# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound-1b-jul511
_database_code_depnum_ccdc_archive 'CCDC 1528433'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;

_audit_creation_date             2011-07-13T21:01:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H30 Bi1 Cl N2 O Si2'
_chemical_formula_sum            'C20 H30 Bi Cl N2 O Si2'
_chemical_formula_weight         615.07
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   9.8884(3)
_cell_length_b                   10.6089(4)
_cell_length_c                   12.3277(5)
_cell_angle_alpha                85.527(2)
_cell_angle_beta                 76.827(2)
_cell_angle_gamma                68.765(2)
_cell_volume                     1173.70(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12938
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_T_max  0.6321

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.641621E-1
_diffrn_orient_matrix_ub_12      0.633435E-1
_diffrn_orient_matrix_ub_13      0.626864E-1
_diffrn_orient_matrix_ub_21      -0.808367E-1
_diffrn_orient_matrix_ub_22      0.349601E-1
_diffrn_orient_matrix_ub_23      -0.426903E-1
_diffrn_orient_matrix_ub_31      -0.411034E-1
_diffrn_orient_matrix_ub_32      -0.706563E-1
_diffrn_orient_matrix_ub_33      0.344779E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_number            17593
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.7
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             5299
_reflns_number_gt                4754
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 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 > 2sigma(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)+(0.0299P)²+0.7722P] 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_number_reflns         5299
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.466
_refine_ls_restrained_S_all      1.466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.931
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.398

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

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
Bi Bi 0.95376(2) 0.83726(2) 0.623736(16) 0.02178(8) Uani 1 1 d . . .
Cl Cl 0.79310(19) 0.72195(15) 0.57608(14) 0.0395(4) Uani 1 1 d . . .
Si1 Si 0.83328(17) 0.72960(15) 0.88218(13) 0.0239(3) Uani 1 1 d . . .
Si2 Si 0.63725(16) 1.01526(15) 0.80871(13) 0.0215(3) Uani 1 1 d . . .
N1 N 0.9820(5) 0.7293(4) 0.7762(4) 0.0204(9) Uani 1 1 d . . .
N2 N 0.7740(5) 1.0175(4) 0.6926(4) 0.0186(9) Uani 1 1 d . . .
O O 0.6991(4) 0.8688(4) 0.8667(4) 0.0351(10) Uani 1 1 d . . .
C1 C 1.1344(6) 0.6593(5) 0.7821(5) 0.0207(11) Uani 1 1 d . . .
C2 C 1.2070(6) 0.5244(5) 0.7466(5) 0.0240(12) Uani 1 1 d . . .
C3 C 1.3572(6) 0.4612(6) 0.7503(5) 0.0296(13) Uani 1 1 d . . .
H3 H 1.4086 0.3708 0.7242 0.035 Uiso 1 1 calc R . .
C4 C 1.4317(6) 0.5277(6) 0.7912(6) 0.0355(15) Uani 1 1 d . . .
H4 H 1.5326 0.4821 0.7954 0.043 Uiso 1 1 calc R . .
C5 C 1.3613(7) 0.6578(6) 0.8256(6) 0.0354(15) Uani 1 1 d . . .
H5 H 1.4145 0.7034 0.8519 0.042 Uiso 1 1 calc R . .
C6 C 1.2126(6) 0.7260(6) 0.8230(5) 0.0285(13) Uani 1 1 d . . .
C7 C 1.1279(7) 0.4493(6) 0.7014(5) 0.0301(13) Uani 1 1 d . . .
H7A H 1.0594 0.4253 0.7629 0.045 Uiso 1 1 calc R . .
H7B H 1.201 0.3668 0.6632 0.045 Uiso 1 1 calc R . .
H7C H 1.0719 0.5071 0.6486 0.045 Uiso 1 1 calc R . .
C8 C 1.1391(8) 0.8711(7) 0.8635(7) 0.0482(19) Uani 1 1 d . . .
H8A H 1.1935 0.8882 0.9145 0.072 Uiso 1 1 calc R . .
H8B H 1.0362 0.8868 0.9025 0.072 Uiso 1 1 calc R . .
H8C H 1.1401 0.9321 0.7997 0.072 Uiso 1 1 calc R . .
C9 C 0.7628(7) 0.5907(6) 0.8765(7) 0.0424(17) Uani 1 1 d . . .
H9A H 0.8402 0.5038 0.8855 0.064 Uiso 1 1 calc R . .
H9B H 0.7362 0.5923 0.8044 0.064 Uiso 1 1 calc R . .
H9C H 0.6749 0.6029 0.9365 0.064 Uiso 1 1 calc R . .
C10 C 0.8815(9) 0.7224(8) 1.0197(6) 0.052(2) Uani 1 1 d . . .
H10A H 0.9627 0.6371 1.026 0.078 Uiso 1 1 calc R . .
H10B H 0.7944 0.7278 1.0788 0.078 Uiso 1 1 calc R . .
H10C H 0.9129 0.7984 1.027 0.078 Uiso 1 1 calc R . .
C11 C 0.6021(7) 1.1524(6) 0.9088(5) 0.0347(14) Uani 1 1 d . . .
H11A H 0.5647 1.2405 0.8734 0.052 Uiso 1 1 calc R . .
H11B H 0.6949 1.1424 0.9304 0.052 Uiso 1 1 calc R . .
H11C H 0.5282 1.1463 0.9752 0.052 Uiso 1 1 calc R . .
C12 C 0.4580(7) 1.0283(7) 0.7768(6) 0.0386(16) Uani 1 1 d . . .
H12A H 0.4157 1.1155 0.7415 0.058 Uiso 1 1 calc R . .
H12B H 0.3889 1.0214 0.846 0.058 Uiso 1 1 calc R . .
H12C H 0.4748 0.9548 0.7261 0.058 Uiso 1 1 calc R . .
C13 C 0.7620(6) 1.1404(5) 0.6320(4) 0.0194(11) Uani 1 1 d . . .
C14 C 0.6830(6) 1.1783(6) 0.5455(5) 0.0253(12) Uani 1 1 d . . .
C15 C 0.6620(7) 1.3055(6) 0.4961(5) 0.0310(14) Uani 1 1 d . . .
H15 H 0.6069 1.332 0.4391 0.037 Uiso 1 1 calc R . .
C16 C 0.7202(7) 1.3936(6) 0.5291(5) 0.0335(14) Uani 1 1 d . . .
H16 H 0.7012 1.4813 0.4974 0.04 Uiso 1 1 calc R . .
C17 C 0.8063(7) 1.3525(6) 0.6085(5) 0.0310(14) Uani 1 1 d . . .
H17 H 0.8503 1.4111 0.6281 0.037 Uiso 1 1 calc R . .
C18 C 0.8296(7) 1.2276(6) 0.6602(5) 0.0267(12) Uani 1 1 d . . .
C19 C 0.6205(7) 1.0851(7) 0.5031(6) 0.0376(15) Uani 1 1 d . . .
H19A H 0.6513 0.9973 0.5402 0.056 Uiso 1 1 calc R . .
H19B H 0.6579 1.0727 0.4225 0.056 Uiso 1 1 calc R . .
H19C H 0.5118 1.1253 0.5194 0.056 Uiso 1 1 calc R . .
C20 C 0.9247(8) 1.1891(7) 0.7448(6) 0.0417(17) Uani 1 1 d . . .
H20A H 1.0296 1.1547 0.7068 0.063 Uiso 1 1 calc R . .
H20B H 0.9014 1.1188 0.7935 0.063 Uiso 1 1 calc R . .
H20C H 0.9051 1.2687 0.7896 0.063 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   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
Bi N1 2.144(4) . ?
Bi N2 2.154(4) . ?
Bi Cl 2.5121(15) . ?
Si1 O 1.622(4) . ?
Si1 N1 1.729(5) . ?
Si1 C10 1.851(7) . ?
Si1 C9 1.855(6) . ?
Si2 O 1.624(4) . ?
Si2 N2 1.736(5) . ?
Si2 C12 1.857(6) . ?
Si2 C11 1.865(6) . ?
N1 C1 1.435(7) . ?
N2 C13 1.431(7) . ?
C1 C2 1.401(7) . ?
C1 C6 1.408(8) . ?
C2 C3 1.401(8) . ?
C2 C7 1.509(8) . ?
C3 C4 1.377(9) . ?
C3 H3 0.95 . ?
C4 C5 1.352(9) . ?
C4 H4 0.95 . ?
C5 C6 1.391(8) . ?
C5 H5 0.95 . ?
C6 C8 1.513(8) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.413(8) . ?
C13 C18 1.424(8) . ?
C14 C15 1.401(8) . ?
C14 C19 1.517(8) . ?
C15 C16 1.387(9) . ?
C15 H15 0.95 . ?
C16 C17 1.385(9) . ?
C16 H16 0.95 . ?
C17 C18 1.389(8) . ?
C17 H17 0.95 . ?
C18 C20 1.497(9) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?

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 Bi N2 98.25(16) . . ?
N1 Bi Cl 94.86(12) . . ?
N2 Bi Cl 96.00(12) . . ?
O Si1 N1 105.3(2) . . ?
O Si1 C10 111.8(3) . . ?
N1 Si1 C10 110.5(3) . . ?
O Si1 C9 106.1(3) . . ?
N1 Si1 C9 115.4(3) . . ?
C10 Si1 C9 107.7(4) . . ?
O Si2 N2 106.4(2) . . ?
O Si2 C12 106.2(3) . . ?
N2 Si2 C12 114.5(3) . . ?
O Si2 C11 109.8(3) . . ?
N2 Si2 C11 111.0(3) . . ?
C12 Si2 C11 108.8(3) . . ?
C1 N1 Si1 123.7(4) . . ?
C1 N1 Bi 113.8(3) . . ?
Si1 N1 Bi 122.5(2) . . ?
C13 N2 Si2 119.9(3) . . ?
C13 N2 Bi 117.1(3) . . ?
Si2 N2 Bi 122.7(2) . . ?
Si1 O Si2 151.1(3) . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 N1 120.4(5) . . ?
C6 C1 N1 120.1(5) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C7 121.2(5) . . ?
C3 C2 C7 120.2(5) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C8 118.9(5) . . ?
C1 C6 C8 121.6(5) . . ?
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 . . ?
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 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.0(5) . . ?
C14 C13 N2 121.5(5) . . ?
C18 C13 N2 119.4(5) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 C19 118.5(5) . . ?
C13 C14 C19 122.2(5) . . ?
C16 C15 C14 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 119.3(5) . . ?
C17 C18 C20 118.8(5) . . ?
C13 C18 C20 121.9(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 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 . . ?
