# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_P41212
_database_code_depnum_ccdc_archive 'CCDC 2244696'
loop_
_audit_author_name
_audit_author_address
'Hang Peng'
;Nanchang University
China
;
_audit_update_record             
;
2023-05-21 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C4 H12 N2), Bi0.67 I2, 4(I)'
_chemical_formula_sum            'C8 H24 Bi0.67 I6 N4'
_chemical_formula_weight         1077.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   7.00670(10)
_cell_length_b                   7.00670(10)
_cell_length_c                   48.305(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2371.49(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7647
_cell_measurement_theta_min      2.9330
_cell_measurement_theta_max      31.1680

_exptl_crystal_description       plate
_exptl_crystal_colour            dark_red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.017
_exptl_crystal_F_000             1894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    12.786
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9672
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2085
_reflns_number_gt                2024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+24.1483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.173(11)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2085
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_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 0.14227(6) 0.14227(6) 0.5000 0.02607(13) Uani 0.6667 2 d S T P . .
C1 C 0.573(2) 0.790(2) 0.5618(3) 0.075(4) Uani 1 1 d . . . . .
H1C H 0.4750 0.8615 0.5521 0.089 Uiso 1 1 calc R U . . .
H1D H 0.6340 0.8745 0.5750 0.089 Uiso 1 1 calc R U . . .
C2 C 0.705(2) 0.723(2) 0.5433(2) 0.072(4) Uani 1 1 d . . . . .
H2D H 0.8158 0.8063 0.5430 0.086 Uiso 1 1 calc R U . . .
H2E H 0.6508 0.7203 0.5248 0.086 Uiso 1 1 calc R U . . .
C3 C 0.577(2) 0.464(2) 0.5644(3) 0.083(4) Uani 1 1 d . . . . .
H3A H 0.4962 0.4068 0.5504 0.100 Uiso 1 1 calc R U . . .
H3B H 0.6061 0.3693 0.5784 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4846(16) 0.627(2) 0.5766(2) 0.060(4) Uani 1 1 d . . . . .
H4 H 0.3494 0.6228 0.5715 0.071 Uiso 1 1 calc R U . . .
I1 I 0.10332(12) 0.15186(13) 0.56252(2) 0.0635(2) Uani 1 1 d . . . . .
I2 I 0.58235(17) 0.16733(18) 0.49759(3) 0.0426(3) Uani 0.5 1 d . . P . .
I3 I 0.70468(17) 0.18058(19) 0.49643(3) 0.0427(3) Uani 0.5 1 d . . P . .
I4 I 0.99472(9) 0.63530(11) 0.61770(2) 0.04623(17) Uani 1 1 d . . . . .
N1 N 0.7574(16) 0.5386(16) 0.55158(19) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.8522 0.5418 0.5638 0.075 Uiso 1 1 calc R U . . .
H1B H 0.7926 0.4678 0.5372 0.075 Uiso 1 1 calc R U . . .
N2 N 0.4955(14) 0.6396(14) 0.60783(18) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.5072 0.7612 0.6129 0.067 Uiso 1 1 calc R U . . .
H2B H 0.5962 0.5739 0.6138 0.067 Uiso 1 1 calc R U . . .
H2C H 0.3897 0.5910 0.6152 0.067 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 I1 3.0329(9) 7_556 ?
Bi1 I1 3.0330(9) . ?
Bi1 I3 3.0826(13) 1_455 ?
Bi1 I3 3.0826(13) 7_546 ?
Bi1 I2 3.0907(13) . ?
Bi1 I2 3.0907(13) 7_556 ?
C1 C2 1.370(18) . ?
C1 C4 1.480(19) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 N1 1.405(17) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C3 C4 1.442(18) . ?
C3 N1 1.498(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.511(13) . ?
C4 H4 0.9800 . ?
I2 I3 0.8639(17) . ?
I3 Bi1 3.0826(13) 1_655 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?

