H20A H 0.1020 0.6341 0.0726 0.034 Uiso 1 1 calc R U . . .
H20B H 0.1010 0.7221 0.0997 0.034 Uiso 1 1 calc R U . . .
H20C H -0.0019 0.6711 0.0989 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2391(5) 0.7312(4) 0.3743(6) 0.0219(15) Uani 1 1 d . . . . .
H21A H 0.2913 0.7117 0.4523 0.033 Uiso 1 1 calc R U . . .
H21B H 0.1960 0.7720 0.3934 0.033 Uiso 1 1 calc R U . . .
H21C H 0.2799 0.7502 0.3208 0.033 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1 2.139(5) . ?
Bi1 Cl2 2.4837(18) . ?
Bi1 Cl1 2.5184(17) . ?
Bi1 C1 2.781(6) . ?
N1 C1 1.451(8) . ?
N1 Si1 1.759(5) . ?
Si1 C19 1.864(7) . ?
Si1 C21 1.865(7) . ?
Si1 C20 1.865(6) . ?
C1 C2 1.433(8) . ?
C1 C6 1.442(8) . ?
C2 C3 1.398(9) . ?
C2 C7 1.561(9) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C4 C11 1.528(9) . ?
C5 C6 1.388(8) . ?
C5 H5 0.9500 . ?
C6 C15 1.566(8) . ?
C7 C8 1.523(9) . ?
C7 C9 1.529(8) . ?
C7 C10 1.552(8) . ?
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 C13 1.538(9) . ?
C11 C12 1.539(9) . ?
C11 C14 1.540(9) . ?
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 C16 1.526(8) . ?
C15 C17 1.541(9) . ?
C15 C18 1.545(8) . ?
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 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
N1 Bi1 Cl2 101.76(14) . . ?
N1 Bi1 Cl1 103.16(14) . . ?
Cl2 Bi1 Cl1 90.80(6) . . ?
N1 Bi1 C1 30.96(18) . . ?
Cl2 Bi1 C1 129.64(13) . . ?
Cl1 Bi1 C1 111.25(14) . . ?
C1 N1 Si1 134.6(4) . . ?
C1 N1 Bi1 99.7(3) . . ?
Si1 N1 Bi1 125.5(3) . . ?
N1 Si1 C19 114.4(3) . . ?
N1 Si1 C21 109.4(3) . . ?
C19 Si1 C21 104.3(3) . . ?
N1 Si1 C20 108.6(3) . . ?
C19 Si1 C20 107.0(3) . . ?
C21 Si1 C20 113.3(3) . . ?
C2 C1 C6 118.2(5) . . ?
C2 C1 N1 121.4(5) . . ?
C6 C1 N1 119.8(5) . . ?
C2 C1 Bi1 111.8(4) . . ?
C6 C1 Bi1 100.8(4) . . ?
N1 C1 Bi1 49.3(2) . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 C7 112.9(5) . . ?
C1 C2 C7 129.4(6) . . ?
C4 C3 C2 125.1(6) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C4 C5 116.0(6) . . ?
C3 C4 C11 120.1(6) . . ?
C5 C4 C11 123.9(6) . . ?
C6 C5 C4 123.4(6) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C15 116.8(6) . . ?
C1 C6 C15 123.8(5) . . ?
C8 C7 C9 106.9(5) . . ?
C8 C7 C10 105.7(5) . . ?
C9 C7 C10 109.5(5) . . ?
C8 C7 C2 118.1(5) . . ?
C9 C7 C2 109.1(5) . . ?
C10 C7 C2 107.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C13 109.6(5) . . ?
C4 C11 C12 108.9(5) . . ?
C13 C11 C12 109.8(6) . . ?
C4 C11 C14 112.8(5) . . ?
C13 C11 C14 107.0(5) . . ?
C12 C11 C14 108.6(6) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 107.2(5) . . ?
C16 C15 C18 104.3(5) . . ?
C17 C15 C18 110.8(5) . . ?
C16 C15 C6 111.7(5) . . ?
C17 C15 C6 107.3(5) . . ?
C18 C15 C6 115.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 Si1 C19 107.6(6) . . . . ?
Bi1 N1 Si1 C19 -66.1(4) . . . . ?
C1 N1 Si1 C21 -135.9(6) . . . . ?
Bi1 N1 Si1 C21 50.4(4) . . . . ?
C1 N1 Si1 C20 -11.8(7) . . . . ?
Bi1 N1 Si1 C20 174.5(3) . . . . ?
Si1 N1 C1 C2 92.4(7) . . . . ?
Bi1 N1 C1 C2 -92.8(5) . . . . ?
Si1 N1 C1 C6 -96.7(7) . . . . ?
Bi1 N1 C1 C6 78.0(5) . . . . ?
Si1 N1 C1 Bi1 -174.8(7) . . . . ?
C6 C1 C2 C3 -5.9(8) . . . . ?
N1 C1 C2 C3 165.1(5) . . . . ?
Bi1 C1 C2 C3 110.4(5) . . . . ?
C6 C1 C2 C7 173.9(6) . . . . ?
N1 C1 C2 C7 -15.1(9) . . . . ?
Bi1 C1 C2 C7 -69.8(7) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C7 C2 C3 C4 179.6(5) . . . . ?
C2 C3 C4 C5 5.2(9) . . . . ?
C2 C3 C4 C11 -173.9(6) . . . . ?
C3 C4 C5 C6 -3.4(9) . . . . ?
C11 C4 C5 C6 175.7(5) . . . . ?
C4 C5 C6 C1 -2.9(9) . . . . ?
C4 C5 C6 C15 171.3(5) . . . . ?
C2 C1 C6 C5 7.6(8) . . . . ?
N1 C1 C6 C5 -163.6(5) . . . . ?
Bi1 C1 C6 C5 -114.5(5) . . . . ?
C2 C1 C6 C15 -166.2(5) . . . . ?
N1 C1 C6 C15 22.7(8) . . . . ?
Bi1 C1 C6 C15 71.7(6) . . . . ?
C3 C2 C7 C8 175.8(5) . . . . ?
C1 C2 C7 C8 -4.0(9) . . . . ?
C3 C2 C7 C9 -62.0(7) . . . . ?
C1 C2 C7 C9 118.2(7) . . . . ?
C3 C2 C7 C10 56.6(7) . . . . ?
C1 C2 C7 C10 -123.2(7) . . . . ?
C3 C4 C11 C13 -59.8(7) . . . . ?
C5 C4 C11 C13 121.1(7) . . . . ?
C3 C4 C11 C12 60.4(7) . . . . ?
C5 C4 C11 C12 -118.7(7) . . . . ?
C3 C4 C11 C14 -178.9(5) . . . . ?
C5 C4 C11 C14 2.0(8) . . . . ?
C5 C6 C15 C16 6.3(7) . . . . ?
C1 C6 C15 C16 -179.8(5) . . . . ?
C5 C6 C15 C17 -111.0(6) . . . . ?
C1 C6 C15 C17 62.9(7) . . . . ?
C5 C6 C15 C18 125.0(6) . . . . ?
C1 C6 C15 C18 -61.1(8) . . . . ?

_refine_diff_density_max         2.287
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.250

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mt158_2
_database_code_depnum_ccdc_archive 'CCDC 1447909'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_vrf_PLAT971_mt158_2             
;
PROBLEM: Check Calcd Residual Density  0.94A From     Bi5       3.64 eA-3  
RESPONSE: Caused by absorption effects.
;
_vrf_PLAT973_mt158_2             
;
PROBLEM: Check Calcd Positive Residual Density on     Bi5       3.36 eA-3  
RESPONSE: Caused by absorption effects.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H38 Bi Cl2 N Si'
_chemical_formula_sum            'C21 H38 Bi Cl2 N Si'
_chemical_formula_weight         612.49

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   25.6910(7)
_cell_length_b                   20.0014(5)
_cell_length_c                   29.9643(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.167(2)
_cell_angle_gamma                90
_cell_volume                     15397.3(7)
_cell_formula_units_Z            24
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             7248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.131
_shelx_estimated_absorpt_T_min   0.360
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141038
_diffrn_reflns_av_unetI/netI     0.1718
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.793
_diffrn_reflns_theta_max         32.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             50315
_reflns_number_gt                25220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups (except C20a/b, C21a/b, C22a/b) were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         50315
_refine_ls_number_parameters     1497
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.15675(2) 0.39180(2) 0.34502(2) 0.02105(6) Uani 1 1 d . . . . .
Bi2 Bi 0.18272(2) 0.49978(2) 0.11392(2) 0.02075(6) Uani 1 1 d . . . . .
Bi3 Bi 0.22198(2) 0.33229(2) 0.21031(2) 0.01986(6) Uani 1 1 d . . . . .
Bi4 Bi 0.66234(2) 0.06924(2) 0.32878(2) 0.02101(6) Uani 1 1 d . . . . .
Bi5 Bi 0.68055(2) -0.02861(2) 0.13780(2) 0.02699(7) Uani 1 1 d . . . . .
Bi6 Bi 0.70060(2) 0.17811(2) 0.20030(2) 0.02445(7) Uani 1 1 d . . . . .
Cl1 Cl 0.15409(8) 0.45638(9) 0.27482(6) 0.0305(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15941(7) 0.28462(9) 0.30139(6) 0.0310(4) Uani 1 1 d . . . . .
Cl3 Cl 0.19920(7) 0.56396(10) 0.18314(6) 0.0297(4) Uani 1 1 d . . . . .
Cl4 Cl 0.26152(7) 0.55160(10) 0.07897(6) 0.0331(5) Uani 1 1 d . . . . .
Cl5 Cl 0.13993(7) 0.36472(9) 0.17134(6) 0.0278(4) Uani 1 1 d . . . . .
Cl6 Cl 0.27519(7) 0.41293(9) 0.16307(7) 0.0292(4) Uani 1 1 d . . . . .
Cl7 Cl 0.69366(7) 0.18523(9) 0.31363(6) 0.0296(4) Uani 1 1 d . . . . .
Cl8 Cl 0.64338(8) 0.04868(10) 0.24675(6) 0.0330(5) Uani 1 1 d . . . . .
Cl9 Cl 0.75991(8) -0.01369(11) 0.09190(7) 0.0427(6) Uani 1 1 d . . . . .
Cl10 Cl 0.72031(7) -0.12728(10) 0.17890(7) 0.0361(5) Uani 1 1 d . . . . .
Cl11 Cl 0.77086(8) 0.09623(11) 0.19172(8) 0.0464(6) Uani 1 1 d . . . . .
Cl12 Cl 0.65560(8) 0.13207(10) 0.13235(6) 0.0350(5) Uani 1 1 d . . . . .
N1 N 0.0762(2) 0.3896(3) 0.36590(18) 0.0195(13) Uani 1 1 d . . . . .
N2 N 0.1226(2) 0.5560(3) 0.08084(18) 0.0183(13) Uani 1 1 d . . . . .
N3 N 0.2402(2) 0.2420(3) 0.17391(18) 0.0195(13) Uani 1 1 d . . . . .
N4 N 0.5843(2) 0.0901(3) 0.35064(17) 0.0179(13) Uani 1 1 d . . . . .
N5 N 0.6326(2) -0.0813(3) 0.09014(19) 0.0240(14) Uani 1 1 d . . . . .
N6 N 0.7314(2) 0.2683(3) 0.17140(18) 0.0201(13) Uani 1 1 d . . . . .
Si1 Si 0.02711(8) 0.34168(11) 0.34185(7) 0.0259(5) Uani 1 1 d . . . . .
Si2 Si 0.12714(8) 0.63699(10) 0.05881(7) 0.0243(5) Uani 1 1 d . . . . .
Si3 Si 0.25737(9) 0.23522(11) 0.11780(7) 0.0264(5) Uani 1 1 d . . . . .
Si4 Si 0.53292(8) 0.12583(10) 0.31974(7) 0.0259(5) Uani 1 1 d . . . . .
Si5 Si 0.64258(9) -0.16143(11) 0.06767(7) 0.0310(5) Uani 1 1 d . . . . .
Si6 Si 0.74689(9) 0.28442(11) 0.11621(7) 0.0266(5) Uani 1 1 d . . . . .
C1 C 0.0249(3) 0.3544(4) 0.2804(2) 0.034(2) Uani 1 1 d . . . . .
H1A H 0.0050 0.3950 0.2736 0.051 Uiso 1 1 calc R U . . .
H1B H 0.0081 0.3159 0.2662 0.051 Uiso 1 1 calc R U . . .
H1C H 0.0604 0.3591 0.2690 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0357(3) 0.2494(4) 0.3477(3) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.0662 0.2351 0.3307 0.058 Uiso 1 1 calc R U . . .
H2B H 0.0047 0.2265 0.3363 0.058 Uiso 1 1 calc R U . . .
H2C H 0.0407 0.2382 0.3793 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0371(3) 0.3630(4) 0.3676(3) 0.041(2) Uani 1 1 d . . . . .
H3A H -0.0315 0.3925 0.3933 0.061 Uiso 1 1 calc R U . . .
H3B H -0.0544 0.3219 0.3775 0.061 Uiso 1 1 calc R U . . .
H3C H -0.0591 0.3858 0.3456 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0814(3) 0.4321(4) 0.4049(2) 0.0204(16) Uani 1 1 d . . . . .
C5 C 0.0738(3) 0.5022(4) 0.4018(2) 0.0208(16) Uani 1 1 d . . . . .
C6 C 0.0916(3) 0.5417(3) 0.4385(2) 0.0231(17) Uani 1 1 d . . . . .
H6 H 0.0869 0.5888 0.4365 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1144(3) 0.5175(4) 0.4756(2) 0.0212(16) Uani 1 1 d . . . . .
C8 C 0.1189(3) 0.4489(4) 0.4786(2) 0.0267(18) Uani 1 1 d . . . . .
H8 H 0.1349 0.4307 0.5046 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1018(3) 0.4048(3) 0.4461(2) 0.0244(17) Uani 1 1 d . . . . .
C10 C 0.0479(3) 0.5437(3) 0.3649(2) 0.0229(17) Uani 1 1 d . . . . .
C11 C 0.0264(3) 0.5066(4) 0.3248(2) 0.0297(18) Uani 1 1 d . . . . .
H11A H 0.0550 0.4845 0.3090 0.045 Uiso 1 1 calc R U . . .
H11B H 0.0091 0.5383 0.3047 0.045 Uiso 1 1 calc R U . . .
H11C H 0.0012 0.4729 0.3348 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0857(3) 0.5971(4) 0.3471(3) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.1161 0.5751 0.3339 0.063 Uiso 1 1 calc R U . . .
H12B H 0.0970 0.6259 0.3718 0.063 Uiso 1 1 calc R U . . .
H12C H 0.0681 0.6242 0.3244 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0004(3) 0.5794(4) 0.3867(3) 0.0333(19) Uani 1 1 d . . . . .
H13A H -0.0162 0.6088 0.3647 0.050 Uiso 1 1 calc R U . . .
H13B H 0.0123 0.6061 0.4122 0.050 Uiso 1 1 calc R U . . .
H13C H -0.0247 0.5459 0.3969 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1356(3) 0.5635(4) 0.5126(2) 0.0318(19) Uani 1 1 d . . . . .
C15 C 0.1947(3) 0.5699(5) 0.5077(3) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.2085 0.5979 0.5318 0.087 Uiso 1 1 calc R U . . .
H15B H 0.2028 0.5904 0.4789 0.087 Uiso 1 1 calc R U . . .
H15C H 0.2106 0.5254 0.5093 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1125(4) 0.6337(5) 0.5104(3) 0.063(3) Uani 1 1 d . . . . .
H16A H 0.0744 0.6308 0.5103 0.095 Uiso 1 1 calc R U . . .
H16B H 0.1242 0.6560 0.4831 0.095 Uiso 1 1 calc R U . . .
H16C H 0.1240 0.6595 0.5364 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1229(4) 0.5355(5) 0.5585(3) 0.058(3) Uani 1 1 d . . . . .
H17A H 0.1323 0.5683 0.5814 0.086 Uiso 1 1 calc R U . . .
H17B H 0.1425 0.4942 0.5634 0.086 Uiso 1 1 calc R U . . .
H17C H 0.0855 0.5261 0.5603 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1028(3) 0.3290(4) 0.4580(3) 0.0285(18) Uani 1 1 d . . . . .
C19 C 0.1270(3) 0.3160(4) 0.5041(2) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.1092 0.3433 0.5265 0.063 Uiso 1 1 calc R U . . .