####################################################################### 
# 
# 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_Compound-2b-55mc33
_database_code_depnum_ccdc_archive 'CCDC 1528434'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2014-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H90 Bi2 N6 O3 Si6'
_chemical_formula_sum            'C60 H90 Bi2 N6 O3 Si6'
_chemical_formula_weight         1529.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H16N5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7744(3)
_cell_length_b                   15.3339(4)
_cell_length_c                   19.9763(5)
_cell_angle_alpha                102.811(2)
_cell_angle_beta                 90.9255(19)
_cell_angle_gamma                107.564(2)
_cell_volume                     3339.50(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27850
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.5190
_cell_measurement_theta_min      3.1080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.992
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0103533000
_diffrn_orient_matrix_UB_12      -0.0753296000
_diffrn_orient_matrix_UB_13      0.0413621000
_diffrn_orient_matrix_UB_21      0.0959532000
_diffrn_orient_matrix_UB_22      0.0718871000
_diffrn_orient_matrix_UB_23      0.0551053000
_diffrn_orient_matrix_UB_31      -0.0983449000
_diffrn_orient_matrix_UB_32      0.0304627000
_diffrn_orient_matrix_UB_33      0.0394699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12247
_reflns_number_total             12659
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+1.3429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.042) H4(0.05) H5(0.046) H7A(0.043) H7B(0.043) H7C(0.043)
 H8A(0.052) H8B(0.052) H8C(0.052) H9A(0.052) H9B(0.052) H9C(0.052) H10A(0.054)
 H10B(0.054) H10C(0.054) H11A(0.062) H11B(0.062) H11C(0.062) H12A(0.05)
 H12B(0.05) H12C(0.05) H15(0.042) H16(0.049) H17(0.048) H19A(0.049) H19B(0.049)
 H19C(0.049) H20A(0.06) H20B(0.06) H20C(0.06) H23(0.03) H24(0.034) H25(0.029)
 H27A(0.039) H27B(0.039) H27C(0.039) H28A(0.035) H28B(0.035) H28C(0.035)
 H29A(0.025) H29B(0.025) H29C(0.025) H30A(0.025) H30B(0.025) H30C(0.025)
 H31A(0.031) H31B(0.031) H31C(0.031) H32A(0.03) H32B(0.03) H32C(0.03)
 H35(0.024) H36(0.03) H37(0.027) H39A(0.028) H39B(0.028) H39C(0.028)
 H40A(0.036) H40B(0.036) H40C(0.036) H43(0.037) H44(0.038) H45(0.033)
 H47A(0.047) H47B(0.047) H47C(0.047) H48A(0.038) H48B(0.038) H48C(0.038)
 H49A(0.044) H49B(0.044) H49C(0.044) H50A(0.044) H50B(0.044) H50C(0.044)
 H51A(0.042) H51B(0.042) H51C(0.042) H52A(0.041) H52B(0.041) H52C(0.041)
 H55(0.039) H56(0.046) H57(0.037) H59A(0.045) H59B(0.045) H59C(0.045)
 H60A(0.036) H60B(0.036) H60C(0.036)
 Fixed X: H3(-0.4689) H4(-0.4513) H5(-0.3834) H7A(-0.3943) H7B(-0.3772) H7C(-
 0.506) H8A(-0.2408) H8B(-0.3708) H8C(-0.3318) H9A(-0.6391) H9B(-0.6147) H9C(-
 0.5397) H10A(-0.4979) H10B(-0.5876) H10C(-0.6126) H11A(-0.4248) H11B(-0.2952)
 H11C(-0.3848) H12A(-0.2707) H12B(-0.2367) H12C(-0.3712) H15(0.1554)
 H16(0.1892) H17(0.0654) H19A(-0.0461) H19B(-0.0507) H19C(0.0725) H20A(-0.0967)
 H20B(-0.2079) H20C(-0.1293) H23(0.3046) H24(0.279) H25(0.0906) H27A(0.1176)
 H27B(0.237) H27C(0.1161) H28A(-0.1618) H28B(-0.1126) H28C(-0.1647) H29A(-
 0.1656) H29B(-0.2358) H29C(-0.1005) H30A(-0.2118) H30B(-0.3068) H30C(-0.259)
 H31A(0.1597) H31B(0.2424) H31C(0.1099) H32A(0.1937) H32B(0.2905) H32C(0.2637)
 H35(-0.2777) H36(-0.2073) H37(-0.0045) H39A(-0.1338) H39B(-0.2539) H39C(-
 0.149) H40A(0.2226) H40B(0.1935) H40C(0.2044) H43(0.5695) H44(0.588)
 H45(0.476) H47A(0.4332) H47B(0.3785) H47C(0.5174) H48A(0.3562) H48B(0.3147)
 H48C(0.241) H49A(0.5008) H49B(0.5009) H49C(0.385) H50A(0.5146) H50B(0.5827)
 H50C(0.5875) H51A(0.2561) H51B(0.1201) H51C(0.2167) H52A(0.1221) H52B(0.085)
 H52C(0.2174) H55(-0.2842) H56(-0.2904) H57(-0.1317) H59A(-0.0646) H59B(-
 0.1998) H59C(-0.1) H60A(0.1509) H60B(0.0761) H60C(0.067)
 Fixed Y: H3(1.067) H4(1.163) H5(1.1227) H7A(0.9497) H7B(0.8664) H7C(0.8725)
 H8A(1.0126) H8B(0.9923) H8C(0.9106) H9A(0.6546) H9B(0.7604) H9C(0.702)
 H10A(0.7726) H10B(0.8065) H10C(0.6988) H11A(0.5619) H11B(0.6147) H11C(0.671)
 H12A(0.5315) H12B(0.5064) H12C(0.477) H15(0.654) H16(0.7274) H17(0.8095)
 H19A(0.5749) H19B(0.6688) H19C(0.6508) H20A(0.899) H20B(0.8079) H20C(0.8298)
 H23(1.049) H24(1.1849) H25(1.1889) H27A(0.826) H27B(0.8874) H27C(0.8648)
 H28A(1.0579) H28B(1.1164) H28C(1.0063) H29A(0.8339) H29B(0.8797) H29C(0.9313)
 H30A(0.6714) H30B(0.7191) H30C(0.6601) H31A(0.9631) H31B(0.9525) H31C(0.948)
 H32A(0.7054) H32B(0.7635) H32C(0.8114) H35(0.7034) H36(0.8269) H37(0.9046)
 H39A(0.649) H39B(0.6171) H39C(0.5783) H40A(0.8424) H40B(0.9149) H40C(0.9345)
 H43(0.9251) H44(0.848) H45(0.6923) H47A(0.928) H47B(0.8335) H47C(0.8816)
 H48A(0.5473) H48B(0.5355) H48C(0.5711) H49A(0.5492) H49B(0.5026) H49C(0.4729)
 H50A(0.7519) H50B(0.6771) H50C(0.7406) H51A(0.3663) H51B(0.3299) H51C(0.3678)
 H52A(0.5626) H52B(0.453) H52C(0.515) H55(0.3391) H56(0.2359) H57(0.2633)
 H59A(0.5537) H59B(0.498) H59C(0.4671) H60A(0.4243) H60B(0.3334) H60C(0.4319)
 Fixed Z: H3(0.257) H4(0.181) H5(0.0759) H7A(0.2928) H7B(0.2365) H7C(0.2491)
 H8A(0.0134) H8B(-0.0193) H8C(-0.0012) H9A(0.1165) H9B(0.1545) H9C(0.1781)
 H10A(-0.0327) H10B(0.0155) H10C(-0.0167) H11A(-0.0971) H11B(-0.1124) H11C(-
 0.0896) H12A(0.0681) H12B(-0.0077) H12C(0.0079) H15(-0.019) H16(-0.1078) H17(-
 0.1323) H19A(0.0547) H19B(0.1037) H19C(0.0919) H20A(-0.055) H20B(-0.0677)
 H20C(-0.1282) H23(0.1957) H24(0.2615) H25(0.2879) H27A(0.168) H27B(0.1461)
 H27C(0.1018) H28A(0.2172) H28B(0.2924) H28C(0.2771) H29A(0.369) H29B(0.3274)
 H29C(0.3528) H30A(0.1685) H30B(0.1982) H30C(0.24) H31A(0.3305) H31B(0.3884)
 H31C(0.4008) H32A(0.2509) H32B(0.3123) H32C(0.2549) H35(0.4777) H36(0.5742)
 H37(0.5957) H39A(0.3358) H39B(0.3697) H39C(0.3833) H40A(0.5151) H40B(0.5755)
 H40C(0.5017) H43(0.564) H44(0.6487) H45(0.6352) H47A(0.4666) H47B(0.4108)
 H47C(0.422) H48A(0.5684) H48B(0.491) H48C(0.5496) H49A(0.428) H49B(0.3497)
 H49C(0.3877) H50A(0.3227) H50B(0.311) H50C(0.3848) H51A(0.2223) H51B(0.2337)
 H51C(0.297) H52A(0.177) H52B(0.1497) H52C(0.1478) H55(0.24) H56(0.3087)
 H57(0.3879) H59A(0.2467) H59B(0.2235) H59C(0.1829) H60A(0.4002) H60B(0.4222)
 H60C(0.4599)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.16149(2) 0.87219(2) 0.09450(2) 0.01291(5) Uani 1 1 d . . . . .
Bi2 Bi 0.12945(2) 0.62445(2) 0.41923(2) 0.01096(5) Uani 1 1 d . . . . .
Si1 Si -0.46656(7) 0.74841(6) 0.07806(5) 0.01669(17) Uani 1 1 d . . . . .
Si2 Si -0.30540(8) 0.63842(7) 0.00795(5) 0.01930(18) Uani 1 1 d . . . . .
Si3 Si -0.11641(7) 0.80938(5) 0.25332(4) 0.01138(15) Uani 1 1 d . . . . .
Si4 Si 0.11279(7) 0.80240(5) 0.33155(4) 0.01124(15) Uani 1 1 d . . . . .
Si5 Si 0.40360(8) 0.61886(6) 0.36026(5) 0.01652(17) Uani 1 1 d . . . . .
Si6 Si 0.18595(8) 0.49660(6) 0.26098(4) 0.01650(17) Uani 1 1 d . . . . .
O1 O -0.4055(2) 0.66536(16) 0.05706(12) 0.0172(5) Uani 1 1 d . . . . .
O2 O -0.00376(19) 0.77628(15) 0.27559(11) 0.0135(4) Uani 1 1 d . . . . .
O3 O 0.3153(2) 0.57512(16) 0.28950(12) 0.0184(5) Uani 1 1 d . . . . .
N1 N -0.3503(2) 0.85096(19) 0.11075(15) 0.0161(5) Uani 1 1 d . . . . .
N2 N -0.1758(2) 0.73208(19) 0.03209(14) 0.0167(5) Uani 1 1 d . . . . .
N3 N -0.0789(2) 0.87931(18) 0.19515(13) 0.0136(5) Uani 1 1 d . . . . .
N4 N 0.0832(2) 0.74375(18) 0.39721(13) 0.0132(5) Uani 1 1 d . . . . .
N5 N 0.3229(2) 0.66695(19) 0.42181(14) 0.0150(5) Uani 1 1 d . . . . .
N6 N 0.0887(2) 0.51946(18) 0.32208(14) 0.0143(5) Uani 1 1 d . . . . .
C1 C -0.3766(3) 0.9380(2) 0.12989(19) 0.0178(6) Uani 1 1 d . . . . .
C2 C -0.4149(3) 0.9654(2) 0.1955(2) 0.0236(7) Uani 1 1 d . . . . .
C3 C -0.4428(4) 1.0497(3) 0.2138(3) 0.0354(10) Uani 1 1 d . . . . .
H3 H -0.4689 1.0670 0.2570 0.042 Uiso 1 1 calc R . . . .
C4 C -0.4319(4) 1.1075(3) 0.1686(3) 0.0417(12) Uani 1 1 d . . . . .
H4 H -0.4513 1.1630 0.1810 0.050 Uiso 1 1 calc R . . . .
C5 C -0.3923(4) 1.0825(3) 0.1055(3) 0.0383(11) Uani 1 1 d . . . . .
H5 H -0.3834 1.1227 0.0759 0.046 Uiso 1 1 calc R . . . .
C6 C -0.3646(3) 0.9983(3) 0.0837(2) 0.0262(8) Uani 1 1 d . . . . .
C7 C -0.4239(3) 0.9084(3) 0.2482(2) 0.0284(8) Uani 1 1 d . . . . .
H7A H -0.3943 0.9497 0.2928 0.043 Uiso 1 1 calc GR . . . .
H7B H -0.3772 0.8664 0.2365 0.043 Uiso 1 1 calc GR . . . .
H7C H -0.5060 0.8725 0.2491 0.043 Uiso 1 1 calc GR . . . .
C8 C -0.3233(4) 0.9765(3) 0.0127(2) 0.0344(9) Uani 1 1 d . . . . .
H8A H -0.2408 1.0126 0.0134 0.052 Uiso 1 1 calc GR . . . .
H8B H -0.3708 0.9923 -0.0193 0.052 Uiso 1 1 calc GR . . . .
H8C H -0.3318 0.9106 -0.0012 0.052 Uiso 1 1 calc GR . . . .
C9 C -0.5785(4) 0.7119(3) 0.1392(2) 0.0349(9) Uani 1 1 d . . . . .
H9A H -0.6391 0.6546 0.1165 0.052 Uiso 1 1 calc GR . . . .
H9B H -0.6147 0.7604 0.1545 0.052 Uiso 1 1 calc GR . . . .
H9C H -0.5397 0.7020 0.1781 0.052 Uiso 1 1 calc GR . . . .
C10 C -0.5515(4) 0.7577(3) 0.0018(2) 0.0357(9) Uani 1 1 d . . . . .
H10A H -0.4979 0.7726 -0.0327 0.054 Uiso 1 1 calc GR . . . .
H10B H -0.5876 0.8065 0.0155 0.054 Uiso 1 1 calc GR . . . .
H10C H -0.6126 0.6988 -0.0167 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.3591(4) 0.6192(4) -0.0839(2) 0.0410(11) Uani 1 1 d . . . . .
H11A H -0.4248 0.5619 -0.0971 0.062 Uiso 1 1 calc GR . . . .
H11B H -0.2952 0.6147 -0.1124 0.062 Uiso 1 1 calc GR . . . .
