# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_alf_122m

_database_code_depnum_ccdc_archive 'CCDC 2125604'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 As2'
_chemical_formula_weight         402.14

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'
As As -0.9300 1.0051 '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'

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

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

_cell_length_a                   8.3154(8)
_cell_length_b                   9.7984(10)
_cell_length_c                   10.2317(7)
_cell_angle_alpha                75.105(6)
_cell_angle_beta                 69.115(6)
_cell_angle_gamma                78.997(8)
_cell_volume                     748.15(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      80.39

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    5.450
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            65245
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.698
_diffrn_reflns_theta_max         80.944
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3269
_reflns_number_gt                3186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+1.0747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3269
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
As1 As 0.63614(3) 0.34755(2) 0.90670(3) 0.02341(8) Uani 1 1 d . . . . .
As2 As 0.32392(3) 0.33536(2) 0.98342(2) 0.02198(8) Uani 1 1 d . . . . .
C10 C 0.6825(3) 0.1790(2) 0.8232(2) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.5393(3) 0.1156(2) 0.8286(2) 0.0181(4) Uani 1 1 d . . . . .
C12 C 0.3655(3) 0.1698(2) 0.8959(2) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.2302(3) 0.1043(2) 0.9011(2) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.114434 0.139646 0.947264 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2622(3) -0.0146(2) 0.8386(3) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.167462 -0.058267 0.842421 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4274(3) -0.0681(2) 0.7724(2) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.446425 -0.148296 0.730635 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5710(3) -0.0046(2) 0.7656(2) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.7450(3) -0.0569(2) 0.6977(2) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.767711 -0.136083 0.653764 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8803(3) 0.0057(2) 0.6952(2) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.995959 -0.030498 0.649830 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8490(3) 0.1235(2) 0.7592(2) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.943793 0.165098 0.758274 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6251(3) 0.4872(2) 0.7329(2) 0.0210(4) Uani 1 1 d . . . . .
C21 C 0.4608(3) 0.5361(2) 0.7147(2) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.3071(3) 0.4831(2) 0.8163(2) 0.0207(4) Uani 1 1 d . . . . .
C23 C 0.1488(3) 0.5378(2) 0.7993(3) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.045925 0.502916 0.868064 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1392(3) 0.6457(2) 0.6796(3) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.029195 0.684190 0.669854 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2854(3) 0.6955(2) 0.5777(3) 0.0277(5) Uani 1 1 d . . . . .
H25 H 0.276296 0.766679 0.496976 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4505(3) 0.6420(2) 0.5915(2) 0.0224(4) Uani 1 1 d . . . . .
C27 C 0.6052(3) 0.6926(2) 0.4895(2) 0.0277(5) Uani 1 1 d . . . . .
H27 H 0.600327 0.762037 0.406503 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7613(3) 0.6421(2) 0.5097(3) 0.0308(5) Uani 1 1 d . . . . .
H28 H 0.864177 0.676219 0.440158 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7716(3) 0.5400(2) 0.6327(3) 0.0273(5) Uani 1 1 d . . . . .
H29 H 0.880883 0.507552 0.646187 0.033 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
As1 C10 1.963(2) . ?
As1 C20 1.965(2) . ?
As1 As2 2.4471(4) . ?
As2 C22 1.964(2) . ?
As2 C12 1.966(2) . ?
C10 C19 1.375(3) . ?
C10 C11 1.422(3) . ?
C11 C16 1.423(3) . ?
C11 C12 1.425(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.365(3) . ?
C15 C16 1.421(3) . ?
C16 C17 1.422(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.408(3) . ?
C20 C29 1.372(3) . ?
C20 C21 1.420(3) . ?
C21 C22 1.419(3) . ?
C21 C26 1.430(3) . ?
C22 C23 1.377(3) . ?
C23 C24 1.412(3) . ?
C24 C25 1.366(4) . ?
C25 C26 1.416(3) . ?
C26 C27 1.418(3) . ?
C27 C28 1.366(4) . ?
C28 C29 1.410(3) . ?