H19B H 0.1640 0.3280 0.5035 0.063 Uiso 1 1 calc R U . . .
H19C H 0.1234 0.2686 0.5117 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0465(3) 0.3054(4) 0.4606(3) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.0291 0.3141 0.4320 0.059 Uiso 1 1 calc R U . . .
H20B H 0.0286 0.3297 0.4844 0.059 Uiso 1 1 calc R U . . .
H20C H 0.0457 0.2574 0.4670 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1349(3) 0.2846(4) 0.4265(3) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.1363 0.2390 0.4384 0.055 Uiso 1 1 calc R U . . .
H21B H 0.1703 0.3025 0.4240 0.055 Uiso 1 1 calc R U . . .
H21C H 0.1185 0.2840 0.3969 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0614(3) 0.6687(4) 0.0439(2) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.0370 0.6312 0.0418 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0629 0.6918 0.0150 0.054 Uiso 1 1 calc R U . . .
H22C H 0.0495 0.7000 0.0669 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1604(3) 0.6949(4) 0.0992(2) 0.0323(19) Uani 1 1 d . . . . .
H23A H 0.1375 0.7033 0.1247 0.048 Uiso 1 1 calc R U . . .
H23B H 0.1683 0.7373 0.0842 0.048 Uiso 1 1 calc R U . . .
H23C H 0.1928 0.6744 0.1097 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1691(3) 0.6439(4) 0.0076(3) 0.035(2) Uani 1 1 d . . . . .
H24A H 0.2048 0.6306 0.0150 0.052 Uiso 1 1 calc R U . . .
H24B H 0.1690 0.6903 -0.0030 0.052 Uiso 1 1 calc R U . . .
H24C H 0.1554 0.6146 -0.0158 0.052 Uiso 1 1 calc R U . . .
C25 C 0.0817(3) 0.5057(3) 0.0813(2) 0.0184(15) Uani 1 1 d . . . . .
C26 C 0.0477(3) 0.5001(3) 0.1191(2) 0.0177(15) Uani 1 1 d . . . . .
C27 C 0.0189(3) 0.4412(4) 0.1232(2) 0.0225(16) Uani 1 1 d . . . . .
H27 H -0.0049 0.4383 0.1474 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0221(3) 0.3868(3) 0.0951(2) 0.0203(15) Uani 1 1 d . . . . .
C29 C 0.0523(3) 0.3958(4) 0.0574(2) 0.0237(17) Uani 1 1 d . . . . .
H29 H 0.0536 0.3605 0.0362 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0805(3) 0.4530(3) 0.0489(2) 0.0190(15) Uani 1 1 d . . . . .
C31 C 0.0369(3) 0.5503(3) 0.1570(2) 0.0230(16) Uani 1 1 d . . . . .
C32 C 0.0661(3) 0.6171(3) 0.1567(2) 0.0239(17) Uani 1 1 d . . . . .
H32A H 0.0585 0.6410 0.1289 0.036 Uiso 1 1 calc R U . . .
H32B H 0.1036 0.6087 0.1589 0.036 Uiso 1 1 calc R U . . .
H32C H 0.0549 0.6442 0.1822 0.036 Uiso 1 1 calc R U . . .
C33 C -0.0202(3) 0.5668(4) 0.1564(3) 0.037(2) Uani 1 1 d . . . . .
H33A H -0.0291 0.5888 0.1281 0.055 Uiso 1 1 calc R U . . .
H33B H -0.0283 0.5968 0.1812 0.055 Uiso 1 1 calc R U . . .
H33C H -0.0405 0.5255 0.1593 0.055 Uiso 1 1 calc R U . . .
C34 C 0.0519(3) 0.5165(4) 0.2022(2) 0.032(2) Uani 1 1 d . . . . .
H34A H 0.0454 0.5477 0.2268 0.048 Uiso 1 1 calc R U . . .
H34B H 0.0889 0.5045 0.2018 0.048 Uiso 1 1 calc R U . . .
H34C H 0.0309 0.4761 0.2064 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0088(3) 0.3237(4) 0.1045(2) 0.0261(17) Uani 1 1 d . . . . .
C36 C -0.0671(3) 0.3369(4) 0.0992(2) 0.0288(18) Uani 1 1 d . . . . .
H36A H -0.0785 0.3687 0.1221 0.043 Uiso 1 1 calc R U . . .
H36B H -0.0863 0.2949 0.1026 0.043 Uiso 1 1 calc R U . . .
H36C H -0.0740 0.3557 0.0696 0.043 Uiso 1 1 calc R U . . .
C37 C 0.0024(3) 0.3004(4) 0.1522(2) 0.034(2) Uani 1 1 d . . . . .
H37A H 0.0398 0.2917 0.1556 0.051 Uiso 1 1 calc R U . . .
H37B H -0.0170 0.2592 0.1582 0.051 Uiso 1 1 calc R U . . .
H37C H -0.0083 0.3351 0.1733 0.051 Uiso 1 1 calc R U . . .
C38 C 0.0062(3) 0.2663(3) 0.0735(3) 0.033(2) Uani 1 1 d . . . . .
H38A H -0.0035 0.2775 0.0428 0.049 Uiso 1 1 calc R U . . .
H38B H -0.0120 0.2255 0.0827 0.049 Uiso 1 1 calc R U . . .
H38C H 0.0439 0.2589 0.0752 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1077(3) 0.4574(3) 0.0024(2) 0.0216(16) Uani 1 1 d . . . . .
C40 C 0.1663(3) 0.4668(4) 0.0044(2) 0.0293(19) Uani 1 1 d . . . . .
H40A H 0.1808 0.4636 -0.0258 0.044 Uiso 1 1 calc R U . . .
H40B H 0.1817 0.4320 0.0233 0.044 Uiso 1 1 calc R U . . .
H40C H 0.1743 0.5108 0.0170 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1001(3) 0.3934(4) -0.0255(2) 0.034(2) Uani 1 1 d . . . . .
H41A H 0.1173 0.3987 -0.0545 0.051 Uiso 1 1 calc R U . . .
H41B H 0.0628 0.3856 -0.0302 0.051 Uiso 1 1 calc R U . . .
H41C H 0.1153 0.3553 -0.0097 0.051 Uiso 1 1 calc R U . . .
C42 C 0.0816(3) 0.5139(4) -0.0241(2) 0.0301(19) Uani 1 1 d . . . . .
H42A H 0.0836 0.5556 -0.0070 0.045 Uiso 1 1 calc R U . . .
H42B H 0.0450 0.5026 -0.0296 0.045 Uiso 1 1 calc R U . . .
H42C H 0.0995 0.5197 -0.0527 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2587(3) 0.1450(4) 0.1010(2) 0.034(2) Uani 1 1 d . . . . .
H43A H 0.2945 0.1319 0.0942 0.051 Uiso 1 1 calc R U . . .
H43B H 0.2367 0.1385 0.0746 0.051 Uiso 1 1 calc R U . . .
H43C H 0.2456 0.1175 0.1256 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3226(3) 0.2708(4) 0.1027(2) 0.035(2) Uani 1 1 d . . . . .
H44A H 0.3227 0.3191 0.1082 0.052 Uiso 1 1 calc R U . . .
H44B H 0.3296 0.2623 0.0711 0.052 Uiso 1 1 calc R U . . .
H44C H 0.3497 0.2495 0.1210 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2131(3) 0.2854(4) 0.0812(2) 0.0329(19) Uani 1 1 d . . . . .
H45A H 0.1770 0.2717 0.0863 0.049 Uiso 1 1 calc R U . . .
H45B H 0.2221 0.2777 0.0499 0.049 Uiso 1 1 calc R U . . .
H45C H 0.2170 0.3330 0.0882 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2369(3) 0.1943(3) 0.2104(2) 0.0201(16) Uani 1 1 d . . . . .
C47 C 0.1899(3) 0.1595(3) 0.2198(2) 0.0201(15) Uani 1 1 d . . . . .
C48 C 0.1861(3) 0.1263(3) 0.2610(2) 0.0262(17) Uani 1 1 d . . . . .
H48 H 0.1550 0.1024 0.2670 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2241(3) 0.1262(3) 0.2928(2) 0.0237(17) Uani 1 1 d . . . . .
C50 C 0.2708(3) 0.1566(3) 0.2817(2) 0.0223(16) Uani 1 1 d . . . . .
H50 H 0.2983 0.1555 0.3030 0.027 Uiso 1 1 calc R U . . .
C51 C 0.2796(3) 0.1884(3) 0.2416(2) 0.0181(15) Uani 1 1 d . . . . .
C52 C 0.1394(3) 0.1512(3) 0.1911(2) 0.0240(17) Uani 1 1 d . . . . .
C53 C 0.1381(3) 0.1846(4) 0.1453(2) 0.0318(19) Uani 1 1 d . . . . .
H53A H 0.1060 0.1720 0.1297 0.048 Uiso 1 1 calc R U . . .
H53B H 0.1682 0.1700 0.1279 0.048 Uiso 1 1 calc R U . . .
H53C H 0.1392 0.2333 0.1490 0.048 Uiso 1 1 calc R U . . .
C54 C 0.0929(3) 0.1787(4) 0.2171(3) 0.035(2) Uani 1 1 d . . . . .
H54A H 0.0914 0.1574 0.2465 0.053 Uiso 1 1 calc R U . . .
H54B H 0.0607 0.1693 0.2006 0.053 Uiso 1 1 calc R U . . .
H54C H 0.0968 0.2272 0.2208 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1327(3) 0.0757(4) 0.1825(3) 0.039(2) Uani 1 1 d . . . . .
H55A H 0.1328 0.0517 0.2111 0.058 Uiso 1 1 calc R U . . .
H55B H 0.1614 0.0595 0.1640 0.058 Uiso 1 1 calc R U . . .
H55C H 0.0995 0.0678 0.1671 0.058 Uiso 1 1 calc R U . . .
C56 C 0.2183(3) 0.0936(4) 0.3389(3) 0.036(2) Uani 1 1 d . . . . .
C57 C 0.2270(4) 0.1462(5) 0.3754(3) 0.053(3) Uani 1 1 d . . . . .
H57A H 0.1997 0.1803 0.3735 0.080 Uiso 1 1 calc R U . . .
H57B H 0.2611 0.1673 0.3712 0.080 Uiso 1 1 calc R U . . .
H57C H 0.2259 0.1246 0.4048 0.080 Uiso 1 1 calc R U . . .
C58 C 0.1651(3) 0.0623(5) 0.3451(3) 0.054(3) Uani 1 1 d . . . . .
H58A H 0.1384 0.0971 0.3433 0.081 Uiso 1 1 calc R U . . .
H58B H 0.1635 0.0405 0.3743 0.081 Uiso 1 1 calc R U . . .
H58C H 0.1591 0.0291 0.3216 0.081 Uiso 1 1 calc R U . . .
C59 C 0.2586(4) 0.0388(4) 0.3434(3) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.2559 0.0183 0.3730 0.084 Uiso 1 1 calc R U . . .
H59B H 0.2935 0.0579 0.3397 0.084 Uiso 1 1 calc R U . . .
H59C H 0.2526 0.0048 0.3204 0.084 Uiso 1 1 calc R U . . .
C60 C 0.3369(3) 0.2083(4) 0.2304(2) 0.0212(16) Uani 1 1 d . . . . .
C61 C 0.3734(3) 0.1950(4) 0.2703(2) 0.0311(19) Uani 1 1 d . . . . .
H61A H 0.3645 0.2251 0.2949 0.047 Uiso 1 1 calc R U . . .
H61B H 0.4095 0.2028 0.2612 0.047 Uiso 1 1 calc R U . . .
H61C H 0.3694 0.1485 0.2801 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3548(3) 0.1617(4) 0.1933(2) 0.0296(19) Uani 1 1 d . . . . .
H62A H 0.3553 0.1155 0.2043 0.044 Uiso 1 1 calc R U . . .
H62B H 0.3899 0.1744 0.1838 0.044 Uiso 1 1 calc R U . . .
H62C H 0.3309 0.1651 0.1679 0.044 Uiso 1 1 calc R U . . .
C63 C 0.3457(3) 0.2819(3) 0.2185(2) 0.0267(18) Uani 1 1 d . . . . .
H63A H 0.3265 0.2927 0.1911 0.040 Uiso 1 1 calc R U . . .
H63B H 0.3829 0.2898 0.2138 0.040 Uiso 1 1 calc R U . . .
H63C H 0.3333 0.3103 0.2429 0.040 Uiso 1 1 calc R U . . .
C64 C 0.4773(3) 0.1466(4) 0.3577(3) 0.036(2) Uani 1 1 d . . . . .
H64A H 0.4465 0.1212 0.3486 0.055 Uiso 1 1 calc R U . . .
H64B H 0.4699 0.1946 0.3560 0.055 Uiso 1 1 calc R U . . .
H64C H 0.4866 0.1348 0.3885 0.055 Uiso 1 1 calc R U . . .
C65 C 0.5059(3) 0.0739(4) 0.2742(2) 0.0334(19) Uani 1 1 d . . . . .
H65A H 0.5331 0.0649 0.2521 0.050 Uiso 1 1 calc R U . . .
H65B H 0.4771 0.0978 0.2598 0.050 Uiso 1 1 calc R U . . .
H65C H 0.4931 0.0316 0.2864 0.050 Uiso 1 1 calc R U . . .
C66 C 0.5558(3) 0.2012(4) 0.2888(3) 0.036(2) Uani 1 1 d . . . . .
H66A H 0.5661 0.2360 0.3102 0.054 Uiso 1 1 calc R U . . .
H66B H 0.5276 0.2181 0.2698 0.054 Uiso 1 1 calc R U . . .
H66C H 0.5857 0.1893 0.2703 0.054 Uiso 1 1 calc R U . . .
C67 C 0.5869(3) 0.0623(3) 0.3953(2) 0.0204(16) Uani 1 1 d . . . . .
C68 C 0.6041(3) 0.1022(3) 0.4320(2) 0.0207(16) Uani 1 1 d . . . . .
C69 C 0.6195(3) 0.0682(4) 0.4712(2) 0.0275(18) Uani 1 1 d . . . . .
H69 H 0.6310 0.0940 0.4960 0.033 Uiso 1 1 calc R U . . .
C70 C 0.6187(3) -0.0008(4) 0.4755(2) 0.0301(17) Uani 1 1 d D U . . .
C71 C 0.5984(3) -0.0373(4) 0.4407(2) 0.0241(17) Uani 1 1 d . . . . .
H71 H 0.5966 -0.0845 0.4438 0.029 Uiso 1 1 calc R U . . .
C72 C 0.5805(3) -0.0090(3) 0.4012(2) 0.0203(16) Uani 1 1 d . . . . .
C73 C 0.6093(3) 0.1783(4) 0.4359(2) 0.0266(17) Uani 1 1 d . . . . .
C74 C 0.5755(3) 0.1999(4) 0.4767(3) 0.042(2) Uani 1 1 d . . . . .
H74A H 0.5392 0.1865 0.4716 0.063 Uiso 1 1 calc R U . . .
H74B H 0.5773 0.2485 0.4803 0.063 Uiso 1 1 calc R U . . .
H74C H 0.5886 0.1781 0.5038 0.063 Uiso 1 1 calc R U . . .
C75 C 0.6663(3) 0.1982(4) 0.4452(3) 0.034(2) Uani 1 1 d . . . . .
H75A H 0.6806 0.1697 0.4688 0.052 Uiso 1 1 calc R U . . .
H75B H 0.6676 0.2451 0.4547 0.052 Uiso 1 1 calc R U . . .
H75C H 0.6868 0.1926 0.4180 0.052 Uiso 1 1 calc R U . . .
C76 C 0.5908(3) 0.2217(4) 0.3966(3) 0.034(2) Uani 1 1 d . . . . .
H76A H 0.6138 0.2148 0.3710 0.051 Uiso 1 1 calc R U . . .
H76B H 0.5917 0.2689 0.4054 0.051 Uiso 1 1 calc R U . . .
H76C H 0.5551 0.2092 0.3885 0.051 Uiso 1 1 calc R U . . .