H11C H -0.3848 0.6710 -0.0896 0.062 Uiso 1 1 calc GR . . . .
C12 C -0.2947(4) 0.5246(3) 0.0206(2) 0.0335(9) Uani 1 1 d . . . . .
H12A H -0.2707 0.5315 0.0681 0.050 Uiso 1 1 calc GR . . . .
H12B H -0.2367 0.5064 -0.0077 0.050 Uiso 1 1 calc GR . . . .
H12C H -0.3712 0.4770 0.0079 0.050 Uiso 1 1 calc GR . . . .
C13 C -0.0728(3) 0.7337(2) -0.00590(18) 0.0214(7) Uani 1 1 d . . . . .
C14 C 0.0069(3) 0.6865(3) 0.0109(2) 0.0254(8) Uani 1 1 d . . . . .
C15 C 0.1037(4) 0.6857(3) -0.0290(2) 0.0347(10) Uani 1 1 d . . . . .
H15 H 0.1554 0.6540 -0.0190 0.042 Uiso 1 1 calc R . . . .
C16 C 0.1247(4) 0.7298(3) -0.0820(2) 0.0405(11) Uani 1 1 d . . . . .
H16 H 0.1892 0.7274 -0.1078 0.049 Uiso 1 1 calc R . . . .
C17 C 0.0497(4) 0.7780(3) -0.0971(2) 0.0398(11) Uani 1 1 d . . . . .
H17 H 0.0654 0.8095 -0.1323 0.048 Uiso 1 1 calc R . . . .
C18 C -0.0502(4) 0.7802(3) -0.05998(18) 0.0269(8) Uani 1 1 d . . . . .
C19 C -0.0054(4) 0.6412(3) 0.0707(2) 0.0328(9) Uani 1 1 d . . . . .
H19A H -0.0461 0.5749 0.0547 0.049 Uiso 1 1 calc GR . . . .
H19B H -0.0507 0.6688 0.1037 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.0725 0.6508 0.0919 0.049 Uiso 1 1 calc GR . . . .
C20 C -0.1281(5) 0.8341(3) -0.0795(2) 0.0401(10) Uani 1 1 d . . . . .
H20A H -0.0967 0.8990 -0.0550 0.060 Uiso 1 1 calc GR . . . .
H20B H -0.2079 0.8079 -0.0677 0.060 Uiso 1 1 calc GR . . . .
H20C H -0.1293 0.8298 -0.1282 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.0193(3) 0.9655(2) 0.21103(16) 0.0152(6) Uani 1 1 d . . . . .
C22 C 0.1336(3) 0.9656(2) 0.19040(17) 0.0187(6) Uani 1 1 d . . . . .
C23 C 0.2292(3) 1.0486(3) 0.20902(19) 0.0253(8) Uani 1 1 d . . . . .
H23 H 0.3046 1.0490 0.1957 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2135(4) 1.1309(3) 0.2472(2) 0.0283(8) Uani 1 1 d . . . . .
H24 H 0.2790 1.1849 0.2615 0.034 Uiso 1 1 calc R . . . .
C25 C 0.1010(3) 1.1329(2) 0.26394(19) 0.0242(7) Uani 1 1 d . . . . .
H25 H 0.0906 1.1889 0.2879 0.029 Uiso 1 1 calc R . . . .
C26 C 0.0024(3) 1.0510(2) 0.24507(17) 0.0176(6) Uani 1 1 d . . . . .
C27 C 0.1528(3) 0.8780(3) 0.1477(2) 0.0260(8) Uani 1 1 d . . . . .
H27A H 0.1176 0.8260 0.1680 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.2370 0.8874 0.1461 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.1161 0.8648 0.1018 0.039 Uiso 1 1 calc GR . . . .
C28 C -0.1203(3) 1.0586(2) 0.25925(19) 0.0232(7) Uani 1 1 d . . . . .
H28A H -0.1618 1.0579 0.2172 0.035 Uiso 1 1 calc GR . . . .
H28B H -0.1126 1.1164 0.2924 0.035 Uiso 1 1 calc GR . . . .
H28C H -0.1647 1.0063 0.2771 0.035 Uiso 1 1 calc GR . . . .
C29 C -0.1599(3) 0.8711(2) 0.33562(16) 0.0167(6) Uani 1 1 d . . . . .
H29A H -0.1656 0.8339 0.3690 0.025 Uiso 1 1 calc GR . . . .
H29B H -0.2358 0.8797 0.3274 0.025 Uiso 1 1 calc GR . . . .
H29C H -0.1005 0.9313 0.3528 0.025 Uiso 1 1 calc GR . . . .
C30 C -0.2381(3) 0.7021(2) 0.20977(17) 0.0165(6) Uani 1 1 d . . . . .
H30A H -0.2118 0.6714 0.1685 0.025 Uiso 1 1 calc GR . . . .
H30B H -0.3068 0.7191 0.1982 0.025 Uiso 1 1 calc GR . . . .
H30C H -0.2590 0.6601 0.2400 0.025 Uiso 1 1 calc GR . . . .
C31 C 0.1622(3) 0.9322(2) 0.36712(18) 0.0208(7) Uani 1 1 d . . . . .
H31A H 0.1597 0.9631 0.3305 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.2424 0.9525 0.3884 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.1099 0.9480 0.4008 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.2292(3) 0.7663(3) 0.28134(18) 0.0197(7) Uani 1 1 d . . . . .
H32A H 0.1937 0.7054 0.2509 0.030 Uiso 1 1 calc GR . . . .
H32B H 0.2905 0.7635 0.3123 0.030 Uiso 1 1 calc GR . . . .
H32C H 0.2637 0.8114 0.2549 0.030 Uiso 1 1 calc GR . . . .
C33 C 0.0033(3) 0.7649(2) 0.44765(16) 0.0131(6) Uani 1 1 d . . . . .
C34 C -0.1200(3) 0.7133(2) 0.43771(17) 0.0161(6) Uani 1 1 d . . . . .
C35 C -0.1965(3) 0.7370(2) 0.48510(18) 0.0203(7) Uani 1 1 d . . . . .
H35 H -0.2777 0.7034 0.4777 0.024 Uiso 1 1 calc R . . . .
C36 C -0.1546(4) 0.8101(3) 0.5436(2) 0.0253(8) Uani 1 1 d . . . . .
H36 H -0.2073 0.8269 0.5742 0.030 Uiso 1 1 calc R . . . .
C37 C -0.0332(3) 0.8574(2) 0.55563(18) 0.0221(7) Uani 1 1 d . . . . .
H37 H -0.0045 0.9046 0.5957 0.027 Uiso 1 1 calc R . . . .
C38 C 0.0477(3) 0.8360(2) 0.50913(17) 0.0180(6) Uani 1 1 d . . . . .
C39 C -0.1686(3) 0.6321(2) 0.37604(18) 0.0189(6) Uani 1 1 d . . . . .
H39A H -0.1338 0.6490 0.3358 0.028 Uiso 1 1 calc GR . . . .
H39B H -0.2539 0.6171 0.3697 0.028 Uiso 1 1 calc GR . . . .
H39C H -0.1490 0.5783 0.3833 0.028 Uiso 1 1 calc GR . . . .
C40 C 0.1788(3) 0.8865(2) 0.52698(18) 0.0237(7) Uani 1 1 d . . . . .
H40A H 0.2226 0.8424 0.5151 0.036 Uiso 1 1 calc GR . . . .
H40B H 0.1935 0.9149 0.5755 0.036 Uiso 1 1 calc GR . . . .
H40C H 0.2044 0.9345 0.5017 0.036 Uiso 1 1 calc GR . . . .
C41 C 0.3886(3) 0.7183(2) 0.48708(17) 0.0168(6) Uani 1 1 d . . . . .
C42 C 0.4523(3) 0.8148(2) 0.4972(2) 0.0230(7) Uani 1 1 d . . . . .
C43 C 0.5262(4) 0.8617(3) 0.5578(2) 0.0310(8) Uani 1 1 d . . . . .
H43 H 0.5695 0.9251 0.5640 0.037 Uiso 1 1 calc R . . . .
C44 C 0.5368(3) 0.8161(3) 0.6090(2) 0.0321(9) Uani 1 1 d . . . . .
H44 H 0.5880 0.8480 0.6487 0.038 Uiso 1 1 calc R . . . .
C45 C 0.4703(3) 0.7227(3) 0.60044(19) 0.0277(8) Uani 1 1 d . . . . .
H45 H 0.4760 0.6923 0.6352 0.033 Uiso 1 1 calc R . . . .
C46 C 0.3947(3) 0.6730(3) 0.54100(18) 0.0209(7) Uani 1 1 d . . . . .
C47 C 0.4447(4) 0.8694(3) 0.4444(2) 0.0315(9) Uani 1 1 d . . . . .
H47A H 0.4332 0.9280 0.4666 0.047 Uiso 1 1 calc GR . . . .
H47B H 0.3785 0.8335 0.4108 0.047 Uiso 1 1 calc GR . . . .
H47C H 0.5174 0.8816 0.4220 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.3199(3) 0.5726(3) 0.5371(2) 0.0254(7) Uani 1 1 d . . . . .
H48A H 0.3562 0.5473 0.5684 0.038 Uiso 1 1 calc GR . . . .
H48B H 0.3147 0.5355 0.4910 0.038 Uiso 1 1 calc GR . . . .
H48C H 0.2410 0.5711 0.5496 0.038 Uiso 1 1 calc GR . . . .
C49 C 0.4537(4) 0.5244(3) 0.3843(2) 0.0295(8) Uani 1 1 d . . . . .
H49A H 0.5008 0.5492 0.4280 0.044 Uiso 1 1 calc GR . . . .
H49B H 0.5009 0.5026 0.3497 0.044 Uiso 1 1 calc GR . . . .
H49C H 0.3850 0.4729 0.3877 0.044 Uiso 1 1 calc GR . . . .
C50 C 0.5383(3) 0.7078(3) 0.3426(2) 0.0291(8) Uani 1 1 d . . . . .
H50A H 0.5146 0.7519 0.3227 0.044 Uiso 1 1 calc GR . . . .
H50B H 0.5827 0.6771 0.3110 0.044 Uiso 1 1 calc GR . . . .
H50C H 0.5875 0.7406 0.3848 0.044 Uiso 1 1 calc GR . . . .
C51 C 0.1959(4) 0.3754(2) 0.2525(2) 0.0277(8) Uani 1 1 d . . . . .
H51A H 0.2561 0.3663 0.2223 0.042 Uiso 1 1 calc GR . . . .
H51B H 0.1201 0.3299 0.2337 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.2167 0.3678 0.2970 0.042 Uiso 1 1 calc GR . . . .
C52 C 0.1480(3) 0.5082(3) 0.17324(19) 0.0272(8) Uani 1 1 d . . . . .
H52A H 0.1221 0.5626 0.1770 0.041 Uiso 1 1 calc GR . . . .
H52B H 0.0850 0.4530 0.1497 0.041 Uiso 1 1 calc GR . . . .
H52C H 0.2174 0.5150 0.1478 0.041 Uiso 1 1 calc GR . . . .
C53 C -0.0198(3) 0.4434(2) 0.32093(18) 0.0180(6) Uani 1 1 d . . . . .
C54 C -0.1186(3) 0.4283(2) 0.27430(19) 0.0226(7) Uani 1 1 d . . . . .
C55 C -0.2188(3) 0.3500(3) 0.2709(2) 0.0328(9) Uani 1 1 d . . . . .
H55 H -0.2842 0.3391 0.2400 0.039 Uiso 1 1 calc R . . . .
C56 C -0.2232(4) 0.2883(3) 0.3124(2) 0.0384(10) Uani 1 1 d . . . . .
H56 H -0.2904 0.2359 0.3087 0.046 Uiso 1 1 calc R . . . .
C57 C -0.1278(4) 0.3045(2) 0.3594(2) 0.0305(9) Uani 1 1 d . . . . .
H57 H -0.1317 0.2633 0.3879 0.037 Uiso 1 1 calc R . . . .
C58 C -0.0253(3) 0.3818(2) 0.36488(19) 0.0219(7) Uani 1 1 d . . . . .
C59 C -0.1210(4) 0.4926(3) 0.2276(2) 0.0303(8) Uani 1 1 d . . . . .
H59A H -0.0646 0.5537 0.2467 0.045 Uiso 1 1 calc GR . . . .
H59B H -0.1998 0.4980 0.2235 0.045 Uiso 1 1 calc GR . . . .