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
C10 As1 C20 96.09(8) . . ?
C10 As1 As2 90.87(6) . . ?
C20 As1 As2 90.54(6) . . ?
C22 As2 C12 97.62(8) . . ?
C22 As2 As1 90.26(6) . . ?
C12 As2 As1 90.17(6) . . ?
C19 C10 C11 120.28(19) . . ?
C19 C10 As1 121.22(16) . . ?
C11 C10 As1 118.49(15) . . ?
C10 C11 C16 119.09(18) . . ?
C10 C11 C12 121.42(18) . . ?
C16 C11 C12 119.49(19) . . ?
C13 C12 C11 119.81(19) . . ?
C13 C12 As2 121.17(16) . . ?
C11 C12 As2 119.01(15) . . ?
C12 C13 C14 120.5(2) . . ?
C15 C14 C13 120.9(2) . . ?
C14 C15 C16 120.5(2) . . ?
C15 C16 C17 122.3(2) . . ?
C15 C16 C11 118.8(2) . . ?
C17 C16 C11 118.9(2) . . ?
C18 C17 C16 120.6(2) . . ?
C17 C18 C19 120.4(2) . . ?
C10 C19 C18 120.6(2) . . ?
C29 C20 C21 120.2(2) . . ?
C29 C20 As1 121.13(17) . . ?
C21 C20 As1 118.60(15) . . ?
C22 C21 C20 121.51(19) . . ?
C22 C21 C26 119.43(19) . . ?
C20 C21 C26 119.05(19) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 As2 120.94(17) . . ?
C21 C22 As2 118.92(15) . . ?
C22 C23 C24 120.1(2) . . ?
C25 C24 C23 121.1(2) . . ?
C24 C25 C26 120.5(2) . . ?
C25 C26 C27 122.3(2) . . ?
C25 C26 C21 118.7(2) . . ?
C27 C26 C21 118.9(2) . . ?
C28 C27 C26 120.4(2) . . ?
C27 C28 C29 120.8(2) . . ?
C20 C29 C28 120.5(2) . . ?

_refine_diff_density_max         1.685
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_alf_065_hm

_database_code_depnum_ccdc_archive 'CCDC 2125603'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 Bi2'
_chemical_formula_weight         670.26

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   19.3995(17)
_cell_length_b                   5.1523(4)
_cell_length_c                   31.532(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.603(4)
_cell_angle_gamma                90
_cell_volume                     3116.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1017
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.23

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    22.550
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.02
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
 Crystal faces:

     H       K       L      d(mm)

   0.000  -1.000   1.000   0.05800
   1.000   0.000  -1.000   0.00500
  -1.000   0.000   1.000   0.01500
   0.000   0.000  -1.000   0.02000
   0.000   0.000   1.000   0.01300
  -1.000   1.000   0.000   0.04500
   0.000   1.000  -1.000   0.04300
   1.000   0.000   1.000   0.01000
  -1.000   0.000  -1.000   0.02000
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            17944
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3860
_reflns_number_gt                2446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3860
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.29625(3) 0.86460(11) 0.40656(2) 0.03422(15) Uani 1 1 d . . . . .
Bi2 Bi 0.26938(3) 0.74276(11) 0.31591(2) 0.03453(15) Uani 1 1 d . . . . .
C10 C 0.3784(7) 0.557(2) 0.4101(4) 0.030(3) Uani 1 1 d . . . . .
C11 C 0.4131(7) 0.491(3) 0.4482(4) 0.035(3) Uani 1 1 d . . . . .
H11 H 0.403907 0.588366 0.472359 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4619(8) 0.291(3) 0.4555(5) 0.040(4) Uani 1 1 d . . . . .
H12 H 0.484439 0.255089 0.483778 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4770(8) 0.147(3) 0.4218(5) 0.045(4) Uani 1 1 d . . . . .
H13 H 0.509700 0.009106 0.426334 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4434(7) 0.206(3) 0.3797(4) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.4592(7) 0.066(3) 0.3433(4) 0.035(4) Uani 1 1 d . . . . .
H15 H 0.492682 -0.069185 0.347424 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4276(8) 0.122(3) 0.3028(5) 0.041(4) Uani 1 1 d . . . . .
H16 H 0.439948 0.030881 0.278811 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3762(8) 0.317(3) 0.2973(5) 0.041(4) Uani 1 1 d . . . . .
H17 H 0.353098 0.352656 0.269203 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3583(8) 0.456(3) 0.3306(5) 0.040(4) Uani 1 1 d . . . . .
C19 C 0.3923(7) 0.411(3) 0.3732(4) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.2160(8) 0.552(3) 0.4129(4) 0.037(4) Uani 1 1 d . . . . .
C21 C 0.2048(8) 0.496(3) 0.4545(5) 0.041(4) Uani 1 1 d . . . . .
H21 H 0.228157 0.594045 0.477818 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1590(9) 0.294(3) 0.4621(5) 0.047(4) Uani 1 1 d . . . . .
H22 H 0.152400 0.256482 0.490676 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1235(7) 0.150(2) 0.4286(4) 0.027(3) Uani 1 1 d . . . . .
H23 H 0.092094 0.016819 0.434131 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1344(8) 0.203(3) 0.3871(5) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.0966(7) 0.064(3) 0.3504(5) 0.039(4) Uani 1 1 d . . . . .
H25 H 0.064931 -0.070739 0.354945 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1061(7) 0.124(3) 0.3109(4) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.079662 0.033555 0.287657 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1532(8) 0.313(3) 0.3016(5) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.158622 0.345071 0.272619 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1914(7) 0.454(2) 0.3335(4) 0.031(3) Uani 1 1 d . . . . .
C29 C 0.1822(7) 0.406(3) 0.3784(4) 0.033(3) 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
Bi1 C10 2.241(13) . ?
Bi1 C20 2.271(15) . ?
Bi1 Bi2 2.8964(8) . ?
Bi2 C28 2.249(14) . ?
Bi2 C18 2.264(16) . ?
C10 C11 1.331(18) . ?
C10 C19 1.440(19) . ?
C11 C12 1.40(2) . ?
C12 C13 1.36(2) . ?
C13 C14 1.42(2) . ?
C14 C15 1.427(18) . ?
C14 C19 1.44(2) . ?
C15 C16 1.36(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.36(2) . ?
C18 C19 1.42(2) . ?
C20 C21 1.391(19) . ?
C20 C29 1.400(19) . ?
C21 C22 1.41(2) . ?
C22 C23 1.39(2) . ?
C23 C24 1.386(18) . ?
C24 C29 1.449(19) . ?
C24 C25 1.46(2) . ?
C25 C26 1.324(19) . ?
C26 C27 1.40(2) . ?
C27 C28 1.363(19) . ?
C28 C29 1.477(18) . ?