C77A C 0.6354(5) -0.0389(6) 0.5179(3) 0.036(2) Uani 0.679(18) 1 d D U P A 1
C79A C 0.6508(7) 0.0097(7) 0.5553(4) 0.052(3) Uani 0.679(18) 1 d D U P A 1
H79A H 0.6606 -0.0157 0.5821 0.078 Uiso 0.679(18) 1 calc R U P A 1
H79B H 0.6212 0.0389 0.5622 0.078 Uiso 0.679(18) 1 calc R U P A 1
H79C H 0.6804 0.0370 0.5456 0.078 Uiso 0.679(18) 1 calc R U P A 1
C78A C 0.5907(7) -0.0836(9) 0.5350(5) 0.052(3) Uani 0.679(18) 1 d D U P A 1
H78A H 0.6022 -0.1076 0.5618 0.078 Uiso 0.679(18) 1 calc R U P A 1
H78B H 0.5810 -0.1158 0.5118 0.078 Uiso 0.679(18) 1 calc R U P A 1
H78C H 0.5605 -0.0556 0.5423 0.078 Uiso 0.679(18) 1 calc R U P A 1
C80A C 0.6830(7) -0.0834(9) 0.5082(6) 0.045(3) Uani 0.679(18) 1 d D U P A 1
H80A H 0.6951 -0.1041 0.5360 0.068 Uiso 0.679(18) 1 calc R U P A 1
H80B H 0.7109 -0.0560 0.4956 0.068 Uiso 0.679(18) 1 calc R U P A 1
H80C H 0.6732 -0.1183 0.4868 0.068 Uiso 0.679(18) 1 calc R U P A 1
C77B C 0.6471(10) -0.0336(11) 0.5153(6) 0.036(2) Uani 0.321(18) 1 d D . P A 2
C78B C 0.6835(14) 0.0117(13) 0.5427(10) 0.052(3) Uani 0.321(18) 1 d D . P A 2
H78D H 0.7009 -0.0148 0.5658 0.078 Uiso 0.321(18) 1 calc R U P A 2
H78E H 0.6631 0.0474 0.5567 0.078 Uiso 0.321(18) 1 calc R U P A 2
H78F H 0.7097 0.0315 0.5230 0.078 Uiso 0.321(18) 1 calc R U P A 2
C79B C 0.6059(13) -0.0631(18) 0.5470(10) 0.052(3) Uani 0.321(18) 1 d D . P A 2
H79D H 0.6231 -0.0907 0.5697 0.078 Uiso 0.321(18) 1 calc R U P A 2
H79E H 0.5814 -0.0906 0.5299 0.078 Uiso 0.321(18) 1 calc R U P A 2
H79F H 0.5870 -0.0266 0.5616 0.078 Uiso 0.321(18) 1 calc R U P A 2
C80B C 0.6807(15) -0.0909(17) 0.4965(13) 0.045(3) Uani 0.321(18) 1 d D . P A 2
H80D H 0.7107 -0.0722 0.4807 0.068 Uiso 0.321(18) 1 calc R U P A 2
H80E H 0.6598 -0.1178 0.4757 0.068 Uiso 0.321(18) 1 calc R U P A 2
H80F H 0.6929 -0.1192 0.5211 0.068 Uiso 0.321(18) 1 calc R U P A 2
C81 C 0.5506(3) -0.0550(3) 0.3689(2) 0.0238(17) Uani 1 1 d . . . . .
C82 C 0.5480(3) -0.1277(4) 0.3858(3) 0.042(2) Uani 1 1 d . . . . .
H82A H 0.5831 -0.1468 0.3865 0.063 Uiso 1 1 calc R U . . .
H82B H 0.5259 -0.1542 0.3658 0.063 Uiso 1 1 calc R U . . .
H82C H 0.5332 -0.1284 0.4160 0.063 Uiso 1 1 calc R U . . .
C83 C 0.5727(3) -0.0592(4) 0.3219(2) 0.0294(18) Uani 1 1 d . . . . .
H83A H 0.5718 -0.0148 0.3081 0.044 Uiso 1 1 calc R U . . .
H83B H 0.5519 -0.0904 0.3041 0.044 Uiso 1 1 calc R U . . .
H83C H 0.6088 -0.0750 0.3234 0.044 Uiso 1 1 calc R U . . .
C84 C 0.4945(3) -0.0295(4) 0.3685(3) 0.035(2) Uani 1 1 d . . . . .
H84A H 0.4788 -0.0364 0.3979 0.053 Uiso 1 1 calc R U . . .
H84B H 0.4744 -0.0540 0.3459 0.053 Uiso 1 1 calc R U . . .
H84C H 0.4942 0.0183 0.3613 0.053 Uiso 1 1 calc R U . . .
C85 C 0.5930(3) -0.1792(4) 0.0241(2) 0.042(2) Uani 1 1 d . . . . .
H85A H 0.5720 -0.2177 0.0331 0.064 Uiso 1 1 calc R U . . .
H85B H 0.6104 -0.1891 -0.0042 0.064 Uiso 1 1 calc R U . . .
H85C H 0.5704 -0.1401 0.0203 0.064 Uiso 1 1 calc R U . . .
C86 C 0.7095(3) -0.1716(4) 0.0452(3) 0.050(3) Uani 1 1 d . . . . .
H86A H 0.7141 -0.1421 0.0194 0.075 Uiso 1 1 calc R U . . .
H86B H 0.7146 -0.2182 0.0359 0.075 Uiso 1 1 calc R U . . .
H86C H 0.7349 -0.1601 0.0683 0.075 Uiso 1 1 calc R U . . .
C87 C 0.6388(3) -0.2323(4) 0.1085(3) 0.041(2) Uani 1 1 d . . . . .
H87A H 0.6654 -0.2263 0.1317 0.061 Uiso 1 1 calc R U . . .
H87B H 0.6449 -0.2746 0.0929 0.061 Uiso 1 1 calc R U . . .
H87C H 0.6043 -0.2330 0.1222 0.061 Uiso 1 1 calc R U . . .
C88 C 0.5906(3) -0.0322(3) 0.0857(2) 0.0192(15) Uani 1 1 d . . . . .
C89 C 0.5928(3) 0.0203(4) 0.0544(2) 0.0203(16) Uani 1 1 d . . . . .
C90 C 0.5603(3) 0.0756(3) 0.0612(2) 0.0219(16) Uani 1 1 d . . . . .
H90 H 0.5619 0.1111 0.0402 0.026 Uiso 1 1 calc R U . . .
C91 C 0.5264(3) 0.0820(3) 0.0961(2) 0.0196(15) Uani 1 1 d . . . . .
C92 C 0.5216(3) 0.0281(4) 0.1239(2) 0.0232(16) Uani 1 1 d . . . . .
H92 H 0.4967 0.0307 0.1472 0.028 Uiso 1 1 calc R U . . .
C93 C 0.5510(3) -0.0308(3) 0.1202(2) 0.0197(15) Uani 1 1 d . . . . .
C94 C 0.6262(3) 0.0270(4) 0.0117(2) 0.0284(18) Uani 1 1 d . . . . .
C95 C 0.6623(3) -0.0308(4) -0.0004(3) 0.038(2) Uani 1 1 d . . . . .
H95A H 0.6801 -0.0207 -0.0285 0.057 Uiso 1 1 calc R U . . .
H95B H 0.6418 -0.0718 -0.0038 0.057 Uiso 1 1 calc R U . . .
H95C H 0.6881 -0.0368 0.0234 0.057 Uiso 1 1 calc R U . . .
C96 C 0.6611(3) 0.0886(4) 0.0146(2) 0.036(2) Uani 1 1 d . . . . .
H96A H 0.6878 0.0815 0.0375 0.054 Uiso 1 1 calc R U . . .
H96B H 0.6400 0.1277 0.0225 0.054 Uiso 1 1 calc R U . . .
H96C H 0.6778 0.0963 -0.0143 0.054 Uiso 1 1 calc R U . . .
C97 C 0.5875(3) 0.0347(4) -0.0280(2) 0.038(2) Uani 1 1 d . . . . .
H97A H 0.6067 0.0337 -0.0562 0.057 Uiso 1 1 calc R U . . .
H97B H 0.5689 0.0773 -0.0254 0.057 Uiso 1 1 calc R U . . .
H97C H 0.5623 -0.0022 -0.0275 0.057 Uiso 1 1 calc R U . . .
C98 C 0.4939(3) 0.1452(3) 0.1044(2) 0.0241(17) Uani 1 1 d . . . . .
C99 C 0.5027(3) 0.1687(4) 0.1529(2) 0.035(2) Uani 1 1 d . . . . .
H99A H 0.4872 0.2131 0.1569 0.052 Uiso 1 1 calc R U . . .
H99B H 0.5401 0.1709 0.1592 0.052 Uiso 1 1 calc R U . . .
H99C H 0.4862 0.1371 0.1735 0.052 Uiso 1 1 calc R U . . .
C100 C 0.4371(3) 0.1302(4) 0.0967(3) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.4322 0.1135 0.0662 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4167 0.1711 0.1007 0.051 Uiso 1 1 calc R U . . .
H10C H 0.4256 0.0963 0.1180 0.051 Uiso 1 1 calc R U . . .
C101 C 0.5108(3) 0.2023(4) 0.0734(3) 0.043(2) Uani 1 1 d . . . . .
H10D H 0.5060 0.1887 0.0423 0.065 Uiso 1 1 calc R U . . .
H10E H 0.5476 0.2128 0.0788 0.065 Uiso 1 1 calc R U . . .
H10F H 0.4896 0.2420 0.0795 0.065 Uiso 1 1 calc R U . . .
C102 C 0.5355(3) -0.0907(4) 0.1508(2) 0.0243(17) Uani 1 1 d . . . . .
C103 C 0.4901(3) -0.0739(4) 0.1818(3) 0.043(2) Uani 1 1 d . . . . .
H10G H 0.4795 -0.1142 0.1980 0.064 Uiso 1 1 calc R U . . .
H10H H 0.4607 -0.0573 0.1641 0.064 Uiso 1 1 calc R U . . .
H10I H 0.5010 -0.0395 0.2031 0.064 Uiso 1 1 calc R U . . .
C104 C 0.5791(3) -0.1132(4) 0.1821(2) 0.0312(19) Uani 1 1 d . . . . .
H10J H 0.5655 -0.1461 0.2032 0.047 Uiso 1 1 calc R U . . .
H10K H 0.5926 -0.0745 0.1985 0.047 Uiso 1 1 calc R U . . .
H10L H 0.6072 -0.1334 0.1646 0.047 Uiso 1 1 calc R U . . .
C105 C 0.5166(3) -0.1471(4) 0.1207(3) 0.036(2) Uani 1 1 d . . . . .
H10M H 0.5441 -0.1587 0.0994 0.054 Uiso 1 1 calc R U . . .
H10N H 0.4855 -0.1325 0.1044 0.054 Uiso 1 1 calc R U . . .
H10O H 0.5082 -0.1862 0.1389 0.054 Uiso 1 1 calc R U . . .
C106 C 0.6907(3) 0.2897(4) 0.0765(2) 0.039(2) Uani 1 1 d . . . . .
H10P H 0.6664 0.3242 0.0867 0.058 Uiso 1 1 calc R U . . .
H10Q H 0.6728 0.2464 0.0754 0.058 Uiso 1 1 calc R U . . .
H10R H 0.7034 0.3011 0.0467 0.058 Uiso 1 1 calc R U . . .
C107 C 0.7820(3) 0.3662(4) 0.1129(2) 0.0312(19) Uani 1 1 d . . . . .
H10S H 0.7641 0.3955 0.0916 0.047 Uiso 1 1 calc R U . . .
H10T H 0.8178 0.3585 0.1029 0.047 Uiso 1 1 calc R U . . .
H10U H 0.7824 0.3873 0.1424 0.047 Uiso 1 1 calc R U . . .
C108 C 0.7848(3) 0.2140(4) 0.0925(2) 0.039(2) Uani 1 1 d . . . . .
H10V H 0.8177 0.2094 0.1088 0.059 Uiso 1 1 calc R U . . .
H10W H 0.7919 0.2228 0.0609 0.059 Uiso 1 1 calc R U . . .
H10X H 0.7647 0.1725 0.0952 0.059 Uiso 1 1 calc R U . . .
C109 C 0.7313(3) 0.3107(3) 0.2113(2) 0.0203(16) Uani 1 1 d . . . . .
C110 C 0.7754(3) 0.3156(3) 0.2396(2) 0.0242(17) Uani 1 1 d . . . . .
C111 C 0.7688(3) 0.3486(4) 0.2805(2) 0.0305(19) Uani 1 1 d . . . . .
H111 H 0.7983 0.3522 0.2996 0.037 Uiso 1 1 calc R U . . .
C112 C 0.7238(3) 0.3758(4) 0.2950(3) 0.0362(18) Uani 1 1 d D . . . .
C113 C 0.6818(3) 0.3713(4) 0.2669(2) 0.0278(18) Uani 1 1 d . . . . .
H113 H 0.6497 0.3897 0.2768 0.033 Uiso 1 1 calc R U . . .
C114 C 0.6828(3) 0.3421(3) 0.2251(2) 0.0220(16) Uani 1 1 d . . . . .
C115 C 0.8319(3) 0.2896(4) 0.2325(2) 0.0283(18) Uani 1 1 d . . . . .
C116 C 0.8452(4) 0.2400(5) 0.2690(3) 0.066(3) Uani 1 1 d . . . . .
H11D H 0.8208 0.2023 0.2678 0.100 Uiso 1 1 calc R U . . .
H11E H 0.8425 0.2621 0.2982 0.100 Uiso 1 1 calc R U . . .
H11F H 0.8808 0.2237 0.2648 0.100 Uiso 1 1 calc R U . . .
C117 C 0.8687(3) 0.3500(5) 0.2353(3) 0.052(3) Uani 1 1 d . . . . .
H11G H 0.8640 0.3726 0.2640 0.078 Uiso 1 1 calc R U . . .
H11H H 0.8608 0.3812 0.2110 0.078 Uiso 1 1 calc R U . . .
H11I H 0.9048 0.3347 0.2327 0.078 Uiso 1 1 calc R U . . .
C118 C 0.8438(3) 0.2564(4) 0.1879(3) 0.036(2) Uani 1 1 d . . . . .
H11J H 0.8806 0.2437 0.1870 0.054 Uiso 1 1 calc R U . . .
H11K H 0.8364 0.2878 0.1636 0.054 Uiso 1 1 calc R U . . .
H11L H 0.8221 0.2165 0.1844 0.054 Uiso 1 1 calc R U . . .
C19A C 0.7163(9) 0.4136(8) 0.3398(4) 0.0362(18) Uani 0.612(8) 1 d D . P B 1
C20A C 0.6928(6) 0.4835(7) 0.3336(5) 0.067(5) Uani 0.612(8) 1 d D . P B 1
H20D H 0.6592 0.4798 0.3183 0.101 Uiso 0.612(8) 1 calc R U P B 1
H20E H 0.7165 0.5110 0.3158 0.101 Uiso 0.612(8) 1 calc R U P B 1
H20F H 0.6878 0.5043 0.3629 0.101 Uiso 0.612(8) 1 calc R U P B 1
C21A C 0.6778(7) 0.3687(8) 0.3672(5) 0.064(5) Uani 0.612(8) 1 d D . P B 1
H21D H 0.6449 0.3643 0.3508 0.096 Uiso 0.612(8) 1 calc R U P B 1
H21E H 0.6712 0.3894 0.3962 0.096 Uiso 0.612(8) 1 calc R U P B 1
H21F H 0.6932 0.3244 0.3716 0.096 Uiso 0.612(8) 1 calc R U P B 1
C22A C 0.7662(6) 0.4168(9) 0.3650(5) 0.065(5) Uani 0.612(8) 1 d D . P B 1
H22D H 0.7915 0.4432 0.3481 0.097 Uiso 0.612(8) 1 calc R U P B 1
H22E H 0.7797 0.3714 0.3694 0.097 Uiso 0.612(8) 1 calc R U P B 1
H22F H 0.7602 0.4379 0.3940 0.097 Uiso 0.612(8) 1 calc R U P B 1
C19B C 0.7215(13) 0.3983(12) 0.3447(4) 0.0362(18) Uani 0.388(8) 1 d D . P B 2
C20B C 0.7365(10) 0.3448(10) 0.3789(7) 0.067(5) Uani 0.388(8) 1 d D . P B 2
H20G H 0.7720 0.3293 0.3730 0.101 Uiso 0.388(8) 1 calc R U P B 2
H20H H 0.7123 0.3070 0.3767 0.101 Uiso 0.388(8) 1 calc R U P B 2
H20I H 0.7348 0.3638 0.4090 0.101 Uiso 0.388(8) 1 calc R U P B 2
C21B C 0.7605(9) 0.4589(11) 0.3485(8) 0.064(5) Uani 0.388(8) 1 d D . P B 2
H21G H 0.7958 0.4435 0.3416 0.096 Uiso 0.388(8) 1 calc R U P B 2
H21H H 0.7597 0.4768 0.3789 0.096 Uiso 0.388(8) 1 calc R U P B 2
H21I H 0.7503 0.4939 0.3274 0.096 Uiso 0.388(8) 1 calc R U P B 2
C22B C 0.6687(8) 0.4258(13) 0.3537(8) 0.065(5) Uani 0.388(8) 1 d D . P B 2
H22G H 0.6428 0.3902 0.3507 0.097 Uiso 0.388(8) 1 calc R U P B 2
H22H H 0.6610 0.4615 0.3323 0.097 Uiso 0.388(8) 1 calc R U P B 2
H22I H 0.6677 0.4440 0.3841 0.097 Uiso 0.388(8) 1 calc R U P B 2
C123 C 0.6338(3) 0.3518(4) 0.1951(2) 0.0267(18) Uani 1 1 d . . . . .