H59C H -0.1000 0.4671 0.1829 0.045 Uiso 1 1 calc GR . . . .
C60 C 0.0764(3) 0.3940(2) 0.41647(18) 0.0241(7) Uani 1 1 d . . . . .
H60A H 0.1509 0.4243 0.4002 0.036 Uiso 1 1 calc GR . . . .
H60B H 0.0761 0.3334 0.4222 0.036 Uiso 1 1 calc GR . . . .
H60C H 0.0670 0.4319 0.4599 0.036 Uiso 1 1 calc GR . . . .


_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 2.187(3) . ?
Bi1 N2 2.188(3) . ?
Bi1 N3 2.185(3) . ?
Bi2 N4 2.188(2) . ?
Bi2 N5 2.168(3) . ?
Bi2 N6 2.170(3) . ?
Si1 O1 1.625(2) . ?
Si1 N1 1.729(3) . ?
Si1 C9 1.858(4) . ?
Si1 C10 1.864(4) . ?
Si2 O1 1.635(2) . ?
Si2 N2 1.724(3) . ?
Si2 C11 1.861(4) . ?
Si2 C12 1.859(4) . ?
Si3 O2 1.644(2) . ?
Si3 N3 1.726(3) . ?
Si3 C29 1.868(3) . ?
Si3 C30 1.849(3) . ?
Si4 O2 1.647(2) . ?
Si4 N4 1.732(3) . ?
Si4 C31 1.862(3) . ?
Si4 C32 1.857(3) . ?
Si5 O3 1.624(3) . ?
Si5 N5 1.737(3) . ?
Si5 C49 1.869(4) . ?
Si5 C50 1.851(4) . ?
Si6 O3 1.630(2) . ?
Si6 N6 1.738(3) . ?
Si6 C51 1.867(4) . ?
Si6 C52 1.861(4) . ?
N1 C1 1.432(4) . ?
N2 C13 1.437(4) . ?
N3 C21 1.436(4) . ?
N4 C33 1.440(4) . ?
N5 C41 1.436(4) . ?
N6 C53 1.443(4) . ?
C1 C2 1.410(5) . ?
C3 C2 1.401(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C4 1.365(7) . ?
C5 H5 0.9300 . ?
C6 C1 1.426(5) . ?
C6 C5 1.405(6) . ?
C7 C2 1.497(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C6 1.506(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C13 1.423(5) . ?
C14 C19 1.497(6) . ?
C15 C14 1.404(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(7) . ?
C16 H16 0.9300 . ?
C17 C16 1.377(7) . ?
C17 H17 0.9300 . ?
C18 C13 1.408(5) . ?
C18 C17 1.405(6) . ?
C18 C20 1.505(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.414(5) . ?
C21 C26 1.411(5) . ?
C22 C23 1.392(5) . ?
C22 C27 1.504(5) . ?
C23 H23 0.9300 . ?
C24 C23 1.388(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C25 1.401(5) . ?
C26 C28 1.511(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.419(5) . ?
C34 C33 1.415(5) . ?
C34 C35 1.384(5) . ?
C34 C39 1.504(5) . ?
C35 H35 0.9300 . ?
C36 C35 1.390(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(6) . ?
C37 H37 0.9300 . ?
C38 C37 1.400(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C38 1.500(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 C41 1.410(5) . ?
C43 C42 1.394(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(6) . ?
C44 H44 0.9300 . ?
C45 C44 1.379(6) . ?
C45 H45 0.9300 . ?
C46 C41 1.417(5) . ?
C46 C45 1.392(5) . ?
C46 C48 1.511(5) . ?
C47 C42 1.501(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.408(5) . ?
C53 C58 1.414(5) . ?
C55 C54 1.394(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.380(7) . ?
C56 H56 0.9300 . ?
C57 C56 1.378(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.396(5) . ?
C59 C54 1.505(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C58 1.507(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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 99.24(10) . . ?
N3 Bi1 N1 104.18(10) . . ?
N3 Bi1 N2 105.23(10) . . ?
N5 Bi2 N4 104.18(10) . . ?
N5 Bi2 N6 98.18(10) . . ?
N6 Bi2 N4 104.90(10) . . ?
O1 Si1 N1 105.98(13) . . ?
O1 Si1 C9 106.63(16) . . ?
O1 Si1 C10 110.93(18) . . ?
N1 Si1 C9 115.61(17) . . ?
N1 Si1 C10 111.28(16) . . ?
C9 Si1 C10 106.4(2) . . ?
O1 Si2 N2 106.14(13) . . ?
O1 Si2 C11 109.12(17) . . ?
O1 Si2 C12 107.20(16) . . ?
N2 Si2 C11 111.91(18) . . ?
N2 Si2 C12 114.81(16) . . ?
C12 Si2 C11 107.5(2) . . ?
O2 Si3 N3 111.77(12) . . ?
O2 Si3 C29 105.57(13) . . ?
O2 Si3 C30 107.63(13) . . ?
N3 Si3 C29 112.84(14) . . ?
N3 Si3 C30 107.14(14) . . ?
C30 Si3 C29 111.84(15) . . ?
O2 Si4 N4 113.25(12) . . ?
O2 Si4 C31 107.30(13) . . ?
O2 Si4 C32 105.66(14) . . ?
N4 Si4 C31 110.69(14) . . ?
N4 Si4 C32 109.16(14) . . ?
C32 Si4 C31 110.67(16) . . ?
O3 Si5 N5 106.33(13) . . ?
O3 Si5 C49 109.58(16) . . ?
O3 Si5 C50 107.60(16) . . ?
N5 Si5 C49 113.05(16) . . ?
N5 Si5 C50 112.85(17) . . ?
C50 Si5 C49 107.29(18) . . ?
O3 Si6 N6 105.59(12) . . ?
O3 Si6 C51 110.39(16) . . ?
O3 Si6 C52 107.09(15) . . ?
N6 Si6 C51 110.51(15) . . ?
N6 Si6 C52 115.50(16) . . ?
C52 Si6 C51 107.67(18) . . ?
Si1 O1 Si2 139.88(16) . . ?
Si3 O2 Si4 144.94(15) . . ?
Si5 O3 Si6 139.18(15) . . ?
Si1 N1 Bi1 125.64(15) . . ?
C1 N1 Bi1 112.4(2) . . ?
C1 N1 Si1 118.6(2) . . ?
Si2 N2 Bi1 126.10(15) . . ?
C13 N2 Bi1 111.3(2) . . ?
C13 N2 Si2 119.8(2) . . ?
Si3 N3 Bi1 132.86(14) . . ?
C21 N3 Bi1 105.55(18) . . ?
C21 N3 Si3 121.4(2) . . ?
Si4 N4 Bi2 133.30(14) . . ?
C33 N4 Bi2 105.83(18) . . ?
C33 N4 Si4 120.6(2) . . ?
Si5 N5 Bi2 125.20(15) . . ?
C41 N5 Bi2 116.8(2) . . ?
C41 N5 Si5 115.7(2) . . ?
Si6 N6 Bi2 128.17(14) . . ?
C53 N6 Bi2 112.45(19) . . ?
C53 N6 Si6 116.0(2) . . ?
C2 C1 N1 120.0(3) . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 N1 121.2(3) . . ?
C1 C2 C7 122.0(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C7 117.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(4) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C8 123.3(3) . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C8 118.3(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 119.4(3) . . ?
C18 C13 N2 121.2(3) . . ?
C18 C13 C14 119.5(3) . . ?
C13 C14 C19 123.0(3) . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 C19 118.8(4) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C20 122.7(3) . . ?
C17 C18 C13 119.4(4) . . ?
C17 C18 C20 118.0(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 119.9(3) . . ?
C26 C21 N3 120.8(3) . . ?
C26 C21 C22 119.2(3) . . ?
C21 C22 C27 121.0(3) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 C27 119.7(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C28 121.9(3) . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 C28 118.3(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 120.6(3) . . ?
C34 C33 C38 118.9(3) . . ?
C38 C33 N4 120.5(3) . . ?
C33 C34 C39 120.4(3) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 C39 119.6(3) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C40 122.0(3) . . ?
C37 C38 C33 118.9(3) . . ?
C37 C38 C40 119.0(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N5 119.7(3) . . ?
C42 C41 C46 119.0(3) . . ?
C46 C41 N5 121.3(3) . . ?
C41 C42 C47 122.3(3) . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 C47 118.4(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.5(4) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C48 122.3(3) . . ?
C45 C46 C41 119.4(3) . . ?
C45 C46 C48 118.3(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si5 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
Si5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si6 C51 H51A 109.5 . . ?
Si6 C51 H51B 109.5 . . ?
Si6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si6 C52 H52A 109.5 . . ?
Si6 C52 H52B 109.5 . . ?
Si6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N6 120.0(3) . . ?
C54 C53 C58 120.0(3) . . ?
C58 C53 N6 119.9(3) . . ?
C53 C54 C59 123.0(3) . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 C59 118.4(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(4) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C60 123.0(3) . . ?
C57 C58 C53 119.1(4) . . ?
C57 C58 C60 117.9(3) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 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
Bi1 N1 C1 C2 -115.3(3) . . . . ?
Bi1 N1 C1 C6 64.6(4) . . . . ?
Bi1 N2 C13 C14 112.7(3) . . . . ?
Bi1 N2 C13 C18 -68.1(4) . . . . ?
Bi1 N3 C21 C22 -89.9(3) . . . . ?
Bi1 N3 C21 C26 88.0(3) . . . . ?
Bi2 N4 C33 C34 -82.5(3) . . . . ?
Bi2 N4 C33 C38 95.7(3) . . . . ?
Bi2 N5 C41 C42 -109.3(3) . . . . ?
Bi2 N5 C41 C46 73.3(3) . . . . ?
Bi2 N6 C53 C54 116.2(3) . . . . ?
Bi2 N6 C53 C58 -66.1(3) . . . . ?
Si1 N1 C1 C2 84.2(3) . . . . ?
Si1 N1 C1 C6 -95.9(3) . . . . ?
Si2 N2 C13 C14 -85.0(4) . . . . ?
Si2 N2 C13 C18 94.2(4) . . . . ?
Si3 N3 C21 C22 94.2(3) . . . . ?
Si3 N3 C21 C26 -87.9(3) . . . . ?
Si4 N4 C33 C34 92.0(3) . . . . ?
Si4 N4 C33 C38 -89.8(3) . . . . ?
Si5 N5 C41 C42 87.3(3) . . . . ?
Si5 N5 C41 C46 -90.1(3) . . . . ?
Si6 N6 C53 C54 -82.8(3) . . . . ?
Si6 N6 C53 C58 94.9(3) . . . . ?
O1 Si1 N1 Bi1 18.6(2) . . . . ?
O1 Si1 N1 C1 176.2(2) . . . . ?
O1 Si2 N2 Bi1 -15.0(2) . . . . ?
O1 Si2 N2 C13 -174.5(3) . . . . ?
O2 Si3 N3 Bi1 127.64(18) . . . . ?
O2 Si3 N3 C21 -57.7(3) . . . . ?
O2 Si4 N4 Bi2 104.84(19) . . . . ?
O2 Si4 N4 C33 -67.9(3) . . . . ?
O3 Si5 N5 Bi2 24.3(2) . . . . ?
O3 Si5 N5 C41 -173.9(2) . . . . ?
O3 Si6 N6 Bi2 -3.2(2) . . . . ?
O3 Si6 N6 C53 -160.7(2) . . . . ?
N1 Si1 O1 Si2 -57.5(3) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
N1 C1 C2 C7 2.9(5) . . . . ?
N2 Si2 O1 Si1 55.6(3) . . . . ?
N3 Si3 O2 Si4 91.6(3) . . . . ?
N3 C21 C22 C23 -176.9(3) . . . . ?
N3 C21 C22 C27 4.2(5) . . . . ?
N3 C21 C26 C25 175.9(3) . . . . ?
N3 C21 C26 C28 -6.9(5) . . . . ?
N4 Si4 O2 Si3 96.7(3) . . . . ?
N4 C33 C38 C37 177.4(3) . . . . ?
N4 C33 C38 C40 -4.9(5) . . . . ?
N5 Si5 O3 Si6 -59.6(3) . . . . ?
N6 Si6 O3 Si5 48.4(3) . . . . ?
N6 C53 C54 C55 175.3(3) . . . . ?
N6 C53 C54 C59 -4.5(5) . . . . ?
N6 C53 C58 C57 -175.3(3) . . . . ?
N6 C53 C58 C60 2.9(5) . . . . ?