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
C10 Bi1 C20 89.1(5) . . ?
C10 Bi1 Bi2 85.2(3) . . ?
C20 Bi1 Bi2 84.7(3) . . ?
C28 Bi2 C18 92.2(5) . . ?
C28 Bi2 Bi1 85.9(3) . . ?
C18 Bi2 Bi1 85.4(4) . . ?
C11 C10 C19 117.9(13) . . ?
C11 C10 Bi1 118.9(11) . . ?
C19 C10 Bi1 123.1(9) . . ?
C10 C11 C12 125.1(14) . . ?
C13 C12 C11 119.5(15) . . ?
C12 C13 C14 119.4(15) . . ?
C13 C14 C15 121.3(14) . . ?
C13 C14 C19 119.9(13) . . ?
C15 C14 C19 118.8(13) . . ?
C16 C15 C14 121.9(14) . . ?
C15 C16 C17 118.4(13) . . ?
C18 C17 C16 122.8(14) . . ?
C17 C18 C19 120.4(15) . . ?
C17 C18 Bi2 117.5(12) . . ?
C19 C18 Bi2 122.1(11) . . ?
C18 C19 C10 124.0(13) . . ?
C18 C19 C14 117.7(13) . . ?
C10 C19 C14 118.3(12) . . ?
C21 C20 C29 120.0(14) . . ?
C21 C20 Bi1 115.7(11) . . ?
C29 C20 Bi1 124.1(10) . . ?
C20 C21 C22 120.2(15) . . ?
C23 C22 C21 121.3(14) . . ?
C22 C23 C24 119.0(13) . . ?
C23 C24 C29 120.8(13) . . ?
C23 C24 C25 121.4(12) . . ?
C29 C24 C25 117.7(13) . . ?
C26 C25 C24 120.3(13) . . ?
C25 C26 C27 123.2(14) . . ?
C28 C27 C26 121.2(13) . . ?
C27 C28 C29 119.2(13) . . ?
C27 C28 Bi2 118.8(10) . . ?
C29 C28 Bi2 122.0(10) . . ?
C20 C29 C24 118.7(13) . . ?
C20 C29 C28 123.0(13) . . ?
C24 C29 C28 118.3(12) . . ?

_refine_diff_density_max         1.812
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.287