C124 C 0.5874(3) 0.3767(4) 0.2234(3) 0.040(2) Uani 1 1 d . . . . .
H12D H 0.5558 0.3775 0.2050 0.060 Uiso 1 1 calc R U . . .
H12E H 0.5947 0.4219 0.2344 0.060 Uiso 1 1 calc R U . . .
H12F H 0.5822 0.3466 0.2488 0.060 Uiso 1 1 calc R U . . .
C125 C 0.6125(3) 0.2899(4) 0.1722(2) 0.0301(18) Uani 1 1 d . . . . .
H12G H 0.6046 0.2557 0.1946 0.045 Uiso 1 1 calc R U . . .
H12H H 0.6385 0.2725 0.1513 0.045 Uiso 1 1 calc R U . . .
H12I H 0.5807 0.3014 0.1558 0.045 Uiso 1 1 calc R U . . .
C126 C 0.6466(3) 0.4065(4) 0.1610(3) 0.033(2) Uani 1 1 d . . . . .
H12J H 0.6808 0.3976 0.1478 0.050 Uiso 1 1 calc R U . . .
H12K H 0.6472 0.4501 0.1760 0.050 Uiso 1 1 calc R U . . .
H12L H 0.6200 0.4068 0.1375 0.050 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1 2.165(5) . ?
Bi1 Cl1 2.4691(18) . ?
Bi1 Cl2 2.5120(18) . ?
Bi1 C4 2.763(6) . ?
Bi2 N2 2.151(6) . ?
Bi2 Cl3 2.4745(18) . ?
Bi2 Cl4 2.5066(18) . ?
Bi2 C25 2.773(7) . ?
Bi3 N3 2.161(5) . ?
Bi3 Cl5 2.4924(19) . ?
Bi3 Cl6 2.5464(18) . ?
Bi3 C46 2.786(7) . ?
Bi4 N4 2.152(5) . ?
Bi4 Cl7 2.4975(18) . ?
Bi4 Cl8 2.5379(19) . ?
Bi4 C67 2.788(6) . ?
Bi5 N5 2.159(6) . ?
Bi5 Cl9 2.4806(18) . ?
Bi5 Cl10 2.539(2) . ?
Bi5 C88 2.786(7) . ?
Bi6 N6 2.153(5) . ?
Bi6 Cl11 2.452(2) . ?
Bi6 Cl12 2.513(2) . ?
Bi6 C109 2.787(7) . ?
N1 C4 1.451(8) . ?
N1 Si1 1.738(6) . ?
N2 C25 1.455(8) . ?
N2 Si2 1.753(6) . ?
N3 C46 1.453(8) . ?
N3 Si3 1.745(6) . ?
N4 C67 1.451(8) . ?
N4 Si4 1.762(6) . ?
N5 C88 1.464(8) . ?
N5 Si5 1.758(6) . ?
N6 C109 1.466(8) . ?
N6 Si6 1.732(5) . ?
Si1 C1 1.860(7) . ?
Si1 C2 1.867(8) . ?
Si1 C3 1.874(7) . ?
Si2 C22 1.859(8) . ?
Si2 C23 1.879(7) . ?
Si2 C24 1.884(7) . ?
Si3 C45 1.869(8) . ?
Si3 C43 1.873(7) . ?
Si3 C44 1.878(8) . ?
Si4 C65 1.849(8) . ?
Si4 C66 1.866(7) . ?
Si4 C64 1.875(7) . ?
Si5 C85 1.856(9) . ?
Si5 C86 1.859(8) . ?
Si5 C87 1.875(8) . ?
Si6 C108 1.855(7) . ?
Si6 C107 1.870(7) . ?
Si6 C106 1.871(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 C5 1.419(9) . ?
C4 C9 1.446(10) . ?
C5 C6 1.428(10) . ?
C5 C10 1.533(10) . ?
C6 C7 1.347(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(10) . ?
C7 C14 1.540(10) . ?
C8 C9 1.384(10) . ?
C8 H8 0.9500 . ?
C9 C18 1.557(9) . ?
C10 C11 1.516(10) . ?
C10 C12 1.541(9) . ?
C10 C13 1.558(9) . ?
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 C17 1.521(10) . ?
C14 C16 1.526(12) . ?
C14 C15 1.531(11) . ?
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 C20 1.523(11) . ?
C18 C19 1.535(11) . ?
C18 C21 1.538(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.433(9) . ?
C25 C26 1.439(8) . ?
C26 C27 1.397(9) . ?
C26 C31 1.540(9) . ?
C27 C28 1.377(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(9) . ?
C28 C35 1.518(9) . ?
C29 C30 1.379(9) . ?
C29 H29 0.9500 . ?
C30 C39 1.564(9) . ?
C31 C33 1.503(10) . ?
C31 C32 1.532(9) . ?
C31 C34 1.561(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.527(9) . ?
C35 C36 1.529(10) . ?
C35 C37 1.530(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.518(10) . ?
C39 C42 1.536(10) . ?
C39 C41 1.541(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.423(9) . ?
C46 C51 1.445(9) . ?
C47 C48 1.404(9) . ?
C47 C52 1.562(10) . ?
C48 C49 1.362(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(9) . ?
C49 C56 1.537(10) . ?
C50 C51 1.378(9) . ?
C50 H50 0.9500 . ?
C51 C60 1.563(9) . ?
C52 C53 1.527(10) . ?
C52 C54 1.531(9) . ?
C52 C55 1.542(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C59 1.513(11) . ?
C56 C58 1.515(11) . ?
C56 C57 1.533(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.524(9) . ?
C60 C63 1.532(9) . ?
C60 C61 1.539(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.428(9) . ?
C67 C72 1.445(9) . ?
C68 C69 1.413(9) . ?
C68 C73 1.531(9) . ?
C69 C70 1.385(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.374(10) . ?
C70 C77A 1.542(11) . ?
C70 C77B 1.543(13) . ?
C71 C72 1.390(10) . ?
C71 H71 0.9500 . ?
C72 C81 1.539(10) . ?
C73 C76 1.538(10) . ?
C73 C75 1.542(10) . ?
C73 C74 1.564(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77A C79A 1.536(14) . ?
C77A C80A 1.540(13) . ?
C77A C78A 1.544(13) . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C77B C78B 1.538(15) . ?
C77B C80B 1.541(14) . ?
C77B C79B 1.543(15) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81 C83 1.523(9) . ?
C81 C84 1.529(10) . ?
C81 C82 1.541(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.411(9) . ?
C88 C93 1.450(9) . ?
C89 C90 1.402(9) . ?
C89 C94 1.548(9) . ?
C90 C91 1.368(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.369(9) . ?
C91 C98 1.535(9) . ?
C92 C93 1.404(9) . ?
C92 H92 0.9500 . ?
C93 C102 1.562(9) . ?
C94 C95 1.525(10) . ?
C94 C96 1.527(11) . ?
C94 C97 1.557(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C100 1.507(10) . ?
C98 C101 1.535(10) . ?
C98 C99 1.545(10) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C105 1.522(10) . ?
C102 C104 1.526(10) . ?
C102 C103 1.531(9) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 C110 1.417(10) . ?
C109 C114 1.456(9) . ?
C110 C111 1.406(10) . ?
C110 C115 1.557(10) . ?
C111 C112 1.350(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.369(11) . ?
C112 C19A 1.553(12) . ?
C112 C19B 1.557(13) . ?
C113 C114 1.383(9) . ?
C113 H113 0.9500 . ?
C114 C123 1.556(10) . ?
C115 C116 1.515(10) . ?
C115 C118 1.523(10) . ?
C115 C117 1.536(11) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C19A C22A 1.49(3) . ?
C19A C20A 1.53(2) . ?
C19A C21A 1.57(3) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C19B C22B 1.49(3) . ?
C19B C20B 1.53(2) . ?
C19B C21B 1.58(3) . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C123 C125 1.519(10) . ?
C123 C126 1.533(9) . ?
C123 C124 1.548(9) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 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
N1 Bi1 Cl1 103.46(16) . . ?
N1 Bi1 Cl2 99.24(15) . . ?
Cl1 Bi1 Cl2 90.22(6) . . ?
N1 Bi1 C4 31.4(2) . . ?
Cl1 Bi1 C4 112.53(16) . . ?
Cl2 Bi1 C4 127.37(15) . . ?
N2 Bi2 Cl3 103.63(15) . . ?
N2 Bi2 Cl4 99.85(14) . . ?
Cl3 Bi2 Cl4 89.96(6) . . ?
N2 Bi2 C25 31.24(19) . . ?
Cl3 Bi2 C25 115.53(15) . . ?
Cl4 Bi2 C25 126.23(14) . . ?
N3 Bi3 Cl5 99.50(16) . . ?
N3 Bi3 Cl6 97.54(14) . . ?
Cl5 Bi3 Cl6 91.69(6) . . ?
N3 Bi3 C46 31.01(18) . . ?
Cl5 Bi3 C46 111.97(16) . . ?
Cl6 Bi3 C46 123.61(14) . . ?
N4 Bi4 Cl7 100.16(15) . . ?
N4 Bi4 Cl8 98.61(15) . . ?
Cl7 Bi4 Cl8 92.03(6) . . ?
N4 Bi4 C67 30.88(19) . . ?
Cl7 Bi4 C67 113.67(15) . . ?
Cl8 Bi4 C67 123.54(16) . . ?
N5 Bi5 Cl9 99.24(15) . . ?
N5 Bi5 Cl10 99.77(16) . . ?
Cl9 Bi5 Cl10 91.85(6) . . ?
N5 Bi5 C88 31.28(19) . . ?
Cl9 Bi5 C88 111.99(14) . . ?
Cl10 Bi5 C88 125.68(14) . . ?
N6 Bi6 Cl11 104.20(15) . . ?
N6 Bi6 Cl12 98.62(16) . . ?
Cl11 Bi6 Cl12 90.41(8) . . ?
N6 Bi6 C109 31.31(18) . . ?
Cl11 Bi6 C109 116.11(15) . . ?
Cl12 Bi6 C109 125.01(15) . . ?
C4 N1 Si1 136.3(4) . . ?
C4 N1 Bi1 97.7(4) . . ?
Si1 N1 Bi1 125.7(3) . . ?
C25 N2 Si2 133.8(5) . . ?
C25 N2 Bi2 98.7(4) . . ?
Si2 N2 Bi2 127.5(3) . . ?
C46 N3 Si3 133.5(4) . . ?
C46 N3 Bi3 99.0(4) . . ?
Si3 N3 Bi3 127.4(3) . . ?
C67 N4 Si4 132.3(4) . . ?
C67 N4 Bi4 99.6(4) . . ?
Si4 N4 Bi4 128.0(3) . . ?
C88 N5 Si5 133.3(5) . . ?
C88 N5 Bi5 98.7(4) . . ?
Si5 N5 Bi5 127.9(3) . . ?
C109 N6 Si6 132.1(4) . . ?
C109 N6 Bi6 99.0(4) . . ?
Si6 N6 Bi6 128.8(3) . . ?
N1 Si1 C1 110.8(3) . . ?
N1 Si1 C2 114.9(3) . . ?
C1 Si1 C2 103.4(4) . . ?
N1 Si1 C3 110.0(3) . . ?
C1 Si1 C3 110.6(4) . . ?
C2 Si1 C3 106.9(4) . . ?
N2 Si2 C22 110.2(3) . . ?
N2 Si2 C23 111.0(3) . . ?
C22 Si2 C23 110.8(4) . . ?
N2 Si2 C24 114.5(3) . . ?
C22 Si2 C24 107.5(3) . . ?
C23 Si2 C24 102.6(3) . . ?
N3 Si3 C45 111.6(3) . . ?
N3 Si3 C43 109.8(3) . . ?
C45 Si3 C43 111.8(4) . . ?
N3 Si3 C44 115.5(3) . . ?
C45 Si3 C44 101.4(3) . . ?
C43 Si3 C44 106.5(3) . . ?
N4 Si4 C65 116.1(3) . . ?
N4 Si4 C66 110.6(3) . . ?
C65 Si4 C66 101.8(4) . . ?
N4 Si4 C64 110.0(3) . . ?
C65 Si4 C64 106.7(4) . . ?
C66 Si4 C64 111.4(4) . . ?
N5 Si5 C85 110.1(3) . . ?
N5 Si5 C86 112.1(4) . . ?
C85 Si5 C86 110.9(4) . . ?
N5 Si5 C87 115.6(3) . . ?
C85 Si5 C87 106.2(4) . . ?
C86 Si5 C87 101.7(4) . . ?
N6 Si6 C108 110.3(3) . . ?
N6 Si6 C107 109.0(3) . . ?
C108 Si6 C107 113.0(3) . . ?
N6 Si6 C106 116.0(3) . . ?
C108 Si6 C106 101.8(4) . . ?
C107 Si6 C106 106.7(4) . . ?
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 . . ?
C5 C4 C9 118.6(6) . . ?
C5 C4 N1 120.9(6) . . ?
C9 C4 N1 120.0(6) . . ?
C5 C4 Bi1 110.1(4) . . ?
C9 C4 Bi1 101.1(4) . . ?
N1 C4 Bi1 50.9(3) . . ?
C4 C5 C6 116.9(6) . . ?
C4 C5 C10 130.0(7) . . ?
C6 C5 C10 113.1(6) . . ?
C7 C6 C5 125.0(7) . . ?
C7 C6 H6 117.5 . . ?
C5 C6 H6 117.5 . . ?
C6 C7 C8 116.6(7) . . ?
C6 C7 C14 122.1(7) . . ?
C8 C7 C14 121.2(7) . . ?
C7 C8 C9 124.2(7) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C4 118.2(6) . . ?
C8 C9 C18 117.1(7) . . ?
C4 C9 C18 124.6(7) . . ?
C11 C10 C5 117.6(6) . . ?
C11 C10 C12 107.0(6) . . ?
C5 C10 C12 110.6(6) . . ?
C11 C10 C13 105.9(6) . . ?
C5 C10 C13 106.6(6) . . ?
C12 C10 C13 108.8(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C16 107.0(7) . . ?
C17 C14 C15 109.5(8) . . ?
C16 C14 C15 107.8(7) . . ?
C17 C14 C7 110.7(6) . . ?
C16 C14 C7 112.5(7) . . ?
C15 C14 C7 109.2(6) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 106.5(6) . . ?
C20 C18 C21 111.3(7) . . ?
C19 C18 C21 103.8(6) . . ?
C20 C18 C9 107.3(6) . . ?
C19 C18 C9 112.1(7) . . ?
C21 C18 C9 115.5(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.7(6) . . ?
C30 C25 N2 121.1(5) . . ?
C26 C25 N2 120.1(6) . . ?
C30 C25 Bi2 103.1(4) . . ?
C26 C25 Bi2 106.8(4) . . ?
N2 C25 Bi2 50.1(3) . . ?
C27 C26 C25 117.2(6) . . ?
C27 C26 C31 112.9(6) . . ?
C25 C26 C31 129.9(6) . . ?
C28 C27 C26 125.5(6) . . ?
C28 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
C27 C28 C29 115.6(6) . . ?
C27 C28 C35 120.8(6) . . ?
C29 C28 C35 123.5(6) . . ?
C30 C29 C28 123.6(7) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C25 119.7(6) . . ?
C29 C30 C39 116.6(6) . . ?
C25 C30 C39 123.6(6) . . ?
C33 C31 C32 106.7(6) . . ?
C33 C31 C26 108.1(6) . . ?
C32 C31 C26 118.3(6) . . ?
C33 C31 C34 110.2(6) . . ?
C32 C31 C34 105.2(6) . . ?
C26 C31 C34 108.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C38 112.3(6) . . ?