C1 C6 C5 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C4 C3 C2 C1 -0.7(6) . . . . ?
C4 C3 C2 C7 177.5(4) . . . . ?
C5 C6 C1 N1 179.8(3) . . . . ?
C5 C6 C1 C2 -0.4(5) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C1 C2 C7 -176.9(3) . . . . ?
C6 C5 C4 C3 1.6(6) . . . . ?
C8 C6 C1 N1 -0.5(5) . . . . ?
C8 C6 C1 C2 179.4(3) . . . . ?
C8 C6 C5 C4 179.2(4) . . . . ?
C9 Si1 O1 Si2 178.8(3) . . . . ?
C9 Si1 N1 Bi1 136.5(2) . . . . ?
C9 Si1 N1 C1 -65.9(3) . . . . ?
C10 Si1 O1 Si2 63.4(3) . . . . ?
C10 Si1 N1 Bi1 -102.1(2) . . . . ?
C10 Si1 N1 C1 55.6(3) . . . . ?
C11 Si2 O1 Si1 -65.1(3) . . . . ?
C11 Si2 N2 Bi1 103.9(2) . . . . ?
C11 Si2 N2 C13 -55.6(3) . . . . ?
C12 Si2 O1 Si1 178.8(2) . . . . ?
C12 Si2 N2 Bi1 -133.2(2) . . . . ?
C12 Si2 N2 C13 67.2(3) . . . . ?
C13 C18 C17 C16 1.0(6) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C14 C13 N2 177.2(3) . . . . ?
C15 C14 C13 C18 -2.0(5) . . . . ?
C16 C15 C14 C13 1.3(6) . . . . ?
C16 C15 C14 C19 -176.4(4) . . . . ?
C17 C18 C13 N2 -178.3(3) . . . . ?
C17 C18 C13 C14 1.0(6) . . . . ?
C18 C17 C16 C15 -1.8(7) . . . . ?
C19 C14 C13 N2 -5.2(5) . . . . ?
C19 C14 C13 C18 175.6(3) . . . . ?
C20 C18 C13 N2 2.6(6) . . . . ?
C20 C18 C13 C14 -178.1(4) . . . . ?
C20 C18 C17 C16 -179.9(4) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C21 C26 C25 C24 2.3(5) . . . . ?
C22 C21 C26 C25 -6.2(5) . . . . ?
C22 C21 C26 C28 170.9(3) . . . . ?
C23 C24 C25 C26 2.7(6) . . . . ?
C25 C24 C23 C22 -3.8(6) . . . . ?
C26 C21 C22 C23 5.2(5) . . . . ?
C26 C21 C22 C27 -173.7(3) . . . . ?
C27 C22 C23 C24 178.7(3) . . . . ?
C28 C26 C25 C24 -174.9(3) . . . . ?
C29 Si3 O2 Si4 -31.4(3) . . . . ?
C29 Si3 N3 Bi1 -113.6(2) . . . . ?
C29 Si3 N3 C21 61.1(3) . . . . ?
C30 Si3 N3 C21 -175.4(2) . . . . ?
C30 Si3 O2 Si4 -151.0(2) . . . . ?
C30 Si3 N3 Bi1 10.0(2) . . . . ?
C31 Si4 O2 Si3 -25.7(3) . . . . ?
C31 Si4 N4 Bi2 -134.6(2) . . . . ?
C31 Si4 N4 C33 52.7(3) . . . . ?
C32 Si4 O2 Si3 -143.9(2) . . . . ?
C32 Si4 N4 Bi2 -12.6(2) . . . . ?
C32 Si4 N4 C33 174.7(2) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C33 C38 C37 C36 0.9(5) . . . . ?
C34 C33 C38 C37 -4.5(4) . . . . ?
C34 C33 C38 C40 173.3(3) . . . . ?
C35 C34 C33 N4 -177.2(3) . . . . ?
C35 C34 C33 C38 4.6(4) . . . . ?
C35 C36 C37 C38 2.6(6) . . . . ?
C37 C36 C35 C34 -2.4(5) . . . . ?
C39 C34 C33 N4 3.3(4) . . . . ?
C39 C34 C33 C38 -174.9(3) . . . . ?
C39 C34 C35 C36 178.4(3) . . . . ?
C40 C38 C37 C36 -176.9(3) . . . . ?
C41 C46 C45 C44 2.0(5) . . . . ?
C42 C43 C44 C45 -1.6(6) . . . . ?
C43 C42 C41 N5 -173.0(3) . . . . ?
C43 C42 C41 C46 4.4(5) . . . . ?
C44 C43 C42 C41 -1.3(6) . . . . ?
C44 C43 C42 C47 179.4(4) . . . . ?
C45 C46 C41 N5 172.6(3) . . . . ?
C45 C46 C41 C42 -4.8(5) . . . . ?
C46 C45 C44 C43 1.2(6) . . . . ?
C47 C42 C41 N5 6.3(5) . . . . ?
C47 C42 C41 C46 -176.2(3) . . . . ?
C48 C46 C41 N5 -8.7(5) . . . . ?
C48 C46 C41 C42 173.9(3) . . . . ?
C48 C46 C45 C44 -176.7(3) . . . . ?
C49 Si5 O3 Si6 62.9(3) . . . . ?
C49 Si5 N5 Bi2 -96.0(2) . . . . ?
C49 Si5 N5 C41 65.8(3) . . . . ?
C50 Si5 O3 Si6 179.2(2) . . . . ?
C50 Si5 N5 Bi2 142.02(18) . . . . ?
C50 Si5 N5 C41 -56.2(3) . . . . ?
C51 Si6 O3 Si5 -71.1(3) . . . . ?
C51 Si6 N6 Bi2 116.2(2) . . . . ?
C51 Si6 N6 C53 -41.3(3) . . . . ?
C52 Si6 O3 Si5 172.0(2) . . . . ?
C52 Si6 N6 Bi2 -121.26(19) . . . . ?
C52 Si6 N6 C53 81.2(3) . . . . ?
C54 C53 C58 C57 2.4(5) . . . . ?
C54 C53 C58 C60 -179.4(3) . . . . ?
C54 C55 C56 C57 1.2(6) . . . . ?
C56 C55 C54 C53 0.6(6) . . . . ?
C56 C55 C54 C59 -179.7(4) . . . . ?
C56 C57 C58 C53 -0.6(5) . . . . ?
C56 C57 C58 C60 -178.8(3) . . . . ?
C58 C53 C54 C55 -2.4(5) . . . . ?
C58 C53 C54 C59 177.9(3) . . . . ?
C58 C57 C56 C55 -1.2(6) . . . . ?
####################################################################### 
# 
# 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_Compound-3c-55mc2
_database_code_depnum_ccdc_archive 'CCDC 1528435'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H46 Al Bi Cl4 N2 O Si2, C7 H8'
_chemical_formula_sum            'C35 H54 Al Bi Cl4 N2 O Si2'
_chemical_formula_weight         952.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         c28h46n2o1si2al1cl4bi1
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'
Al Al 0.0645 0.0514 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.53512(18)
_cell_length_b                   10.83490(18)
_cell_length_c                   18.5054(3)
_cell_angle_alpha                87.1030(13)
_cell_angle_beta                 88.7719(13)
_cell_angle_gamma                75.1549(15)
_cell_volume                     2039.14(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    65467
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      40.9060
_cell_measurement_theta_min      2.8940
_exptl_absorpt_coefficient_mu    4.695
_exptl_absorpt_correction_T_max  0.4429
_exptl_absorpt_correction_T_min  0.3429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0549 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.7742.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9807
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853   37.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853  -37.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   73.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853  -77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853  -99.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853 -178.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega  -99.00  -60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228  -77.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  -85.00  -59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228  -57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega -128.00  -94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228 -178.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853   77.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
 10 omega    6.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853   77.0000  150.0000 113

#__ type_ start__ end____ width___ exp.time_
 11 omega   10.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853   57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega    6.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853   77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 13 omega  -71.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228   57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega -131.00  -57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228 -178.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 15 omega   10.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0853   57.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 16 omega -129.00  -57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228  178.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 17 omega -129.00  -55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0228  178.0000  -30.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0527368000
_diffrn_orient_matrix_UB_12      0.0241675000
_diffrn_orient_matrix_UB_13      -0.0136749000
_diffrn_orient_matrix_UB_21      0.0454659000
_diffrn_orient_matrix_UB_22      -0.0531605000
_diffrn_orient_matrix_UB_23      0.0166465000
_diffrn_orient_matrix_UB_31      0.0018628000
_diffrn_orient_matrix_UB_32      -0.0344463000
_diffrn_orient_matrix_UB_33      -0.0317632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11491
_reflns_number_total             11894
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     40.15
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0153
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0179P)²+0.5770P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0387
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 0.71787(2) 0.75403(2) 0.73245(2) 0.01726(2) Uani 1 1 d . . . . .
Cl1 Cl 0.98696(4) 0.56588(4) 0.75890(2) 0.02533(7) Uani 1 1 d . . . . .
Cl2 Cl 1.22017(5) 0.32069(4) 0.67722(2) 0.03735(10) Uani 1 1 d . . . . .
Cl3 Cl 0.95809(5) 0.25134(5) 0.77647(3) 0.04302(11) Uani 1 1 d . . . . .
Cl4 Cl 1.20695(4) 0.34627(4) 0.86485(2) 0.03390(9) Uani 1 1 d . . . . .
Si1 Si 0.68748(4) 0.62541(4) 0.90000(2) 0.01817(7) Uani 1 1 d . . . . .
Si2 Si 0.54517(4) 0.53910(4) 0.77651(2) 0.01873(7) Uani 1 1 d . . . . .
Al1 Al 1.09481(5) 0.36423(5) 0.76925(3) 0.02272(9) Uani 1 1 d . . . . .
O1 O 0.65217(11) 0.53228(10) 0.84050(5) 0.02004(19) Uani 1 1 d . . . . .
N1 N 0.69317(12) 0.76118(12) 0.84594(6) 0.0183(2) Uani 1 1 d . . . . .
N2 N 0.58886(12) 0.64143(12) 0.70877(6) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.68996(14) 0.88880(13) 0.86671(7) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.56738(14) 0.98089(14) 0.86843(7) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.56562(15) 1.10796(14) 0.87918(8) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.4859 1.1696 0.8791 0.026 Uiso 1 1 calc R U . . .
C4 C 0.68108(16) 1.14375(15) 0.88998(8) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.6785 1.2290 0.8963 0.029 Uiso 1 1 calc R U . . .
C5 C 0.79973(15) 1.05235(15) 0.89136(8) 0.0227(3) Uani 1 1 d . . . . .
H5 H 0.8763 1.0767 0.9000 0.027 Uiso 1 1 calc R U . . .
C6 C 0.80735(14) 0.92388(14) 0.88003(8) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.43794(14) 0.94583(15) 0.85965(8) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.4570 0.8524 0.8596 0.026 Uiso 1 1 calc R U . . .
C8 C 0.37257(16) 0.99963(18) 0.78788(9) 0.0282(3) Uani 1 1 d . . . . .
H8A H 0.3601 1.0907 0.7846 0.042 Uiso 1 1 calc R U . . .
H8B H 0.2890 0.9799 0.7854 0.042 Uiso 1 1 calc R U . . .
H8C H 0.4276 0.9621 0.7486 0.042 Uiso 1 1 calc R U . . .
C9 C 0.34322(16) 0.98995(18) 0.92292(9) 0.0289(3) Uani 1 1 d . . . . .
H9A H 0.3871 0.9601 0.9678 0.043 Uiso 1 1 calc R U . . .
H9B H 0.2682 0.9557 0.9194 0.043 Uiso 1 1 calc R U . . .
H9C H 0.3152 1.0816 0.9211 0.043 Uiso 1 1 calc R U . . .
C10 C 0.94078(15) 0.82888(15) 0.88059(9) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.9278 0.7444 0.8721 0.028 Uiso 1 1 calc R U . . .
C11 C 1.02958(17) 0.86206(18) 0.82002(11) 0.0325(4) Uani 1 1 d . . . . .
H11A H 0.9894 0.8610 0.7740 0.049 Uiso 1 1 calc R U . . .
H11B H 1.1132 0.8003 0.8216 0.049 Uiso 1 1 calc R U . . .
H11C H 1.0417 0.9456 0.8265 0.049 Uiso 1 1 calc R U . . .
C12 C 1.00785(19) 0.82091(19) 0.95414(10) 0.0347(4) Uani 1 1 d . . . . .
H12A H 1.0266 0.9012 0.9623 0.052 Uiso 1 1 calc R U . . .
H12B H 1.0882 0.7546 0.9543 0.052 Uiso 1 1 calc R U . . .
H12C H 0.9506 0.8020 0.9918 0.052 Uiso 1 1 calc R U . . .
C13 C 0.84426(16) 0.54035(17) 0.94272(9) 0.0268(3) Uani 1 1 d . . . . .
H13A H 0.8350 0.4623 0.9665 0.040 Uiso 1 1 calc R U . . .
H13B H 0.8675 0.5933 0.9776 0.040 Uiso 1 1 calc R U . . .
H13C H 0.9119 0.5212 0.9063 0.040 Uiso 1 1 calc R U . . .
C14 C 0.56047(16) 0.66722(16) 0.97218(8) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.4749 0.6916 0.9508 0.039 Uiso 1 1 calc R U . . .
H14B H 0.5745 0.7371 0.9980 0.039 Uiso 1 1 calc R U . . .
H14C H 0.5664 0.5946 1.0050 0.039 Uiso 1 1 calc R U . . .
C15 C 0.56259(18) 0.38065(16) 0.73965(9) 0.0280(3) Uani 1 1 d . . . . .
H15A H 0.6540 0.3400 0.7326 0.042 Uiso 1 1 calc R U . . .
H15B H 0.5181 0.3904 0.6942 0.042 Uiso 1 1 calc R U . . .
H15C H 0.5248 0.3290 0.7730 0.042 Uiso 1 1 calc R U . . .
C16 C 0.37901(15) 0.60172(17) 0.81595(9) 0.0255(3) Uani 1 1 d . . . . .
H16A H 0.3697 0.5523 0.8593 0.038 Uiso 1 1 calc R U . . .
H16B H 0.3139 0.5959 0.7817 0.038 Uiso 1 1 calc R U . . .
H16C H 0.3675 0.6894 0.8272 0.038 Uiso 1 1 calc R U . . .
C17 C 0.56674(15) 0.64279(14) 0.63155(8) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.66761(16) 0.57778(15) 0.58544(8) 0.0232(3) Uani 1 1 d . . . . .
C19 C 0.64844(17) 0.59295(17) 0.51056(8) 0.0285(3) Uani 1 1 d . . . . .
H19 H 0.7147 0.5510 0.4798 0.034 Uiso 1 1 calc R U . . .
C20 C 0.53352(18) 0.66875(18) 0.48135(9) 0.0297(3) Uani 1 1 d . . . . .
H20 H 0.5239 0.6800 0.4314 0.036 Uiso 1 1 calc R U . . .
C21 C 0.43273(16) 0.72799(17) 0.52692(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.3545 0.7770 0.5071 0.032 Uiso 1 1 calc R U . . .
C22 C 0.44605(15) 0.71571(15) 0.60209(8) 0.0215(3) Uani 1 1 d . . . . .
C23 C 0.79720(16) 0.49190(16) 0.61236(8) 0.0261(3) Uani 1 1 d . . . . .
H23 H 0.7955 0.4893 0.6654 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8180(2) 0.35486(18) 0.58780(10) 0.0382(4) Uani 1 1 d . . . . .
H24A H 0.7458 0.3216 0.6044 0.057 Uiso 1 1 calc R U . . .
H24B H 0.8983 0.3022 0.6077 0.057 Uiso 1 1 calc R U . . .
H24C H 0.8229 0.3551 0.5359 0.057 Uiso 1 1 calc R U . . .
C25 C 0.91180(18) 0.5472(2) 0.58605(10) 0.0360(4) Uani 1 1 d . . . . .
H25A H 0.9113 0.5562 0.5342 0.054 Uiso 1 1 calc R U . . .
H25B H 0.9933 0.4905 0.6017 0.054 Uiso 1 1 calc R U . . .
H25C H 0.9023 0.6293 0.6058 0.054 Uiso 1 1 calc R U . . .
C26 C 0.32690(15) 0.77104(15) 0.64868(8) 0.0231(3) Uani 1 1 d . . . . .
H26 H 0.3560 0.7701 0.6987 0.028 Uiso 1 1 calc R U . . .
C27 C 0.25347(17) 0.90822(17) 0.62601(10) 0.0304(3) Uani 1 1 d . . . . .
H27A H 0.3129 0.9622 0.6259 0.046 Uiso 1 1 calc R U . . .
H27B H 0.1829 0.9385 0.6595 0.046 Uiso 1 1 calc R U . . .
H27C H 0.2186 0.9100 0.5783 0.046 Uiso 1 1 calc R U . . .
C28 C 0.23239(18) 0.68427(19) 0.64625(10) 0.0318(4) Uani 1 1 d . . . . .
H28A H 0.1982 0.6885 0.5983 0.048 Uiso 1 1 calc R U . . .
H28B H 0.1613 0.7124 0.6798 0.048 Uiso 1 1 calc R U . . .
H28C H 0.2787 0.5978 0.6592 0.048 Uiso 1 1 calc R U . . .
C29 C 0.81456(19) 0.92115(18) 0.56760(10) 0.0340(4) Uani 1 1 d . . . . .
C30 C 0.68193(19) 0.92942(18) 0.56392(10) 0.0338(4) Uani 1 1 d . . . . .
H30 H 0.6508 0.8883 0.5279 0.041 Uiso 1 1 calc R U . . .
C31 C 0.59464(18) 0.99824(19) 0.61319(12) 0.0388(4) Uani 1 1 d . . . . .
H31 H 0.5053 1.0047 0.6091 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6384(2) 1.05717(18) 0.66807(12) 0.0424(5) Uani 1 1 d . . . . .
H32 H 0.5792 1.1030 0.7011 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7706(2) 1.0478(2) 0.67375(11) 0.0439(5) Uani 1 1 d . . . . .
H33 H 0.8012 1.0868 0.7109 0.053 Uiso 1 1 calc R U . . .
C34 C 0.85823(19) 0.9800(2) 0.62396(12) 0.0416(5) Uani 1 1 d . . . . .
H34 H 0.9475 0.9738 0.6282 0.050 Uiso 1 1 calc R U . . .
C35 C 0.9114(3) 0.8529(3) 0.51273(14) 0.0611(8) Uani 1 1 d . . . . .
H35A H 0.8685 0.8078 0.4819 0.092 Uiso 1 1 calc R U . . .
H35B H 0.9826 0.7933 0.5372 0.092 Uiso 1 1 calc R U . . .
H35C H 0.9450 0.9141 0.4841 0.092 Uiso 1 1 calc R U . . .


_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 Cl1 3.0708(4) . ?
Bi1 N1 2.1136(12) . ?
Bi1 N2 2.1111(12) . ?
Cl1 Al1 2.1900(6) . ?
Cl2 Al1 2.1290(6) . ?
Cl3 Al1 2.1134(7) . ?
Cl4 Al1 2.1214(6) . ?
Si1 O1 1.6405(11) . ?
Si1 N1 1.7499(13) . ?
Si1 C13 1.8452(16) . ?
Si1 C14 1.8585(16) . ?
Si2 O1 1.6382(11) . ?
Si2 N2 1.7632(13) . ?
Si2 C15 1.8433(16) . ?
Si2 C16 1.8557(16) . ?
N1 C1 1.4458(18) . ?
N2 C17 1.4515(18) . ?
C1 C2 1.416(2) . ?
C1 C6 1.414(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.520(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(2) . ?
C6 C10 1.515(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.528(2) . ?
C7 C9 1.535(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.532(2) . ?
C10 C12 1.535(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.411(2) . ?
C17 C22 1.418(2) . ?
C18 C19 1.400(2) . ?
C18 C23 1.520(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(2) . ?
C22 C26 1.516(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.535(2) . ?
C23 C25 1.539(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.531(2) . ?
C26 C28 1.537(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.380(3) . ?
C29 C34 1.394(3) . ?
C29 C35 1.505(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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 87.92(3) . . ?
N2 Bi1 Cl1 105.96(3) . . ?
N2 Bi1 N1 100.28(5) . . ?
Al1 Cl1 Bi1 145.44(2) . . ?
O1 Si1 N1 101.76(6) . . ?
O1 Si1 C13 107.86(7) . . ?
O1 Si1 C14 113.18(7) . . ?
N1 Si1 C13 115.07(7) . . ?
N1 Si1 C14 110.53(7) . . ?
C13 Si1 C14 108.41(8) . . ?
O1 Si2 N2 103.68(6) . . ?
O1 Si2 C15 111.06(7) . . ?
O1 Si2 C16 107.60(7) . . ?
N2 Si2 C15 108.94(7) . . ?
N2 Si2 C16 114.05(7) . . ?
C15 Si2 C16 111.26(8) . . ?
Cl2 Al1 Cl1 108.45(3) . . ?
Cl3 Al1 Cl1 108.68(3) . . ?
Cl3 Al1 Cl2 111.30(3) . . ?
Cl3 Al1 Cl4 112.11(3) . . ?
Cl4 Al1 Cl1 105.47(3) . . ?
Cl4 Al1 Cl2 110.58(3) . . ?
Si2 O1 Si1 138.90(7) . . ?
Si1 N1 Bi1 121.62(6) . . ?
C1 N1 Bi1 108.61(9) . . ?
C1 N1 Si1 129.70(9) . . ?
Si2 N2 Bi1 120.23(6) . . ?
C17 N2 Bi1 111.52(9) . . ?
C17 N2 Si2 127.20(10) . . ?
C2 C1 N1 118.61(12) . . ?
C6 C1 N1 120.85(13) . . ?
C6 C1 C2 120.39(13) . . ?
C1 C2 C7 122.25(13) . . ?
C3 C2 C1 118.72(13) . . ?
C3 C2 C7 119.03(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.08(14) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.80(14) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.50(14) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 122.67(13) . . ?
C5 C6 C1 118.40(13) . . ?
C5 C6 C10 118.91(13) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 111.70(13) . . ?
C2 C7 C9 111.67(13) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.17(13) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.0 . . ?
C6 C10 C11 111.25(14) . . ?
C6 C10 C12 111.41(13) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 110.18(14) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 120.17(13) . . ?
C18 C17 C22 120.04(13) . . ?
C22 C17 N2 119.69(13) . . ?
C17 C18 C23 123.70(13) . . ?
C19 C18 C17 118.66(14) . . ?
C19 C18 C23 117.63(14) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.55(15) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.53(15) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.40(15) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 122.65(13) . . ?
C21 C22 C17 118.67(14) . . ?
C21 C22 C26 118.45(14) . . ?
C18 C23 H23 108.2 . . ?
C18 C23 C24 111.52(14) . . ?
C18 C23 C25 110.18(14) . . ?
C24 C23 H23 108.2 . . ?
C24 C23 C25 110.31(15) . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.3 . . ?
C22 C26 C27 114.22(13) . . ?
C22 C26 C28 108.45(13) . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C28 109.22(14) . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.02(18) . . ?
C30 C29 C35 122.3(2) . . ?
C34 C29 C35 119.7(2) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.78(18) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.76(18) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.44(19) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.95(19) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.01(18) . . ?
C33 C34 H34 119.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Bi1 N1 C1 C2 89.50(13) . . . . ?
Bi1 N1 C1 C6 -86.02(13) . . . . ?
Bi1 N2 C17 C18 71.41(15) . . . . ?
Bi1 N2 C17 C22 -104.99(13) . . . . ?
Si1 N1 C1 C2 -93.73(15) . . . . ?
Si1 N1 C1 C6 90.75(16) . . . . ?
Si2 N2 C17 C18 -96.72(16) . . . . ?
Si2 N2 C17 C22 86.88(16) . . . . ?
O1 Si1 N1 Bi1 -19.40(9) . . . . ?
O1 Si1 N1 C1 164.20(12) . . . . ?
O1 Si2 N2 Bi1 -14.11(8) . . . . ?
O1 Si2 N2 C17 153.09(12) . . . . ?
N1 Si1 O1 Si2 -50.52(12) . . . . ?
N1 C1 C2 C3 -171.76(13) . . . . ?
N1 C1 C2 C7 8.8(2) . . . . ?
N1 C1 C6 C5 172.39(13) . . . . ?
N1 C1 C6 C10 -6.0(2) . . . . ?
N2 Si2 O1 Si1 69.45(12) . . . . ?
N2 C17 C18 C19 -172.81(14) . . . . ?
N2 C17 C18 C23 6.9(2) . . . . ?