C28 C35 C36 110.5(6) . . ?
C38 C35 C36 108.5(6) . . ?
C28 C35 C37 109.2(6) . . ?
C38 C35 C37 106.9(6) . . ?
C36 C35 C37 109.4(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 111.2(6) . . ?
C40 C39 C41 104.4(6) . . ?
C42 C39 C41 106.0(6) . . ?
C40 C39 C30 114.7(6) . . ?
C42 C39 C30 107.8(6) . . ?
C41 C39 C30 112.4(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 118.3(6) . . ?
C47 C46 N3 121.5(6) . . ?
C51 C46 N3 119.7(6) . . ?
C47 C46 Bi3 111.6(4) . . ?
C51 C46 Bi3 100.8(4) . . ?
N3 C46 Bi3 50.0(3) . . ?
C48 C47 C46 117.8(7) . . ?
C48 C47 C52 111.9(6) . . ?
C46 C47 C52 130.3(6) . . ?
C49 C48 C47 124.3(7) . . ?
C49 C48 H48 117.8 . . ?
C47 C48 H48 117.8 . . ?
C48 C49 C50 116.8(7) . . ?
C48 C49 C56 124.1(7) . . ?
C50 C49 C56 119.1(7) . . ?
C51 C50 C49 123.6(7) . . ?
C51 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C50 C51 C46 118.6(6) . . ?
C50 C51 C60 117.4(6) . . ?
C46 C51 C60 123.6(6) . . ?
C53 C52 C54 106.4(6) . . ?
C53 C52 C55 106.1(6) . . ?
C54 C52 C55 110.5(6) . . ?
C53 C52 C47 117.7(6) . . ?
C54 C52 C47 109.3(6) . . ?
C55 C52 C47 106.8(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C56 C58 107.9(7) . . ?
C59 C56 C57 109.6(8) . . ?
C58 C56 C57 109.0(7) . . ?
C59 C56 C49 108.7(7) . . ?
C58 C56 C49 111.9(7) . . ?
C57 C56 C49 109.7(6) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C63 111.8(5) . . ?
C62 C60 C61 106.0(6) . . ?
C63 C60 C61 104.9(6) . . ?
C62 C60 C51 106.7(6) . . ?
C63 C60 C51 115.8(5) . . ?
C61 C60 C51 111.2(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si4 C64 H64A 109.5 . . ?
Si4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si4 C65 H65A 109.5 . . ?
Si4 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si4 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 119.5(6) . . ?
C68 C67 N4 120.6(6) . . ?
C72 C67 N4 119.0(6) . . ?
C68 C67 Bi4 108.0(4) . . ?
C72 C67 Bi4 102.4(4) . . ?
N4 C67 Bi4 49.6(3) . . ?
C69 C68 C67 117.1(6) . . ?
C69 C68 C73 113.0(6) . . ?
C67 C68 C73 129.8(6) . . ?
C70 C69 C68 123.5(7) . . ?
C70 C69 H69 118.2 . . ?
C68 C69 H69 118.2 . . ?
C71 C70 C69 117.7(7) . . ?
C71 C70 C77A 117.8(8) . . ?
C69 C70 C77A 124.4(8) . . ?
C71 C70 C77B 122.5(11) . . ?
C69 C70 C77B 119.2(11) . . ?
C70 C71 C72 123.6(7) . . ?
C70 C71 H71 118.2 . . ?
C72 C71 H71 118.2 . . ?
C71 C72 C67 117.9(7) . . ?
C71 C72 C81 117.0(6) . . ?
C67 C72 C81 124.8(6) . . ?
C68 C73 C76 118.5(6) . . ?
C68 C73 C75 110.7(6) . . ?
C76 C73 C75 106.4(6) . . ?
C68 C73 C74 106.6(6) . . ?
C76 C73 C74 105.7(6) . . ?
C75 C73 C74 108.5(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79A C77A C80A 107.5(10) . . ?
C79A C77A C70 111.1(10) . . ?
C80A C77A C70 110.4(10) . . ?
C79A C77A C78A 108.3(9) . . ?
C80A C77A C78A 108.7(9) . . ?
C70 C77A C78A 110.8(10) . . ?
C77A C79A H79A 109.5 . . ?
C77A C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C77A C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77A C80A H80A 109.5 . . ?
C77A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C77A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C78B C77B C80B 107.1(14) . . ?
C78B C77B C79B 108.2(13) . . ?
C80B C77B C79B 109.1(13) . . ?
C78B C77B C70 116.6(18) . . ?
C80B C77B C70 107(2) . . ?
C79B C77B C70 108.3(19) . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C77B C79B H79D 109.5 . . ?
C77B C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C77B C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C77B C80B H80D 109.5 . . ?
C77B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C77B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C83 C81 C84 111.4(6) . . ?
C83 C81 C72 115.2(6) . . ?
C84 C81 C72 106.0(6) . . ?
C83 C81 C82 105.6(6) . . ?
C84 C81 C82 106.0(6) . . ?
C72 C81 C82 112.4(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si5 C85 H85A 109.5 . . ?
Si5 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
Si5 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si5 C86 H86A 109.5 . . ?
Si5 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
Si5 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si5 C87 H87A 109.5 . . ?
Si5 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
Si5 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 119.3(6) . . ?
C89 C88 N5 121.8(6) . . ?
C93 C88 N5 117.8(6) . . ?
C89 C88 Bi5 108.6(5) . . ?
C93 C88 Bi5 100.5(4) . . ?
N5 C88 Bi5 50.0(3) . . ?
C90 C89 C88 117.7(6) . . ?
C90 C89 C94 112.6(6) . . ?
C88 C89 C94 129.7(6) . . ?
C91 C90 C89 124.5(7) . . ?
C91 C90 H90 117.7 . . ?
C89 C90 H90 117.7 . . ?
C90 C91 C92 116.7(6) . . ?
C90 C91 C98 123.3(6) . . ?
C92 C91 C98 120.0(6) . . ?
C91 C92 C93 124.3(6) . . ?
C91 C92 H92 117.9 . . ?
C93 C92 H92 117.9 . . ?
C92 C93 C88 116.9(6) . . ?
C92 C93 C102 117.3(6) . . ?
C88 C93 C102 125.7(6) . . ?
C95 C94 C96 105.6(7) . . ?
C95 C94 C89 117.9(6) . . ?
C96 C94 C89 110.4(6) . . ?
C95 C94 C97 106.4(6) . . ?
C96 C94 C97 109.8(6) . . ?
C89 C94 C97 106.6(6) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C100 C98 C91 109.8(6) . . ?
C100 C98 C101 109.3(7) . . ?
C91 C98 C101 111.1(6) . . ?
C100 C98 C99 110.1(6) . . ?
C91 C98 C99 109.0(6) . . ?
C101 C98 C99 107.5(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C105 C102 C104 112.2(6) . . ?
C105 C102 C103 106.2(6) . . ?
C104 C102 C103 104.6(6) . . ?
C105 C102 C93 107.6(6) . . ?
C104 C102 C93 113.5(6) . . ?
C103 C102 C93 112.6(6) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C102 C105 H10M 109.5 . . ?
C102 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C102 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
Si6 C106 H10P 109.5 . . ?
Si6 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
Si6 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
Si6 C107 H10S 109.5 . . ?
Si6 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
Si6 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
Si6 C108 H10V 109.5 . . ?
Si6 C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
Si6 C108 H10X 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
C110 C109 C114 119.0(6) . . ?
C110 C109 N6 121.6(6) . . ?
C114 C109 N6 119.0(6) . . ?
C110 C109 Bi6 111.2(5) . . ?
C114 C109 Bi6 101.6(4) . . ?
N6 C109 Bi6 49.7(3) . . ?
C111 C110 C109 117.2(7) . . ?
C111 C110 C115 113.0(7) . . ?
C109 C110 C115 129.8(6) . . ?
C112 C111 C110 125.1(8) . . ?
C112 C111 H111 117.4 . . ?
C110 C111 H111 117.4 . . ?
C111 C112 C113 116.8(7) . . ?
C111 C112 C19A 125.5(11) . . ?
C113 C112 C19A 117.6(11) . . ?
C111 C112 C19B 117.3(13) . . ?
C113 C112 C19B 125.1(14) . . ?
C112 C113 C114 124.6(7) . . ?
C112 C113 H113 117.7 . . ?
C114 C113 H113 117.7 . . ?
C113 C114 C109 117.2(7) . . ?
C113 C114 C123 116.9(6) . . ?
C109 C114 C123 125.6(6) . . ?
C116 C115 C118 107.7(7) . . ?
C116 C115 C117 109.7(8) . . ?
C118 C115 C117 105.4(6) . . ?
C116 C115 C110 109.1(6) . . ?
C118 C115 C110 117.0(6) . . ?
C117 C115 C110 107.7(6) . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C117 H11G 109.5 . . ?
C115 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C115 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C115 C118 H11J 109.5 . . ?
C115 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C115 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C22A C19A C20A 111.1(15) . . ?
C22A C19A C112 110.5(14) . . ?
C20A C19A C112 113.0(12) . . ?
C22A C19A C21A 107.6(12) . . ?
C20A C19A C21A 109.7(16) . . ?
C112 C19A C21A 104.6(12) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C22B C19B C20B 111.4(18) . . ?
C22B C19B C112 108.6(18) . . ?
C20B C19B C112 115.4(15) . . ?
C22B C19B C21B 106.4(14) . . ?
C20B C19B C21B 109.2(18) . . ?
C112 C19B C21B 105.4(18) . . ?
C19B C20B H20G 109.5 . . ?
C19B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C19B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C19B C21B H21G 109.5 . . ?
C19B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C19B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C19B C22B H22G 109.5 . . ?
C19B C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C19B C22B H22I 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C125 C123 C126 111.0(6) . . ?
C125 C123 C124 103.5(6) . . ?
C126 C123 C124 107.6(6) . . ?
C125 C123 C114 116.7(6) . . ?
C126 C123 C114 107.4(6) . . ?
C124 C123 C114 110.3(6) . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C123 C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C123 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C123 C126 H12J 109.5 . . ?
C123 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C123 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 Si1 C1 135.8(7) . . . . ?
Bi1 N1 Si1 C1 -51.8(5) . . . . ?
C4 N1 Si1 C2 -107.4(7) . . . . ?
Bi1 N1 Si1 C2 65.0(5) . . . . ?
C4 N1 Si1 C3 13.2(8) . . . . ?
Bi1 N1 Si1 C3 -174.4(4) . . . . ?
C25 N2 Si2 C22 14.8(7) . . . . ?
Bi2 N2 Si2 C22 -169.0(3) . . . . ?
C25 N2 Si2 C23 137.9(6) . . . . ?
Bi2 N2 Si2 C23 -45.8(4) . . . . ?
C25 N2 Si2 C24 -106.5(6) . . . . ?
Bi2 N2 Si2 C24 69.8(5) . . . . ?
C46 N3 Si3 C45 138.3(7) . . . . ?
Bi3 N3 Si3 C45 -46.5(5) . . . . ?
C46 N3 Si3 C43 13.7(8) . . . . ?
Bi3 N3 Si3 C43 -171.1(4) . . . . ?
C46 N3 Si3 C44 -106.6(7) . . . . ?
Bi3 N3 Si3 C44 68.6(5) . . . . ?
C67 N4 Si4 C65 -106.3(7) . . . . ?
Bi4 N4 Si4 C65 68.8(5) . . . . ?
C67 N4 Si4 C66 138.3(6) . . . . ?
Bi4 N4 Si4 C66 -46.6(5) . . . . ?
C67 N4 Si4 C64 14.9(7) . . . . ?
Bi4 N4 Si4 C64 -170.0(4) . . . . ?
C88 N5 Si5 C85 9.7(7) . . . . ?
Bi5 N5 Si5 C85 -174.5(4) . . . . ?
C88 N5 Si5 C86 133.6(6) . . . . ?
Bi5 N5 Si5 C86 -50.6(5) . . . . ?
C88 N5 Si5 C87 -110.5(7) . . . . ?
Bi5 N5 Si5 C87 65.3(5) . . . . ?
C109 N6 Si6 C108 138.7(6) . . . . ?
Bi6 N6 Si6 C108 -46.4(5) . . . . ?
C109 N6 Si6 C107 14.1(7) . . . . ?
Bi6 N6 Si6 C107 -171.0(4) . . . . ?
C109 N6 Si6 C106 -106.3(7) . . . . ?
Bi6 N6 Si6 C106 68.6(5) . . . . ?
Si1 N1 C4 C5 -94.5(8) . . . . ?
Bi1 N1 C4 C5 91.7(6) . . . . ?
Si1 N1 C4 C9 94.2(8) . . . . ?
Bi1 N1 C4 C9 -79.6(6) . . . . ?
Si1 N1 C4 Bi1 173.8(8) . . . . ?
C9 C4 C5 C6 6.0(9) . . . . ?
N1 C4 C5 C6 -165.4(6) . . . . ?
Bi1 C4 C5 C6 -109.7(5) . . . . ?
C9 C4 C5 C10 -172.8(6) . . . . ?
N1 C4 C5 C10 15.8(10) . . . . ?
Bi1 C4 C5 C10 71.5(7) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C10 C5 C6 C7 178.2(6) . . . . ?
C5 C6 C7 C8 -2.4(10) . . . . ?
C5 C6 C7 C14 176.3(6) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C14 C7 C8 C9 -178.6(6) . . . . ?
C7 C8 C9 C4 5.1(10) . . . . ?
C7 C8 C9 C18 -171.5(6) . . . . ?
C5 C4 C9 C8 -8.1(9) . . . . ?
N1 C4 C9 C8 163.4(6) . . . . ?
Bi1 C4 C9 C8 112.3(6) . . . . ?
C5 C4 C9 C18 168.2(6) . . . . ?
N1 C4 C9 C18 -20.3(10) . . . . ?
Bi1 C4 C9 C18 -71.4(7) . . . . ?
C4 C5 C10 C11 0.1(10) . . . . ?
C6 C5 C10 C11 -178.7(6) . . . . ?
C4 C5 C10 C12 -123.3(8) . . . . ?
C6 C5 C10 C12 58.0(7) . . . . ?
C4 C5 C10 C13 118.6(7) . . . . ?
C6 C5 C10 C13 -60.2(7) . . . . ?
C6 C7 C14 C17 138.9(8) . . . . ?
C8 C7 C14 C17 -42.5(10) . . . . ?
C6 C7 C14 C16 19.2(10) . . . . ?
C8 C7 C14 C16 -162.2(7) . . . . ?
C6 C7 C14 C15 -100.5(9) . . . . ?
C8 C7 C14 C15 78.2(9) . . . . ?
C8 C9 C18 C20 112.6(7) . . . . ?
C4 C9 C18 C20 -63.7(8) . . . . ?
C8 C9 C18 C19 -3.9(9) . . . . ?
C4 C9 C18 C19 179.7(6) . . . . ?
C8 C9 C18 C21 -122.6(7) . . . . ?
C4 C9 C18 C21 61.1(9) . . . . ?
Si2 N2 C25 C30 96.3(7) . . . . ?
Bi2 N2 C25 C30 -80.7(6) . . . . ?
Si2 N2 C25 C26 -95.8(7) . . . . ?
Bi2 N2 C25 C26 87.2(6) . . . . ?
Si2 N2 C25 Bi2 177.0(7) . . . . ?
C30 C25 C26 C27 4.9(9) . . . . ?
N2 C25 C26 C27 -163.4(6) . . . . ?
Bi2 C25 C26 C27 -110.3(6) . . . . ?
C30 C25 C26 C31 -174.5(7) . . . . ?
N2 C25 C26 C31 17.2(10) . . . . ?
Bi2 C25 C26 C31 70.3(8) . . . . ?
C25 C26 C27 C28 3.0(11) . . . . ?
C31 C26 C27 C28 -177.5(7) . . . . ?
C26 C27 C28 C29 -7.5(11) . . . . ?
C26 C27 C28 C35 176.3(7) . . . . ?
C27 C28 C29 C30 4.1(11) . . . . ?
C35 C28 C29 C30 -179.9(7) . . . . ?
C28 C29 C30 C25 3.5(11) . . . . ?
C28 C29 C30 C39 -173.9(6) . . . . ?
C26 C25 C30 C29 -8.0(10) . . . . ?
N2 C25 C30 C29 160.2(7) . . . . ?
Bi2 C25 C30 C29 109.2(6) . . . . ?
C26 C25 C30 C39 169.2(6) . . . . ?
N2 C25 C30 C39 -22.6(10) . . . . ?
Bi2 C25 C30 C39 -73.5(7) . . . . ?
C27 C26 C31 C33 -59.0(8) . . . . ?
C25 C26 C31 C33 120.4(8) . . . . ?
C27 C26 C31 C32 179.7(7) . . . . ?
C25 C26 C31 C32 -0.9(11) . . . . ?
C27 C26 C31 C34 60.3(8) . . . . ?
C25 C26 C31 C34 -120.3(8) . . . . ?
C27 C28 C35 C38 -171.5(7) . . . . ?
C29 C28 C35 C38 12.6(10) . . . . ?
C27 C28 C35 C36 67.1(9) . . . . ?
C29 C28 C35 C36 -108.7(8) . . . . ?
C27 C28 C35 C37 -53.2(9) . . . . ?
C29 C28 C35 C37 131.0(7) . . . . ?
C29 C30 C39 C40 -121.9(7) . . . . ?
C25 C30 C39 C40 60.8(9) . . . . ?
C29 C30 C39 C42 113.6(7) . . . . ?
C25 C30 C39 C42 -63.7(8) . . . . ?
C29 C30 C39 C41 -2.8(9) . . . . ?
C25 C30 C39 C41 179.9(7) . . . . ?
Si3 N3 C46 C47 -91.0(8) . . . . ?
Bi3 N3 C46 C47 92.9(6) . . . . ?
Si3 N3 C46 C51 97.6(8) . . . . ?
Bi3 N3 C46 C51 -78.6(6) . . . . ?
Si3 N3 C46 Bi3 176.1(8) . . . . ?
C51 C46 C47 C48 5.8(9) . . . . ?
N3 C46 C47 C48 -165.8(6) . . . . ?
Bi3 C46 C47 C48 -110.4(6) . . . . ?
C51 C46 C47 C52 -174.2(6) . . . . ?
N3 C46 C47 C52 14.2(10) . . . . ?
Bi3 C46 C47 C52 69.6(8) . . . . ?
C46 C47 C48 C49 1.1(10) . . . . ?
C52 C47 C48 C49 -178.9(6) . . . . ?
C47 C48 C49 C50 -5.3(10) . . . . ?
C47 C48 C49 C56 175.9(7) . . . . ?
C48 C49 C50 C51 2.5(10) . . . . ?
C56 C49 C50 C51 -178.7(7) . . . . ?
C49 C50 C51 C46 4.3(10) . . . . ?
C49 C50 C51 C60 -168.7(6) . . . . ?
C47 C46 C51 C50 -8.3(9) . . . . ?
N3 C46 C51 C50 163.4(6) . . . . ?
Bi3 C46 C51 C50 113.5(6) . . . . ?
C47 C46 C51 C60 164.2(6) . . . . ?
N3 C46 C51 C60 -24.1(9) . . . . ?
Bi3 C46 C51 C60 -74.0(6) . . . . ?
C48 C47 C52 C53 -179.9(6) . . . . ?
C46 C47 C52 C53 0.0(11) . . . . ?
C48 C47 C52 C54 58.7(7) . . . . ?
C46 C47 C52 C54 -121.4(7) . . . . ?
C48 C47 C52 C55 -60.9(7) . . . . ?
C46 C47 C52 C55 119.1(8) . . . . ?
C48 C49 C56 C59 118.4(8) . . . . ?
C50 C49 C56 C59 -60.4(10) . . . . ?
C48 C49 C56 C58 -0.7(11) . . . . ?
C50 C49 C56 C58 -179.5(7) . . . . ?
C48 C49 C56 C57 -121.9(8) . . . . ?
C50 C49 C56 C57 59.4(9) . . . . ?
C50 C51 C60 C62 108.7(7) . . . . ?
C46 C51 C60 C62 -63.8(8) . . . . ?
C50 C51 C60 C63 -126.1(7) . . . . ?
C46 C51 C60 C63 61.3(9) . . . . ?
C50 C51 C60 C61 -6.5(9) . . . . ?
C46 C51 C60 C61 -179.0(6) . . . . ?
Si4 N4 C67 C68 -95.8(8) . . . . ?
Bi4 N4 C67 C68 88.1(6) . . . . ?
Si4 N4 C67 C72 94.7(7) . . . . ?
Bi4 N4 C67 C72 -81.4(6) . . . . ?
Si4 N4 C67 Bi4 176.1(7) . . . . ?
C72 C67 C68 C69 6.7(9) . . . . ?
N4 C67 C68 C69 -162.7(6) . . . . ?
Bi4 C67 C68 C69 -109.6(6) . . . . ?
C72 C67 C68 C73 -174.0(6) . . . . ?
N4 C67 C68 C73 16.5(11) . . . . ?
Bi4 C67 C68 C73 69.6(8) . . . . ?
C67 C68 C69 C70 0.1(10) . . . . ?
C73 C68 C69 C70 -179.3(7) . . . . ?
C68 C69 C70 C71 -4.7(11) . . . . ?
C68 C69 C70 C77A 180.0(9) . . . . ?
C68 C69 C70 C77B 166.8(13) . . . . ?
C69 C70 C71 C72 2.4(11) . . . . ?
C77A C70 C71 C72 178.0(8) . . . . ?
C77B C70 C71 C72 -168.8(13) . . . . ?
C70 C71 C72 C67 4.3(10) . . . . ?
C70 C71 C72 C81 -169.9(7) . . . . ?
C68 C67 C72 C71 -8.9(9) . . . . ?
N4 C67 C72 C71 160.8(6) . . . . ?
Bi4 C67 C72 C71 110.3(6) . . . . ?
C68 C67 C72 C81 164.8(6) . . . . ?
N4 C67 C72 C81 -25.6(9) . . . . ?
Bi4 C67 C72 C81 -76.0(7) . . . . ?
C69 C68 C73 C76 -176.4(6) . . . . ?
C67 C68 C73 C76 4.3(11) . . . . ?
C69 C68 C73 C75 60.2(8) . . . . ?
C67 C68 C73 C75 -119.1(8) . . . . ?
C69 C68 C73 C74 -57.5(8) . . . . ?
C67 C68 C73 C74 123.2(8) . . . . ?
C71 C70 C77A C79A -173.0(9) . . . . ?
C69 C70 C77A C79A 2.3(14) . . . . ?
C77B C70 C77A C79A 71(6) . . . . ?
C71 C70 C77A C80A 67.8(12) . . . . ?
C69 C70 C77A C80A -116.8(11) . . . . ?
C77B C70 C77A C80A -48(6) . . . . ?
C71 C70 C77A C78A -52.6(13) . . . . ?
C69 C70 C77A C78A 122.7(11) . . . . ?
C77B C70 C77A C78A -168(6) . . . . ?
C71 C70 C77B C78B 159.6(17) . . . . ?
C69 C70 C77B C78B -12(2) . . . . ?
C77A C70 C77B C78B -130(7) . . . . ?
C71 C70 C77B C80B 39(2) . . . . ?
C69 C70 C77B C80B -131.6(17) . . . . ?
C77A C70 C77B C80B 110(6) . . . . ?
C71 C70 C77B C79B -78.2(18) . . . . ?
C69 C70 C77B C79B 110.7(17) . . . . ?
C77A C70 C77B C79B -7(5) . . . . ?
C71 C72 C81 C83 -123.8(7) . . . . ?
C67 C72 C81 C83 62.5(9) . . . . ?
C71 C72 C81 C84 112.5(7) . . . . ?
C67 C72 C81 C84 -61.2(8) . . . . ?
C71 C72 C81 C82 -2.8(9) . . . . ?
C67 C72 C81 C82 -176.5(6) . . . . ?
Si5 N5 C88 C89 -95.2(8) . . . . ?
Bi5 N5 C88 C89 88.2(7) . . . . ?
Si5 N5 C88 C93 96.6(8) . . . . ?
Bi5 N5 C88 C93 -80.0(6) . . . . ?
Si5 N5 C88 Bi5 176.7(7) . . . . ?
C93 C88 C89 C90 7.3(10) . . . . ?
N5 C88 C89 C90 -160.7(7) . . . . ?
Bi5 C88 C89 C90 -106.9(6) . . . . ?
C93 C88 C89 C94 -172.0(7) . . . . ?
N5 C88 C89 C94 20.0(12) . . . . ?
Bi5 C88 C89 C94 73.8(8) . . . . ?
C88 C89 C90 C91 -0.3(11) . . . . ?
C94 C89 C90 C91 179.1(7) . . . . ?
C89 C90 C91 C92 -5.2(11) . . . . ?
C89 C90 C91 C98 175.8(7) . . . . ?
C90 C91 C92 C93 3.7(11) . . . . ?
C98 C91 C92 C93 -177.3(7) . . . . ?
C91 C92 C93 C88 3.0(11) . . . . ?
C91 C92 C93 C102 -172.3(7) . . . . ?
C89 C88 C93 C92 -8.6(10) . . . . ?
N5 C88 C93 C92 159.9(7) . . . . ?
Bi5 C88 C93 C92 109.8(6) . . . . ?
C89 C88 C93 C102 166.3(7) . . . . ?
N5 C88 C93 C102 -25.1(10) . . . . ?
Bi5 C88 C93 C102 -75.3(7) . . . . ?
C90 C89 C94 C95 -178.4(7) . . . . ?
C88 C89 C94 C95 1.0(12) . . . . ?
C90 C89 C94 C96 60.2(9) . . . . ?
C88 C89 C94 C96 -120.4(8) . . . . ?
C90 C89 C94 C97 -58.9(8) . . . . ?
C88 C89 C94 C97 120.4(8) . . . . ?
C90 C91 C98 C100 112.2(8) . . . . ?
C92 C91 C98 C100 -66.8(9) . . . . ?
C90 C91 C98 C101 -8.8(10) . . . . ?
C92 C91 C98 C101 172.3(7) . . . . ?
C90 C91 C98 C99 -127.2(7) . . . . ?
C92 C91 C98 C99 53.9(9) . . . . ?
C92 C93 C102 C105 115.1(7) . . . . ?
C88 C93 C102 C105 -59.8(9) . . . . ?
C92 C93 C102 C104 -120.2(7) . . . . ?
C88 C93 C102 C104 64.9(9) . . . . ?
C92 C93 C102 C103 -1.6(10) . . . . ?
C88 C93 C102 C103 -176.6(7) . . . . ?
Si6 N6 C109 C110 -92.0(8) . . . . ?
Bi6 N6 C109 C110 92.0(6) . . . . ?
Si6 N6 C109 C114 95.7(7) . . . . ?
Bi6 N6 C109 C114 -80.3(6) . . . . ?
Si6 N6 C109 Bi6 176.0(7) . . . . ?
C114 C109 C110 C111 2.5(9) . . . . ?
N6 C109 C110 C111 -169.9(6) . . . . ?
Bi6 C109 C110 C111 -115.0(6) . . . . ?
C114 C109 C110 C115 -177.5(7) . . . . ?
N6 C109 C110 C115 10.2(11) . . . . ?
Bi6 C109 C110 C115 65.1(8) . . . . ?
C109 C110 C111 C112 0.2(11) . . . . ?
C115 C110 C111 C112 -179.8(7) . . . . ?
C110 C111 C112 C113 -1.1(12) . . . . ?
C110 C111 C112 C19A -178.7(11) . . . . ?
C110 C111 C112 C19B 168.8(13) . . . . ?
C111 C112 C113 C114 -0.9(12) . . . . ?
C19A C112 C113 C114 176.9(10) . . . . ?
C19B C112 C113 C114 -170.0(13) . . . . ?
C112 C113 C114 C109 3.5(11) . . . . ?
C112 C113 C114 C123 -170.6(7) . . . . ?
C110 C109 C114 C113 -4.2(9) . . . . ?
N6 C109 C114 C113 168.3(6) . . . . ?
Bi6 C109 C114 C113 118.2(6) . . . . ?
C110 C109 C114 C123 169.3(6) . . . . ?
N6 C109 C114 C123 -18.2(10) . . . . ?
Bi6 C109 C114 C123 -68.3(7) . . . . ?
C111 C110 C115 C116 60.7(9) . . . . ?
C109 C110 C115 C116 -119.3(9) . . . . ?
C111 C110 C115 C118 -176.7(7) . . . . ?
C109 C110 C115 C118 3.2(11) . . . . ?
C111 C110 C115 C117 -58.3(8) . . . . ?
C109 C110 C115 C117 121.6(8) . . . . ?
C111 C112 C19A C22A 1(2) . . . . ?
C113 C112 C19A C22A -177.0(12) . . . . ?
C19B C112 C19A C22A 56(8) . . . . ?
C111 C112 C19A C20A 125.7(15) . . . . ?
C113 C112 C19A C20A -52(2) . . . . ?
C19B C112 C19A C20A -179(100) . . . . ?
C111 C112 C19A C21A -115.0(15) . . . . ?
C113 C112 C19A C21A 67.4(14) . . . . ?
C19B C112 C19A C21A -60(8) . . . . ?
C111 C112 C19B C22B -179.4(14) . . . . ?
C113 C112 C19B C22B -10(2) . . . . ?
C19A C112 C19B C22B 50(8) . . . . ?
C111 C112 C19B C20B -54(3) . . . . ?
C113 C112 C19B C20B 115(2) . . . . ?
C19A C112 C19B C20B 175(11) . . . . ?
C111 C112 C19B C21B 66.9(18) . . . . ?
C113 C112 C19B C21B -124.0(17) . . . . ?
C19A C112 C19B C21B -64(8) . . . . ?
C113 C114 C123 C125 -133.1(7) . . . . ?
C109 C114 C123 C125 53.4(9) . . . . ?
C113 C114 C123 C126 101.6(7) . . . . ?
C109 C114 C123 C126 -71.9(8) . . . . ?
C113 C114 C123 C124 -15.4(9) . . . . ?
C109 C114 C123 C124 171.1(7) . . . . ?

_refine_diff_density_max         4.029
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.236

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mt_av667c
_database_code_depnum_ccdc_archive 'CCDC 1447910'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H52 Bi Cl N2 Si2'
_chemical_formula_sum            'C30 H52 Bi Cl N2 Si2'
_chemical_formula_weight         741.34

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'
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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.6699(4)
_cell_length_b                   16.0308(5)
_cell_length_c                   36.1902(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.8730(10)
_cell_angle_gamma                90
_cell_volume                     6769.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9332
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.790
_exptl_crystal_size_min          0.750
_exptl_absorpt_coefficient_mu    5.379
_shelx_estimated_absorpt_T_min   0.088
_shelx_estimated_absorpt_T_max   0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118191
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24366
_reflns_number_gt                16320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24366
_refine_ls_number_parameters     701
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.29474(19) 0.69833(16) 0.29884(6) 0.0151(6) Uani 1 1 d . . . . .
N2 N 0.0188(2) 0.70714(16) 0.33804(6) 0.0164(6) Uani 1 1 d . . . . .
Si1 Si 0.40643(7) 0.62505(6) 0.29508(2) 0.0181(2) Uani 1 1 d . . . . .
Si2 Si -0.06241(7) 0.62673(6) 0.31831(3) 0.0208(2) Uani 1 1 d . . . . .
Cl1 Cl 0.23043(7) 0.58110(5) 0.37510(2) 0.02369(19) Uani 1 1 d . . . . .
Bi1 Bi 0.19935(2) 0.72260(2) 0.34878(2) 0.01504(3) Uani 1 1 d . . . . .
C1 C 0.3027(2) 0.77491(19) 0.27788(8) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.2449(3) 0.7811(2) 0.24313(9) 0.0235(8) Uani 1 1 d D . . . .
C3 C 0.2549(3) 0.8538(2) 0.22290(9) 0.0278(8) Uani 1 1 d . . . . .
H3 H 0.2155 0.8580 0.1998 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3197(3) 0.9202(2) 0.23501(9) 0.0303(9) Uani 1 1 d . . . . .
H4 H 0.3256 0.9693 0.2204 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3760(3) 0.9145(2) 0.26863(9) 0.0261(8) Uani 1 1 d . . . . .
H5 H 0.4205 0.9604 0.2771 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3693(2) 0.8433(2) 0.29046(8) 0.0172(7) Uani 1 1 d . . . . .