N2 C17 C22 C21 172.47(14) . . . . ?
N2 C17 C22 C26 -13.1(2) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C1 C2 C7 C8 -110.79(16) . . . . ?
C1 C2 C7 C9 125.32(15) . . . . ?
C1 C6 C10 C11 116.45(16) . . . . ?
C1 C6 C10 C12 -120.19(16) . . . . ?
C2 C1 C6 C5 -3.1(2) . . . . ?
C2 C1 C6 C10 178.57(13) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C3 C2 C7 C8 69.77(17) . . . . ?
C3 C2 C7 C9 -54.12(18) . . . . ?
C3 C4 C5 C6 1.8(2) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 C10 178.66(14) . . . . ?
C5 C6 C10 C11 -61.92(18) . . . . ?
C5 C6 C10 C12 61.45(19) . . . . ?
C6 C1 C2 C3 3.8(2) . . . . ?
C6 C1 C2 C7 -175.65(13) . . . . ?
C7 C2 C3 C4 177.74(13) . . . . ?
C13 Si1 O1 Si2 -171.98(11) . . . . ?
C13 Si1 N1 Bi1 96.92(9) . . . . ?
C13 Si1 N1 C1 -79.49(14) . . . . ?
C14 Si1 O1 Si2 68.09(13) . . . . ?
C14 Si1 N1 Bi1 -139.88(8) . . . . ?
C14 Si1 N1 C1 43.72(14) . . . . ?
C15 Si2 O1 Si1 -173.69(11) . . . . ?
C15 Si2 N2 Bi1 -132.45(8) . . . . ?
C15 Si2 N2 C17 34.75(14) . . . . ?
C16 Si2 O1 Si1 -51.70(13) . . . . ?
C16 Si2 N2 Bi1 102.59(8) . . . . ?
C16 Si2 N2 C17 -90.20(13) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C17 C18 C23 C24 120.37(17) . . . . ?
C17 C18 C23 C25 -116.78(17) . . . . ?
C17 C22 C26 C27 137.45(15) . . . . ?
C17 C22 C26 C28 -100.51(17) . . . . ?
C18 C17 C22 C21 -3.9(2) . . . . ?
C18 C17 C22 C26 170.47(14) . . . . ?
C18 C19 C20 C21 -2.2(3) . . . . ?
C19 C18 C23 C24 -59.9(2) . . . . ?
C19 C18 C23 C25 62.97(19) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C21 C22 C17 1.2(2) . . . . ?
C20 C21 C22 C26 -173.43(16) . . . . ?
C21 C22 C26 C27 -48.1(2) . . . . ?
C21 C22 C26 C28 73.91(18) . . . . ?
C22 C17 C18 C19 3.6(2) . . . . ?
C22 C17 C18 C23 -176.67(15) . . . . ?
C23 C18 C19 C20 179.74(16) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C29 C34 C33 -1.7(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C34 C29 C30 C31 2.4(3) . . . . ?
C35 C29 C30 C31 -176.78(18) . . . . ?
C35 C29 C34 C33 177.52(19) . . . . ?
####################################################################### 
# 
# 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_Compound-4c-55mc17
_database_code_depnum_ccdc_archive 'CCDC 1528436'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2014-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H46 Bi N2 O Si2, Cl7 Ga2'
_chemical_formula_sum            'C28 H46 Bi Cl7 Ga2 N2 O Si2'
_chemical_formula_weight         1079.42
_chemical_melting_point          ?
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'
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'
Ga Ga 0.2307 1.6083 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.05327(18)
_cell_length_b                   10.2526(3)
_cell_length_c                   39.4446(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.9450(19)
_cell_angle_gamma                90
_cell_volume                     4060.27(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12940
_cell_measurement_temperature    281.98(10)
_cell_measurement_theta_max      32.1810
_cell_measurement_theta_min      2.8960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            31043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      281.98(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0087037000
_diffrn_orient_matrix_UB_12      0.0585416000
_diffrn_orient_matrix_UB_13      -0.0092186000
_diffrn_orient_matrix_UB_21      -0.0314155000
_diffrn_orient_matrix_UB_22      -0.0291689000
_diffrn_orient_matrix_UB_23      -0.0146171000
_diffrn_orient_matrix_UB_31      -0.0626989000
_diffrn_orient_matrix_UB_32      0.0226927000
_diffrn_orient_matrix_UB_33      0.0049951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7454
_reflns_number_total             7987
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+40.5561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.022) H4(0.024) H5(0.022) H7(0.018) H8A(0.034) H8B(0.034)
 H8C(0.034) H9A(0.036) H9B(0.036) H9C(0.036) H10(0.026) H11A(0.055) H11B(0.055)
 H11C(0.055) H12A(0.058) H12B(0.058) H12C(0.058) H13A(0.047) H13B(0.047)
 H13C(0.047) H14A(0.037) H14B(0.037) H14C(0.037) H15A(0.074) H15B(0.074)
 H15C(0.074) H16A(0.079) H16B(0.079) H16C(0.079) H19(0.022) H20(0.024)
 H21(0.022) H23(0.019) H24A(0.04) H24B(0.04) H24C(0.04) H25A(0.036) H25B(0.036)
 H25C(0.036) H26(0.02) H27A(0.041) H27B(0.041) H27C(0.041) H28A(0.042)
 H28B(0.042) H28C(0.042)
 Fixed X: H3(0.1165) H4(0.1863) H5(0.3134) H7(0.2073) H8A(0.2538) H8B(0.1382)
 H8C(0.1054) H9A(-0.0406) H9B(-0.0255) H9C(0.0081) H10(0.448) H11A(0.4925)
 H11B(0.5727) H11C(0.5868) H12A(0.2492) H12B(0.3669) H12C(0.2781) H13A(0.6509)
 H13B(0.7115) H13C(0.6056) H14A(0.4565) H14B(0.562) H14C(0.4106) H15A(0.6143)
 H15B(0.7169) H15C(0.6685) H16A(0.4137) H16B(0.5681) H16C(0.4749) H19(0.1136)
 H20(0.1635) H21(0.3072) H23(0.226) H24A(0.1856) H24B(0.2176) H24C(0.3265)
 H25A(0.0053) H25B(0.0083) H25C(-0.0119) H26(0.4793) H27A(0.3223) H27B(0.4165)
 H27C(0.2869) H28A(0.585) H28B(0.6096) H28C(0.5046)
 Fixed Y: H3(0.8662) H4(0.6826) H5(0.5293) H7(0.9634) H8A(1.0877) H8B(1.1483)
 H8C(1.0692) H9A(0.9028) H9B(0.9996) H9C(0.8514) H10(0.5474) H11A(0.433)
 H11B(0.3973) H11C(0.5364) H12A(0.4321) H12B(0.3331) H12C(0.3706) H13A(0.6949)
 H13B(0.8344) H13C(0.7806) H14A(1.0388) H14B(1.072) H14C(1.0644) H15A(0.6747)
 H15B(0.7682) H15C(0.6421) H16A(1.0074) H16B(1.0109) H16C(0.9456) H19(0.6483)
 H20(0.4307) H21(0.3389) H23(0.8757) H24A(0.8699) H24B(0.9951) H24C(0.8871)
 H25A(0.8152) H25B(0.939) H25C(0.8004) H26(0.4995) H27A(0.2716) H27B(0.3092)
 H27C(0.3903) H28A(0.4109) H28B(0.3276) H28C(0.2817)
 Fixed Z: H3(0.2347) H4(0.207) H5(0.2361) H7(0.3182) H8A(0.2694) H8B(0.2895)
 H8C(0.2561) H9A(0.2847) H9B(0.3155) H9C(0.3207) H10(0.3206) H11A(0.2569)
 H11B(0.2908) H11C(0.2749) H12A(0.3198) H12B(0.3169) H12C(0.2846) H13A(0.3223)
 H13B(0.3179) H13C(0.2909) H14A(0.3053) H14B(0.3347) H14C(0.3421) H15A(0.4594)
 H15B(0.4432) H15C(0.4238) H16A(0.4294) H16B(0.4373) H16C(0.4631) H19(0.5063)
 H20(0.5097) H21(0.4729) H23(0.4464) H24A(0.5169) H24B(0.496) H24C(0.5023)
 H25A(0.4375) H25B(0.4608) H25C(0.4766) H26(0.4089) H27A(0.4104) H27B(0.3815)
 H27C(0.3866) H28A(0.4594) H28B(0.427) H28C(0.4525)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Bi Bi 0.23319(3) 0.69733(3) 0.37092(2) 0.01723(9) Uani 1 1 d . . . . .
Si1 Si 0.4980(2) 0.8526(2) 0.33888(6) 0.0159(5) Uani 1 1 d . . . . .
Si2 Si 0.50503(19) 0.8035(2) 0.41776(5) 0.0147(4) Uani 1 1 d . . . . .
O O 0.5324(6) 0.8325(7) 0.37884(16) 0.0356(16) Uani 1 1 d . U . . .
N1 N 0.3475(6) 0.7664(6) 0.33158(15) 0.0107(13) Uani 1 1 d . . . . .
N2 N 0.3583(5) 0.7097(6) 0.41543(15) 0.0108(13) Uani 1 1 d . . . . .
C1 C 0.2953(7) 0.7403(7) 0.29720(18) 0.0092(15) Uani 1 1 d . . . . .
C2 C 0.2120(7) 0.8319(7) 0.27969(19) 0.0122(16) Uani 1 1 d . . . . .
C3 C 0.1719(8) 0.8068(8) 0.2464(2) 0.0184(17) Uani 1 1 d . . . . .
H3 H 0.1165 0.8662 0.2347 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2117(8) 0.6958(9) 0.2298(2) 0.0203(17) Uani 1 1 d . . . . .
H4 H 0.1863 0.6826 0.2070 0.024 Uiso 1 1 calc R . . . .
C5 C 0.2892(8) 0.6052(8) 0.2472(2) 0.0181(18) Uani 1 1 d . . . . .
H5 H 0.3134 0.5293 0.2361 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3325(7) 0.6239(8) 0.28092(19) 0.0125(16) Uani 1 1 d . . . . .
C7 C 0.1556(7) 0.9500(8) 0.2968(2) 0.0146(16) Uani 1 1 d . . . . .
H7 H 0.2073 0.9634 0.3182 0.018 Uiso 1 1 calc R . . . .
C8 C 0.1641(9) 1.0755(8) 0.2760(2) 0.0229(19) Uani 1 1 d . . . . .
H8A H 0.2538 1.0877 0.2694 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.1382 1.1483 0.2895 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.1054 1.0692 0.2561 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.0109(8) 0.9235(9) 0.3052(2) 0.024(2) Uani 1 1 d . . . . .
H9A H -0.0406 0.9028 0.2847 0.036 Uiso 1 1 calc GR . . . .
H9B H -0.0255 0.9996 0.3155 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.0081 0.8514 0.3207 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.4113(8) 0.5143(9) 0.2987(2) 0.0214(19) Uani 1 1 d . . . . .
H10 H 0.4480 0.5474 0.3206 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5265(10) 0.4658(11) 0.2784(2) 0.037(2) Uani 1 1 d . . . . .
H11A H 0.4925 0.4330 0.2569 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.5727 0.3973 0.2908 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.5868 0.5364 0.2749 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.3178(11) 0.4022(9) 0.3056(3) 0.039(3) Uani 1 1 d . . . . .
H12A H 0.2492 0.4321 0.3198 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.3669 0.3331 0.3169 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.2781 0.3706 0.2846 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.6327(8) 0.7822(9) 0.3146(3) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.6509 0.6949 0.3223 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.7115 0.8344 0.3179 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.6056 0.7806 0.2909 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.4796(8) 1.0280(8) 0.3291(2) 0.025(2) Uani 1 1 d . . . . .
H14A H 0.4565 1.0388 0.3053 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.5620 1.0720 0.3347 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.4106 1.0644 0.3421 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.6426(9) 0.7112(12) 0.4385(3) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.6143 0.6747 0.4594 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.7169 0.7682 0.4432 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.6685 0.6421 0.4238 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.4885(10) 0.9606(11) 0.4395(3) 0.053(3) Uani 1 1 d . U . . .
H16A H 0.4137 1.0074 0.4294 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.5681 1.0109 0.4373 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.4749 0.9456 0.4631 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.3071(7) 0.6347(8) 0.44293(19) 0.0125(16) Uani 1 1 d . . . . .
C18 C 0.2225(7) 0.6916(8) 0.46608(19) 0.0143(16) Uani 1 1 d . . . . .