C7A C 0.1895(10) 0.7038(6) 0.2246(3) 0.0227(7) Uani 0.50(3) 1 d D . P A 1
H7A H 0.1979 0.6556 0.2420 0.027 Uiso 0.50(3) 1 calc R U P A 1
C8A C 0.0607(10) 0.7206(12) 0.2186(5) 0.036(4) Uani 0.50(3) 1 d D . P A 1
H8A H 0.0257 0.7339 0.2424 0.054 Uiso 0.50(3) 1 calc R U P A 1
H8B H 0.0239 0.6708 0.2081 0.054 Uiso 0.50(3) 1 calc R U P A 1
H8C H 0.0504 0.7677 0.2016 0.054 Uiso 0.50(3) 1 calc R U P A 1
C9A C 0.2393(11) 0.6785(9) 0.1877(4) 0.036(3) Uani 0.50(3) 1 d D . P A 1
H9A H 0.3227 0.6727 0.1903 0.055 Uiso 0.50(3) 1 calc R U P A 1
H9B H 0.2214 0.7213 0.1692 0.055 Uiso 0.50(3) 1 calc R U P A 1
H9C H 0.2061 0.6251 0.1798 0.055 Uiso 0.50(3) 1 calc R U P A 1
C7B C 0.1590(12) 0.7160(7) 0.2302(3) 0.030(3) Uani 0.50(3) 1 d D . P A 2
H7B H 0.1347 0.6831 0.2522 0.036 Uiso 0.50(3) 1 calc R U P A 2
C8B C 0.0513(10) 0.7524(14) 0.2115(5) 0.047(5) Uani 0.50(3) 1 d D . P A 2
H8D H 0.0717 0.7773 0.1877 0.070 Uiso 0.50(3) 1 calc R U P A 2
H8E H 0.0183 0.7953 0.2274 0.070 Uiso 0.50(3) 1 calc R U P A 2
H8F H -0.0050 0.7079 0.2073 0.070 Uiso 0.50(3) 1 calc R U P A 2
C9B C 0.2181(13) 0.6575(7) 0.2039(6) 0.051(5) Uani 0.50(3) 1 d D . P A 2
H9D H 0.2475 0.6892 0.1829 0.076 Uiso 0.50(3) 1 calc R U P A 2
H9E H 0.1633 0.6156 0.1949 0.076 Uiso 0.50(3) 1 calc R U P A 2
H9F H 0.2819 0.6296 0.2168 0.076 Uiso 0.50(3) 1 calc R U P A 2
C10 C 0.4006(3) 0.9105(2) 0.35321(9) 0.0320(9) Uani 1 1 d . . . . .
H10A H 0.4132 0.9654 0.3420 0.048 Uiso 1 1 calc R U . . .
H10B H 0.4453 0.9062 0.3763 0.048 Uiso 1 1 calc R U . . .
H10C H 0.3191 0.9036 0.3585 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4385(2) 0.8425(2) 0.32654(9) 0.0227(7) Uani 1 1 d . . . . .
H11 H 0.4249 0.7875 0.3388 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5679(3) 0.8500(2) 0.31984(10) 0.0397(10) Uani 1 1 d . . . . .
H12A H 0.5912 0.8078 0.3018 0.060 Uiso 1 1 calc R U . . .
H12B H 0.6100 0.8412 0.3432 0.060 Uiso 1 1 calc R U . . .
H12C H 0.5851 0.9057 0.3103 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4956(3) 0.6550(2) 0.25469(8) 0.0284(9) Uani 1 1 d . . . . .
H13A H 0.4482 0.6537 0.2321 0.043 Uiso 1 1 calc R U . . .
H13B H 0.5592 0.6155 0.2524 0.043 Uiso 1 1 calc R U . . .
H13C H 0.5260 0.7114 0.2584 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5053(3) 0.6210(2) 0.33632(8) 0.0240(8) Uani 1 1 d . . . . .
H14A H 0.5463 0.6741 0.3387 0.036 Uiso 1 1 calc R U . . .
H14B H 0.5606 0.5756 0.3332 0.036 Uiso 1 1 calc R U . . .
H14C H 0.4607 0.6111 0.3586 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3506(3) 0.5179(2) 0.28729(9) 0.0263(8) Uani 1 1 d . . . . .
H15A H 0.3105 0.4990 0.3094 0.039 Uiso 1 1 calc R U . . .
H15B H 0.4146 0.4801 0.2823 0.039 Uiso 1 1 calc R U . . .
H15C H 0.2974 0.5180 0.2661 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0409(2) 0.77066(19) 0.35879(8) 0.0168(7) Uani 1 1 d . . . . .
C17 C -0.0777(2) 0.8442(2) 0.34065(8) 0.0190(7) Uani 1 1 d . . . . .
C18 C -0.1412(3) 0.9026(2) 0.36024(9) 0.0241(8) Uani 1 1 d . . . . .
H18 H -0.1680 0.9516 0.3481 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1657(3) 0.8905(2) 0.39693(9) 0.0298(9) Uani 1 1 d . . . . .
H19 H -0.2097 0.9304 0.4099 0.036 Uiso 1 1 calc R U . . .
C20 C -0.1259(3) 0.8199(2) 0.41465(9) 0.0307(9) Uani 1 1 d . . . . .
H20 H -0.1427 0.8124 0.4400 0.037 Uiso 1 1 calc R U . . .
C21 C -0.0624(3) 0.7597(2) 0.39685(9) 0.0236(8) Uani 1 1 d . . . . .
C22 C -0.0434(2) 0.8632(2) 0.30126(8) 0.0193(7) Uani 1 1 d . . . . .
H22 H -0.0152 0.8103 0.2899 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0551(3) 0.9261(2) 0.30154(9) 0.0306(9) Uani 1 1 d . . . . .
H23A H 0.0284 0.9794 0.3115 0.046 Uiso 1 1 calc R U . . .
H23B H 0.0818 0.9344 0.2763 0.046 Uiso 1 1 calc R U . . .
H23C H 0.1183 0.9048 0.3170 0.046 Uiso 1 1 calc R U . . .
C24 C -0.1421(3) 0.8962(2) 0.27722(9) 0.0286(9) Uani 1 1 d . . . . .
H24A H -0.2061 0.8567 0.2777 0.043 Uiso 1 1 calc R U . . .
H24B H -0.1162 0.9029 0.2518 0.043 Uiso 1 1 calc R U . . .
H24C H -0.1673 0.9503 0.2868 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0151(3) 0.6870(2) 0.41933(9) 0.0347(10) Uani 1 1 d . . . . .
H25 H 0.0172 0.6453 0.4018 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0826(3) 0.7172(3) 0.44490(10) 0.0526(13) Uani 1 1 d . . . . .
H26A H 0.1423 0.7434 0.4301 0.079 Uiso 1 1 calc R U . . .
H26B H 0.1152 0.6695 0.4584 0.079 Uiso 1 1 calc R U . . .
H26C H 0.0527 0.7578 0.4625 0.079 Uiso 1 1 calc R U . . .
C27 C -0.1059(3) 0.6427(3) 0.44279(10) 0.0511(12) Uani 1 1 d . . . . .
H27A H -0.1295 0.6796 0.4629 0.077 Uiso 1 1 calc R U . . .
H27B H -0.0733 0.5913 0.4532 0.077 Uiso 1 1 calc R U . . .
H27C H -0.1726 0.6290 0.4272 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0315(3) 0.5571(2) 0.29134(9) 0.0291(8) Uani 1 1 d . . . . .
H28A H 0.0489 0.5835 0.2677 0.044 Uiso 1 1 calc R U . . .
H28B H -0.0076 0.5039 0.2869 0.044 Uiso 1 1 calc R U . . .
H28C H 0.1029 0.5472 0.3052 0.044 Uiso 1 1 calc R U . . .
C29 C -0.1786(3) 0.6706(2) 0.28821(10) 0.0331(9) Uani 1 1 d . . . . .
H29A H -0.2259 0.7086 0.3027 0.050 Uiso 1 1 calc R U . . .
H29B H -0.2263 0.6251 0.2785 0.050 Uiso 1 1 calc R U . . .
H29C H -0.1446 0.7012 0.2676 0.050 Uiso 1 1 calc R U . . .
C30 C -0.1383(3) 0.5622(2) 0.35288(10) 0.0372(10) Uani 1 1 d . . . . .
H30A H -0.0823 0.5375 0.3701 0.056 Uiso 1 1 calc R U . . .
H30B H -0.1810 0.5178 0.3402 0.056 Uiso 1 1 calc R U . . .
H30C H -0.1916 0.5974 0.3666 0.056 Uiso 1 1 calc R U . . .
N3 N 0.5171(2) 0.76803(15) 0.54402(7) 0.0160(6) Uani 1 1 d . . . . .
N4 N 0.79859(19) 0.81590(15) 0.57670(6) 0.0143(5) Uani 1 1 d . . . . .
Si3 Si 0.42956(7) 0.85487(6) 0.55160(2) 0.0198(2) Uani 1 1 d . . . . .
Si4 Si 0.90045(7) 0.89592(6) 0.57223(2) 0.0190(2) Uani 1 1 d . . . . .
Cl2 Cl 0.70666(7) 0.88458(5) 0.49182(2) 0.02567(19) Uani 1 1 d . . . . .
Bi2 Bi 0.69697(2) 0.75973(2) 0.53264(2) 0.01670(3) Uani 1 1 d . . . . .
C31 C 0.4617(2) 0.6912(2) 0.53200(8) 0.0181(7) Uani 1 1 d . . . . .
C32 C 0.4404(3) 0.6747(2) 0.49400(9) 0.0220(8) Uani 1 1 d . . . . .
C33 C 0.3813(3) 0.6017(2) 0.48472(10) 0.0327(9) Uani 1 1 d . . . . .
H33 H 0.3661 0.5900 0.4594 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3446(3) 0.5465(2) 0.51092(11) 0.0386(10) Uani 1 1 d . . . . .
H34 H 0.3022 0.4983 0.5038 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3698(3) 0.5614(2) 0.54740(10) 0.0309(9) Uani 1 1 d . . . . .
H35 H 0.3457 0.5223 0.5654 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4296(3) 0.6324(2) 0.55897(9) 0.0219(8) Uani 1 1 d . . . . .
C37 C 0.4863(3) 0.7282(2) 0.46327(9) 0.0279(8) Uani 1 1 d . . . . .
H37 H 0.5169 0.7809 0.4745 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5858(3) 0.6837(3) 0.44389(9) 0.0379(10) Uani 1 1 d . . . . .
H38A H 0.6419 0.6645 0.4624 0.057 Uiso 1 1 calc R U . . .
H38B H 0.6228 0.7226 0.4269 0.057 Uiso 1 1 calc R U . . .
H38C H 0.5560 0.6357 0.4300 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3965(3) 0.7519(2) 0.43388(10) 0.0410(10) Uani 1 1 d . . . . .
H39A H 0.3654 0.7011 0.4225 0.061 Uiso 1 1 calc R U . . .
H39B H 0.4322 0.7865 0.4149 0.061 Uiso 1 1 calc R U . . .
H39C H 0.3345 0.7832 0.4454 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4652(3) 0.6416(2) 0.59903(8) 0.0229(8) Uani 1 1 d . . . . .
H40 H 0.4857 0.7014 0.6033 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5731(3) 0.5890(2) 0.60643(9) 0.0340(9) Uani 1 1 d . . . . .
H41A H 0.5563 0.5302 0.6012 0.051 Uiso 1 1 calc R U . . .
H41B H 0.5971 0.5951 0.6324 0.051 Uiso 1 1 calc R U . . .
H41C H 0.6348 0.6081 0.5904 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3720(3) 0.6181(2) 0.62670(9) 0.0362(10) Uani 1 1 d . . . . .
H42A H 0.3023 0.6503 0.6213 0.054 Uiso 1 1 calc R U . . .
H42B H 0.3991 0.6306 0.6519 0.054 Uiso 1 1 calc R U . . .
H42C H 0.3550 0.5584 0.6246 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3220(3) 0.8317(2) 0.58746(9) 0.0336(9) Uani 1 1 d . . . . .
H43A H 0.2798 0.7809 0.5807 0.050 Uiso 1 1 calc R U . . .
H43B H 0.2683 0.8785 0.5893 0.050 Uiso 1 1 calc R U . . .
H43C H 0.3610 0.8233 0.6113 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3442(3) 0.8838(2) 0.50988(9) 0.0326(9) Uani 1 1 d . . . . .
H44A H 0.3960 0.8961 0.4895 0.049 Uiso 1 1 calc R U . . .
H44B H 0.2979 0.9332 0.5152 0.049 Uiso 1 1 calc R U . . .
H44C H 0.2938 0.8374 0.5029 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5189(3) 0.9451(2) 0.56576(9) 0.0242(8) Uani 1 1 d . . . . .
H45A H 0.5691 0.9289 0.5865 0.036 Uiso 1 1 calc R U . . .
H45B H 0.4692 0.9911 0.5734 0.036 Uiso 1 1 calc R U . . .
H45C H 0.5655 0.9630 0.5449 0.036 Uiso 1 1 calc R U . . .
C46 C 0.8160(2) 0.75446(19) 0.60549(8) 0.0157(7) Uani 1 1 d . . . . .
C47 C 0.8791(2) 0.6805(2) 0.59939(8) 0.0184(7) Uani 1 1 d . . . . .
C48 C 0.8901(3) 0.6232(2) 0.62811(9) 0.0228(8) Uani 1 1 d . . . . .
H48 H 0.9317 0.5731 0.6242 0.027 Uiso 1 1 calc R U . . .
C49 C 0.8421(3) 0.6372(2) 0.66217(9) 0.0253(8) Uani 1 1 d . . . . .
H49 H 0.8496 0.5967 0.6812 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7839(3) 0.7098(2) 0.66837(9) 0.0251(8) Uani 1 1 d . . . . .
H50 H 0.7527 0.7195 0.6921 0.030 Uiso 1 1 calc R U . . .
C51 C 0.7691(3) 0.7698(2) 0.64081(9) 0.0181(7) Uani 1 1 d . . . . .
C52 C 0.9406(2) 0.6601(2) 0.56358(9) 0.0214(7) Uani 1 1 d . . . . .
H52 H 0.9228 0.7054 0.5454 0.026 Uiso 1 1 calc R U . . .
C53 C 1.0710(3) 0.6581(2) 0.56988(10) 0.0371(10) Uani 1 1 d . . . . .
H53A H 1.0962 0.7106 0.5813 0.056 Uiso 1 1 calc R U . . .
H53B H 1.1091 0.6508 0.5461 0.056 Uiso 1 1 calc R U . . .
H53C H 1.0911 0.6115 0.5863 0.056 Uiso 1 1 calc R U . . .
C54 C 0.8987(3) 0.5770(2) 0.54692(9) 0.0327(9) Uani 1 1 d . . . . .
H54A H 0.9203 0.5311 0.5635 0.049 Uiso 1 1 calc R U . . .
H54B H 0.9340 0.5685 0.5228 0.049 Uiso 1 1 calc R U . . .
H54C H 0.8152 0.5784 0.5439 0.049 Uiso 1 1 calc R U . . .
C55 C 0.7062(3) 0.8496(2) 0.65014(8) 0.0203(7) Uani 1 1 d . . . . .
H55 H 0.7180 0.8903 0.6296 0.024 Uiso 1 1 calc R U . . .
C56 C 0.5777(3) 0.8332(2) 0.65321(9) 0.0311(9) Uani 1 1 d . . . . .
H56A H 0.5482 0.8102 0.6298 0.047 Uiso 1 1 calc R U . . .
H56B H 0.5381 0.8856 0.6586 0.047 Uiso 1 1 calc R U . . .
H56C H 0.5644 0.7932 0.6732 0.047 Uiso 1 1 calc R U . . .
C57 C 0.7524(3) 0.8888(2) 0.68621(8) 0.0284(8) Uani 1 1 d . . . . .
H57A H 0.7290 0.8546 0.7072 0.043 Uiso 1 1 calc R U . . .
H57B H 0.7214 0.9452 0.6888 0.043 Uiso 1 1 calc R U . . .
H57C H 0.8362 0.8914 0.6855 0.043 Uiso 1 1 calc R U . . .
C58 C 0.9971(3) 0.8905(2) 0.61365(9) 0.0279(8) Uani 1 1 d . . . . .
H58A H 0.9529 0.9016 0.6359 0.042 Uiso 1 1 calc R U . . .
H58B H 1.0578 0.9324 0.6115 0.042 Uiso 1 1 calc R U . . .
H58C H 1.0314 0.8349 0.6153 0.042 Uiso 1 1 calc R U . . .
C59 C 0.9923(3) 0.8837(2) 0.53092(9) 0.0288(8) Uani 1 1 d . . . . .
H59A H 1.0355 0.8314 0.5329 0.043 Uiso 1 1 calc R U . . .