C19 C 0.1703(8) 0.6120(8) 0.4909(2) 0.0181(18) Uani 1 1 d . . . . .
H19 H 0.1136 0.6483 0.5063 0.022 Uiso 1 1 calc R . . . .
C20 C 0.2007(8) 0.4819(9) 0.4932(2) 0.0201(18) Uani 1 1 d . . . . .
H20 H 0.1635 0.4307 0.5097 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2864(8) 0.4270(8) 0.4710(2) 0.0183(18) Uani 1 1 d . . . . .
H21 H 0.3072 0.3389 0.4729 0.022 Uiso 1 1 calc R . . . .
C22 C 0.3425(7) 0.5015(8) 0.44582(19) 0.0137(16) Uani 1 1 d . . . . .
C23 C 0.1835(8) 0.8341(7) 0.4655(2) 0.0155(17) Uani 1 1 d . . . . .
H23 H 0.2260 0.8757 0.4464 0.019 Uiso 1 1 calc R . . . .
C24 C 0.2329(9) 0.9030(9) 0.4982(2) 0.026(2) Uani 1 1 d . . . . .
H24A H 0.1856 0.8699 0.5169 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.2176 0.9951 0.4960 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.3265 0.8871 0.5023 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.0321(8) 0.8485(9) 0.4595(2) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.0053 0.8152 0.4375 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.0083 0.9390 0.4608 0.036 Uiso 1 1 calc GR . . . .
H25C H -0.0119 0.8004 0.4766 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.4359(7) 0.4328(8) 0.4223(2) 0.0163(17) Uani 1 1 d . . . . .
H26 H 0.4793 0.4995 0.4089 0.020 Uiso 1 1 calc R . . . .
C27 C 0.3583(9) 0.3427(9) 0.3980(2) 0.028(2) Uani 1 1 d . . . . .
H27A H 0.3223 0.2716 0.4104 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.4165 0.3092 0.3815 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.2869 0.3903 0.3866 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.5437(9) 0.3562(9) 0.4421(2) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.5850 0.4109 0.4594 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.6096 0.3276 0.4270 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.5046 0.2817 0.4525 0.042 Uiso 1 1 calc GR . . . .
Ga1 Ga -0.00344(8) 1.11449(9) 0.39588(2) 0.01553(19) Uani 1 1 d . . . . .
Ga2 Ga -0.10626(8) 1.45565(9) 0.36196(2) 0.0162(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1678(2) 0.9945(2) 0.38491(5) 0.0294(5) Uani 1 1 d . . . . .
Cl2 Cl -0.1897(2) 1.0203(3) 0.38744(7) 0.0438(7) Uani 1 1 d . . . . .
Cl3 Cl 0.0341(2) 1.2167(2) 0.44201(5) 0.0317(5) Uani 1 1 d . . . . .
Cl4 Cl 0.01425(19) 1.26646(19) 0.35317(5) 0.0176(4) Uani 1 1 d . . . . .
Cl5 Cl -0.3095(2) 1.3985(3) 0.35954(6) 0.0364(6) Uani 1 1 d . . . . .
Cl6 Cl -0.0430(2) 1.5673(2) 0.31960(5) 0.0244(5) Uani 1 1 d . . . . .
Cl7 Cl -0.0332(2) 1.5369(2) 0.40916(5) 0.0234(5) Uani 1 1 d . . . . .


_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
Bi N1 2.101(6) . ?
Bi N2 2.111(6) . ?
Si1 O 1.609(7) . ?
Si1 N1 1.763(6) . ?
Si1 C13 1.846(8) . ?
Si1 C14 1.847(9) . ?
Si2 O 1.601(6) . ?
Si2 N2 1.759(6) . ?
Si2 C15 1.833(10) . ?
Si2 C16 1.836(11) . ?
N1 C1 1.453(9) . ?
N2 C17 1.446(9) . ?
C1 C2 1.415(10) . ?
C1 C6 1.415(10) . ?
C2 C3 1.379(11) . ?
C2 C7 1.509(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(11) . ?
C6 C10 1.525(11) . ?
C7 H7 0.9800 . ?
C7 C8 1.530(11) . ?
C7 C9 1.534(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.525(11) . ?
C10 C12 1.518(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.406(10) . ?
C17 C22 1.415(11) . ?
C18 C19 1.398(11) . ?
C18 C23 1.513(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(11) . ?
C22 C26 1.526(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.534(11) . ?
C23 C25 1.535(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.519(11) . ?
C26 C28 1.523(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Ga1 Cl1 2.177(2) . ?
Ga1 Cl2 2.118(2) . ?
Ga1 Cl3 2.117(2) . ?
Ga1 Cl4 2.308(2) . ?
Ga2 Cl4 2.322(2) . ?
Ga2 Cl5 2.123(2) . ?
Ga2 Cl6 2.148(2) . ?
Ga2 Cl7 2.135(2) . ?

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 Bi N2 105.6(2) . . ?
O Si1 N1 103.6(3) . . ?
O Si1 C13 109.4(4) . . ?
O Si1 C14 110.1(4) . . ?
N1 Si1 C13 111.4(4) . . ?
N1 Si1 C14 112.2(4) . . ?
C13 Si1 C14 109.9(4) . . ?
O Si2 N2 103.7(3) . . ?
O Si2 C15 111.1(5) . . ?
O Si2 C16 108.0(5) . . ?
N2 Si2 C15 110.6(4) . . ?
N2 Si2 C16 114.1(4) . . ?
C15 Si2 C16 109.2(6) . . ?
Si2 O Si1 157.5(4) . . ?
Si1 N1 Bi 123.1(3) . . ?
C1 N1 Bi 116.2(4) . . ?
C1 N1 Si1 120.7(5) . . ?
Si2 N2 Bi 122.6(3) . . ?
C17 N2 Bi 111.9(4) . . ?
C17 N2 Si2 125.6(5) . . ?
C2 C1 N1 120.7(7) . . ?
C6 C1 N1 119.2(6) . . ?
C6 C1 C2 120.1(7) . . ?
C1 C2 C7 122.7(7) . . ?
C3 C2 C1 118.6(7) . . ?
C3 C2 C7 118.5(7) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(8) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(8) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C10 123.8(7) . . ?
C5 C6 C1 118.3(7) . . ?
C5 C6 C10 117.9(7) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 113.8(6) . . ?
C2 C7 C9 109.7(7) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.2(7) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.2 . . ?
C6 C10 C11 112.9(7) . . ?
C11 C10 H10 108.2 . . ?
C12 C10 C6 109.2(7) . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C11 109.9(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 121.2(7) . . ?
C18 C17 C22 120.4(7) . . ?
C22 C17 N2 118.4(6) . . ?
C17 C18 C23 123.7(7) . . ?
C19 C18 C17 118.4(8) . . ?
C19 C18 C23 117.9(7) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(8) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(8) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C26 123.8(7) . . ?
C21 C22 C17 118.5(7) . . ?
C21 C22 C26 117.7(7) . . ?
C18 C23 H23 108.1 . . ?
C18 C23 C24 111.0(7) . . ?
C18 C23 C25 110.5(6) . . ?
C24 C23 H23 108.1 . . ?
C24 C23 C25 111.1(7) . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.2 . . ?
C27 C26 C22 110.7(6) . . ?
C27 C26 H26 108.2 . . ?
C27 C26 C28 109.9(7) . . ?
C28 C26 C22 111.7(7) . . ?
C28 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 Ga1 Cl4 98.34(8) . . ?
Cl2 Ga1 Cl1 114.39(12) . . ?
Cl2 Ga1 Cl4 107.08(10) . . ?
Cl3 Ga1 Cl1 110.05(10) . . ?
Cl3 Ga1 Cl2 118.54(11) . . ?
Cl3 Ga1 Cl4 106.02(9) . . ?
Cl5 Ga2 Cl4 105.73(10) . . ?
Cl5 Ga2 Cl6 115.77(10) . . ?
Cl5 Ga2 Cl7 115.72(9) . . ?
Cl6 Ga2 Cl4 98.71(8) . . ?
Cl7 Ga2 Cl4 107.30(9) . . ?
Cl7 Ga2 Cl6 111.59(9) . . ?
Ga1 Cl4 Ga2 113.24(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
Bi N1 C1 C2 92.0(7) . . . . ?
Bi N1 C1 C6 -90.2(7) . . . . ?
Bi N2 C17 C18 -91.3(7) . . . . ?
Bi N2 C17 C22 87.8(7) . . . . ?
Si1 N1 C1 C2 -87.6(7) . . . . ?
Si1 N1 C1 C6 90.2(7) . . . . ?
Si2 N2 C17 C18 87.7(8) . . . . ?
Si2 N2 C17 C22 -93.2(8) . . . . ?
O Si1 N1 Bi 12.0(5) . . . . ?
O Si1 N1 C1 -168.5(6) . . . . ?
O Si2 N2 Bi -15.4(5) . . . . ?
O Si2 N2 C17 165.7(6) . . . . ?
N1 Si1 O Si2 -23.3(14) . . . . ?
N1 C1 C2 C3 175.8(6) . . . . ?
N1 C1 C2 C7 -9.5(10) . . . . ?
N1 C1 C6 C5 -175.4(6) . . . . ?
N1 C1 C6 C10 7.9(10) . . . . ?
N2 Si2 O Si1 25.2(14) . . . . ?
N2 C17 C18 C19 176.4(7) . . . . ?
N2 C17 C18 C23 -3.0(11) . . . . ?
N2 C17 C22 C21 -176.0(7) . . . . ?
N2 C17 C22 C26 2.2(11) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C1 C2 C7 C8 136.0(7) . . . . ?
C1 C2 C7 C9 -100.1(8) . . . . ?
C1 C6 C10 C11 -133.1(8) . . . . ?
C1 C6 C10 C12 104.3(9) . . . . ?
C2 C1 C6 C5 2.4(10) . . . . ?
C2 C1 C6 C10 -174.3(7) . . . . ?
C2 C3 C4 C5 2.5(12) . . . . ?
C3 C2 C7 C8 -49.3(10) . . . . ?
C3 C2 C7 C9 74.6(9) . . . . ?
C3 C4 C5 C6 -2.1(12) . . . . ?
C4 C5 C6 C1 -0.3(11) . . . . ?
C4 C5 C6 C10 176.5(7) . . . . ?
C5 C6 C10 C11 50.3(10) . . . . ?
C5 C6 C10 C12 -72.4(9) . . . . ?
C6 C1 C2 C3 -2.0(10) . . . . ?
C6 C1 C2 C7 172.7(6) . . . . ?
C7 C2 C3 C4 -175.4(7) . . . . ?
C13 Si1 O Si2 -142.2(13) . . . . ?
C13 Si1 N1 Bi 129.5(4) . . . . ?
C13 Si1 N1 C1 -51.0(7) . . . . ?
C14 Si1 O Si2 96.9(14) . . . . ?
C14 Si1 N1 Bi -106.8(5) . . . . ?
C14 Si1 N1 C1 72.7(6) . . . . ?
C15 Si2 O Si1 144.0(13) . . . . ?
C15 Si2 N2 Bi -134.6(5) . . . . ?
C15 Si2 N2 C17 46.5(8) . . . . ?
C16 Si2 O Si1 -96.2(14) . . . . ?
C16 Si2 N2 Bi 101.7(6) . . . . ?
C16 Si2 N2 C17 -77.1(8) . . . . ?
C17 C18 C19 C20 0.5(12) . . . . ?
C17 C18 C23 C24 -117.5(8) . . . . ?
C17 C18 C23 C25 118.8(8) . . . . ?
C17 C22 C26 C27 -106.5(9) . . . . ?
C17 C22 C26 C28 130.7(8) . . . . ?
C18 C17 C22 C21 3.1(11) . . . . ?
C18 C17 C22 C26 -178.7(7) . . . . ?
C18 C19 C20 C21 1.1(13) . . . . ?
C19 C18 C23 C24 63.1(9) . . . . ?
C19 C18 C23 C25 -60.6(9) . . . . ?
C19 C20 C21 C22 -0.6(13) . . . . ?
C20 C21 C22 C17 -1.5(12) . . . . ?
C20 C21 C22 C26 -179.8(7) . . . . ?
C21 C22 C26 C27 71.7(9) . . . . ?
C21 C22 C26 C28 -51.1(9) . . . . ?
C22 C17 C18 C19 -2.7(11) . . . . ?
C22 C17 C18 C23 177.9(7) . . . . ?
C23 C18 C19 C20 180.0(7) . . . . ?