H59B H 1.0458 0.9307 0.5296 0.043 Uiso 1 1 calc R U . . .
H59C H 0.9439 0.8826 0.5086 0.043 Uiso 1 1 calc R U . . .
C60 C 0.8335(3) 1.0014(2) 0.57069(9) 0.0270(8) Uani 1 1 d . . . . .
H60A H 0.7893 1.0076 0.5476 0.040 Uiso 1 1 calc R U . . .
H60B H 0.8935 1.0441 0.5719 0.040 Uiso 1 1 calc R U . . .
H60C H 0.7824 1.0079 0.5917 0.040 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
N1 C1 1.447(4) . ?
N1 Si1 1.761(3) . ?
N1 Bi1 2.172(2) . ?
N2 C16 1.450(4) . ?
N2 Si2 1.747(3) . ?
N2 Bi1 2.151(2) . ?
Si1 C15 1.857(3) . ?
Si1 C13 1.869(3) . ?
Si1 C14 1.874(3) . ?
Si2 C28 1.852(3) . ?
Si2 C30 1.858(3) . ?
Si2 C29 1.864(3) . ?
Cl1 Bi1 2.4847(8) . ?
C1 C6 1.415(4) . ?
C1 C2 1.421(4) . ?
C2 C3 1.382(4) . ?
C2 C7B 1.517(7) . ?
C2 C7A 1.546(7) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.525(4) . ?
C7A C9A 1.521(9) . ?
C7A C8A 1.539(9) . ?
C7A H7A 1.0000 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C7B C9B 1.510(9) . ?
C7B C8B 1.535(9) . ?
C7B H7B 1.0000 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(4) . ?
C11 H11 1.0000 . ?
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 C17 1.413(4) . ?
C16 C21 1.415(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.517(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(5) . ?
C22 C24 1.527(4) . ?
C22 C23 1.529(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.535(5) . ?
C25 C27 1.542(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N3 C31 1.454(4) . ?
N3 Si3 1.751(3) . ?
N3 Bi2 2.150(2) . ?
N4 C46 1.446(4) . ?
N4 Si4 1.758(3) . ?
N4 Bi2 2.168(2) . ?
Si3 C45 1.851(3) . ?
Si3 C44 1.855(3) . ?
Si3 C43 1.857(3) . ?
Si4 C60 1.863(3) . ?
Si4 C59 1.864(3) . ?
Si4 C58 1.864(3) . ?
Cl2 Bi2 2.4911(8) . ?
C31 C36 1.412(4) . ?
C31 C32 1.419(4) . ?
C32 C33 1.396(5) . ?
C32 C37 1.509(4) . ?
C33 C34 1.371(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 C40 1.509(4) . ?
C37 C39 1.530(5) . ?
C37 C38 1.541(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.536(4) . ?
C40 C41 1.537(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.416(4) . ?
C46 C51 1.420(4) . ?
C47 C48 1.391(4) . ?
C47 C52 1.526(4) . ?
C48 C49 1.380(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.367(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(4) . ?
C50 H50 0.9500 . ?
C51 C55 1.515(4) . ?
C52 C53 1.536(4) . ?
C52 C54 1.539(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.529(4) . ?
C55 C57 1.538(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
C1 N1 Si1 118.13(18) . . ?
C1 N1 Bi1 108.80(17) . . ?
Si1 N1 Bi1 124.96(13) . . ?
C16 N2 Si2 117.87(19) . . ?
C16 N2 Bi1 107.64(18) . . ?
Si2 N2 Bi1 133.10(13) . . ?
N1 Si1 C15 111.75(13) . . ?
N1 Si1 C13 108.10(14) . . ?
C15 Si1 C13 108.45(15) . . ?
N1 Si1 C14 114.15(13) . . ?
C15 Si1 C14 107.37(15) . . ?
C13 Si1 C14 106.77(14) . . ?
N2 Si2 C28 109.75(13) . . ?
N2 Si2 C30 113.37(15) . . ?
C28 Si2 C30 108.15(17) . . ?
N2 Si2 C29 110.25(14) . . ?
C28 Si2 C29 110.51(16) . . ?
C30 Si2 C29 104.70(16) . . ?
N2 Bi1 N1 109.99(9) . . ?
N2 Bi1 Cl1 95.79(7) . . ?
N1 Bi1 Cl1 94.69(7) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 N1 121.9(3) . . ?
C2 C1 N1 119.3(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7B 118.5(5) . . ?
C1 C2 C7B 121.9(5) . . ?
C3 C2 C7A 119.0(5) . . ?
C1 C2 C7A 121.1(5) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C11 117.4(3) . . ?
C1 C6 C11 123.4(3) . . ?
C9A C7A C8A 107.9(7) . . ?
C9A C7A C2 115.5(8) . . ?
C8A C7A C2 108.8(10) . . ?
C9A C7A H7A 108.1 . . ?
C8A C7A H7A 108.1 . . ?
C2 C7A H7A 108.1 . . ?
C7A C8A H8A 109.5 . . ?
C7A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C7A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C7A C9A H9A 109.5 . . ?
C7A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C7A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C9B C7B C2 108.4(8) . . ?
C9B C7B C8B 109.7(7) . . ?
C2 C7B C8B 114.1(10) . . ?
C9B C7B H7B 108.2 . . ?
C2 C7B H7B 108.2 . . ?
C8B C7B H7B 108.2 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C7B C9B H9D 109.5 . . ?
C7B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C7B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C10 112.4(3) . . ?
C6 C11 C12 111.9(3) . . ?
C10 C11 C12 109.8(3) . . ?
C6 C11 H11 107.5 . . ?
C10 C11 H11 107.5 . . ?
C12 C11 H11 107.5 . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.9(3) . . ?
C17 C16 N2 119.4(3) . . ?
C21 C16 N2 120.7(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C22 119.5(3) . . ?
C16 C17 C22 121.4(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 118.1(3) . . ?
C20 C21 C25 118.6(3) . . ?
C16 C21 C25 123.2(3) . . ?
C17 C22 C24 113.4(2) . . ?
C17 C22 C23 109.6(3) . . ?
C24 C22 C23 109.6(3) . . ?
C17 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.0(3) . . ?
C21 C25 C27 113.6(3) . . ?
C26 C25 C27 108.9(3) . . ?
C21 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N3 Si3 117.58(19) . . ?
C31 N3 Bi2 108.71(18) . . ?
Si3 N3 Bi2 130.77(13) . . ?
C46 N4 Si4 118.40(19) . . ?
C46 N4 Bi2 108.44(18) . . ?
Si4 N4 Bi2 126.76(12) . . ?
N3 Si3 C45 109.73(14) . . ?
N3 Si3 C44 112.23(14) . . ?
C45 Si3 C44 108.85(16) . . ?
N3 Si3 C43 110.64(15) . . ?
C45 Si3 C43 110.30(16) . . ?
C44 Si3 C43 104.99(16) . . ?
N4 Si4 C60 112.39(13) . . ?
N4 Si4 C59 113.27(14) . . ?
C60 Si4 C59 108.53(16) . . ?
N4 Si4 C58 107.10(14) . . ?
C60 Si4 C58 108.32(15) . . ?
C59 Si4 C58 106.97(15) . . ?
N3 Bi2 N4 110.99(9) . . ?
N3 Bi2 Cl2 96.72(7) . . ?
N4 Bi2 Cl2 94.19(7) . . ?
C36 C31 C32 120.1(3) . . ?
C36 C31 N3 118.7(3) . . ?
C32 C31 N3 121.2(3) . . ?
C33 C32 C31 117.9(3) . . ?
C33 C32 C37 118.6(3) . . ?
C31 C32 C37 123.3(3) . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.3(3) . . ?
C35 C36 C40 119.8(3) . . ?
C31 C36 C40 121.8(3) . . ?
C32 C37 C39 114.0(3) . . ?
C32 C37 C38 110.5(3) . . ?
C39 C37 C38 108.1(3) . . ?
C32 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 114.5(3) . . ?
C36 C40 C41 109.0(3) . . ?
C42 C40 C41 109.8(3) . . ?
C36 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.7(3) . . ?
C47 C46 N4 121.7(3) . . ?
C51 C46 N4 118.6(3) . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 C52 117.0(3) . . ?
C46 C47 C52 124.3(3) . . ?
C49 C48 C47 121.7(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 121.8(3) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C46 118.6(3) . . ?
C50 C51 C55 118.6(3) . . ?
C46 C51 C55 122.8(3) . . ?
C47 C52 C53 110.9(3) . . ?
C47 C52 C54 111.5(3) . . ?
C53 C52 C54 110.3(3) . . ?
C47 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C56 110.5(3) . . ?
C51 C55 C57 111.7(3) . . ?
C56 C55 C57 109.9(3) . . ?
C51 C55 H55 108.2 . . ?
C56 C55 H55 108.2 . . ?
C57 C55 H55 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 Si1 C15 -132.7(2) . . . . ?
Bi1 N1 Si1 C15 82.21(18) . . . . ?
C1 N1 Si1 C13 -13.5(3) . . . . ?
Bi1 N1 Si1 C13 -158.52(16) . . . . ?
C1 N1 Si1 C14 105.2(2) . . . . ?
Bi1 N1 Si1 C14 -39.9(2) . . . . ?
C16 N2 Si2 C28 177.0(2) . . . . ?
Bi1 N2 Si2 C28 -18.4(2) . . . . ?
C16 N2 Si2 C30 -62.0(3) . . . . ?
Bi1 N2 Si2 C30 102.7(2) . . . . ?
C16 N2 Si2 C29 55.0(3) . . . . ?
Bi1 N2 Si2 C29 -140.35(18) . . . . ?
Si1 N1 C1 C6 -81.5(3) . . . . ?
Bi1 N1 C1 C6 68.8(3) . . . . ?
Si1 N1 C1 C2 96.7(3) . . . . ?
Bi1 N1 C1 C2 -113.1(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
C6 C1 C2 C7B -171.2(8) . . . . ?
N1 C1 C2 C7B 10.5(9) . . . . ?
C6 C1 C2 C7A 168.8(6) . . . . ?
N1 C1 C2 C7A -9.5(7) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C7B C2 C3 C4 171.7(8) . . . . ?
C7A C2 C3 C4 -168.8(6) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C11 177.9(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
N1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C11 -177.7(3) . . . . ?
N1 C1 C6 C11 0.5(4) . . . . ?
C3 C2 C7A C9A 52.0(13) . . . . ?
C1 C2 C7A C9A -117.2(10) . . . . ?
C7B C2 C7A C9A 145(3) . . . . ?
C3 C2 C7A C8A -69.6(11) . . . . ?
C1 C2 C7A C8A 121.2(8) . . . . ?
C7B C2 C7A C8A 23(2) . . . . ?
C3 C2 C7B C9B 89.8(13) . . . . ?
C1 C2 C7B C9B -99.4(8) . . . . ?
C7A C2 C7B C9B -7(2) . . . . ?
C3 C2 C7B C8B -32.8(15) . . . . ?
C1 C2 C7B C8B 138.0(10) . . . . ?
C7A C2 C7B C8B -129(3) . . . . ?
C5 C6 C11 C10 62.2(4) . . . . ?
C1 C6 C11 C10 -119.9(3) . . . . ?
C5 C6 C11 C12 -61.9(4) . . . . ?
C1 C6 C11 C12 116.0(3) . . . . ?
Si2 N2 C16 C17 -92.8(3) . . . . ?
Bi1 N2 C16 C17 98.9(3) . . . . ?
Si2 N2 C16 C21 87.3(3) . . . . ?
Bi1 N2 C16 C21 -80.9(3) . . . . ?
C21 C16 C17 C18 -4.0(4) . . . . ?
N2 C16 C17 C18 176.1(3) . . . . ?
C21 C16 C17 C22 172.2(3) . . . . ?
N2 C16 C17 C22 -7.7(4) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C22 C17 C18 C19 -174.6(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C16 -1.8(5) . . . . ?
C19 C20 C21 C25 175.7(3) . . . . ?
C17 C16 C21 C20 4.1(5) . . . . ?
N2 C16 C21 C20 -176.1(3) . . . . ?
C17 C16 C21 C25 -173.4(3) . . . . ?
N2 C16 C21 C25 6.5(5) . . . . ?
C18 C17 C22 C24 -47.4(4) . . . . ?
C16 C17 C22 C24 136.5(3) . . . . ?
C18 C17 C22 C23 75.4(4) . . . . ?
C16 C17 C22 C23 -100.7(3) . . . . ?
C20 C21 C25 C26 -71.2(4) . . . . ?
C16 C21 C25 C26 106.2(4) . . . . ?
C20 C21 C25 C27 51.2(5) . . . . ?
C16 C21 C25 C27 -131.4(3) . . . . ?
C31 N3 Si3 C45 -179.0(2) . . . . ?
Bi2 N3 Si3 C45 -20.8(2) . . . . ?
C31 N3 Si3 C44 -57.8(3) . . . . ?
Bi2 N3 Si3 C44 100.4(2) . . . . ?
C31 N3 Si3 C43 59.1(3) . . . . ?
Bi2 N3 Si3 C43 -142.72(18) . . . . ?
C46 N4 Si4 C60 -129.1(2) . . . . ?
Bi2 N4 Si4 C60 82.43(18) . . . . ?
C46 N4 Si4 C59 107.5(2) . . . . ?
Bi2 N4 Si4 C59 -41.0(2) . . . . ?
C46 N4 Si4 C58 -10.2(2) . . . . ?
Bi2 N4 Si4 C58 -158.72(16) . . . . ?
Si3 N3 C31 C36 -92.9(3) . . . . ?
Bi2 N3 C31 C36 104.4(3) . . . . ?
Si3 N3 C31 C32 87.5(3) . . . . ?
Bi2 N3 C31 C32 -75.2(3) . . . . ?
C36 C31 C32 C33 3.8(5) . . . . ?
N3 C31 C32 C33 -176.5(3) . . . . ?
C36 C31 C32 C37 -171.3(3) . . . . ?
N3 C31 C32 C37 8.4(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C37 C32 C33 C34 174.9(3) . . . . ?
C32 C33 C34 C35 -2.2(6) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C34 C35 C36 C40 -174.0(3) . . . . ?
C32 C31 C36 C35 -4.5(5) . . . . ?
N3 C31 C36 C35 175.8(3) . . . . ?
C32 C31 C36 C40 171.3(3) . . . . ?
N3 C31 C36 C40 -8.4(4) . . . . ?
C33 C32 C37 C39 52.8(4) . . . . ?
C31 C32 C37 C39 -132.2(3) . . . . ?
C33 C32 C37 C38 -69.2(4) . . . . ?
C31 C32 C37 C38 105.8(4) . . . . ?
C35 C36 C40 C42 -44.1(4) . . . . ?
C31 C36 C40 C42 140.2(3) . . . . ?
C35 C36 C40 C41 79.3(4) . . . . ?
C31 C36 C40 C41 -96.4(4) . . . . ?
Si4 N4 C46 C47 -89.4(3) . . . . ?
Bi2 N4 C46 C47 64.4(3) . . . . ?
Si4 N4 C46 C51 89.9(3) . . . . ?
Bi2 N4 C46 C51 -116.3(2) . . . . ?
C51 C46 C47 C48 2.2(4) . . . . ?
N4 C46 C47 C48 -178.5(3) . . . . ?
C51 C46 C47 C52 -175.5(3) . . . . ?
N4 C46 C47 C52 3.9(4) . . . . ?
C46 C47 C48 C49 -0.6(5) . . . . ?
C52 C47 C48 C49 177.2(3) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C48 C49 C50 C51 1.5(5) . . . . ?
C49 C50 C51 C46 0.1(5) . . . . ?
C49 C50 C51 C55 -178.4(3) . . . . ?
C47 C46 C51 C50 -1.9(4) . . . . ?
N4 C46 C51 C50 178.7(3) . . . . ?
C47 C46 C51 C55 176.5(3) . . . . ?
N4 C46 C51 C55 -2.9(4) . . . . ?
C48 C47 C52 C53 -63.9(4) . . . . ?
C46 C47 C52 C53 113.8(3) . . . . ?
C48 C47 C52 C54 59.5(4) . . . . ?
C46 C47 C52 C54 -122.9(3) . . . . ?
C50 C51 C55 C56 -74.0(4) . . . . ?
C46 C51 C55 C56 107.6(3) . . . . ?
C50 C51 C55 C57 48.6(4) . . . . ?
C46 C51 C55 C57 -129.8(3) . . . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.184

_shelxl_version_number           2013-4