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
I1 Bi1 I1 174.50(4) 7_556 . ?
I1 Bi1 I3 88.52(3) 7_556 1_455 ?
I1 Bi1 I3 87.95(3) . 1_455 ?
I1 Bi1 I3 87.95(3) 7_556 7_546 ?
I1 Bi1 I3 88.52(3) . 7_546 ?
I3 Bi1 I3 100.16(5) 1_455 7_546 ?
I1 Bi1 I2 86.88(3) 7_556 . ?
I1 Bi1 I2 97.24(3) . . ?
I3 Bi1 I2 170.15(4) 1_455 . ?
I3 Bi1 I2 88.38(3) 7_546 . ?
I1 Bi1 I2 97.24(3) 7_556 7_556 ?
I1 Bi1 I2 86.88(3) . 7_556 ?
I3 Bi1 I2 88.38(3) 1_455 7_556 ?
I3 Bi1 I2 170.15(4) 7_546 7_556 ?
I2 Bi1 I2 83.57(5) . 7_556 ?
C2 C1 C4 109.7(12) . . ?
C2 C1 H1C 109.7 . . ?
C4 C1 H1C 109.7 . . ?
C2 C1 H1D 109.7 . . ?
C4 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
C1 C2 N1 107.6(11) . . ?
C1 C2 H2D 110.2 . . ?
N1 C2 H2D 110.2 . . ?
C1 C2 H2E 110.2 . . ?
N1 C2 H2E 110.2 . . ?
H2D C2 H2E 108.5 . . ?
C4 C3 N1 105.9(11) . . ?
C4 C3 H3A 110.6 . . ?
N1 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N1 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C3 C4 C1 102.8(10) . . ?
C3 C4 N2 115.6(11) . . ?
C1 C4 N2 114.7(11) . . ?
C3 C4 H4 107.8 . . ?
C1 C4 H4 107.8 . . ?
N2 C4 H4 107.8 . . ?
I3 I2 Bi1 176.69(15) . . ?
I2 I3 Bi1 166.85(15) . 1_655 ?
C2 N1 C3 102.6(11) . . ?
C2 N1 H1A 111.3 . . ?
C3 N1 H1A 111.3 . . ?
C2 N1 H1B 111.3 . . ?
C3 N1 H1B 111.3 . . ?
H1A N1 H1B 109.2 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 N1 -20.5(16) . . . . ?
N1 C3 C4 C1 20.4(13) . . . . ?
N1 C3 C4 N2 -105.4(12) . . . . ?
C2 C1 C4 C3 -0.9(15) . . . . ?
C2 C1 C4 N2 125.5(12) . . . . ?
C1 C2 N1 C3 32.2(14) . . . . ?
C4 C3 N1 C2 -32.7(12) . . . . ?

_refine_diff_density_max         3.047
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.301



####################################################################### 
# 
# 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_I422_420k_re
_database_code_depnum_ccdc_archive 'CCDC 2244697'
loop_
_audit_author_name
_audit_author_address
'Hang Peng'
;Nanchang University
China
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Bi1.33 I4, 4(C3 N), 4(C N), 8(I)'
_chemical_formula_sum            'C16 Bi1.33 I12 N8'
_chemical_formula_weight         2105.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

_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'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   7.1350(5)
_cell_length_b                   7.1350(5)
_cell_length_c                   24.284(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1236.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    420(2)
_cell_measurement_reflns_used    793
_cell_measurement_theta_min      3.6170
_cell_measurement_theta_max      59.4370

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    68.216
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      420(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2167
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         75.579
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             616
_reflns_number_gt                387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.495
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.939

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+37.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00054(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 83 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         616
_refine_ls_number_parameters     44
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.2234
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_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 -0.5000 -0.5000 -0.5000 0.0904(14) Uani 0.6666 8 d S TU P . .
C1 C -0.171(13) -0.09(2) -0.601(3) 0.29(2) Uani 0.25 1 d D U P . .
C2 C -0.10(2) -0.163(14) -0.652(3) 0.29(2) Uani 0.5 1 d D U P . .
C3 C 0.0000 0.0000 -0.672(2) 0.30(2) Uani 1 4 d DS TU P . .
N1 N 0.0000 0.0000 -0.582(2) 0.30(2) Uani 1 4 d DS TU P . .
N2 N 0.0000 0.0000 -0.732(3) 0.31(3) Uani 1 4 d DS TU P . .
I1 I -0.5000 -0.5000 -0.6250(2) 0.176(2) Uani 1 4 d S TU P . .
I2 I -0.5000 -0.0683(6) -0.5000 0.152(3) Uani 0.5 2 d S TU P . .
I3 I 0.0000 -0.5000 -0.7640(4) 0.172(4) Uani 0.5 2 d S TU P . .


_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 I1 3.035(5) 5_454 ?
Bi1 I1 3.035(5) . ?
Bi1 I2 3.080(4) 4_545 ?
Bi1 I2 3.080(4) 3_455 ?
Bi1 I2 3.080(4) 2_445 ?
Bi1 I2 3.080(4) . ?
C1 C2 1.45(3) . ?
C1 N1 1.45(3) . ?
C1 C2 1.81(9) 4 ?
C1 C1 1.94(3) 4 ?
C1 C1 1.94(3) 3 ?
C2 C3 1.45(3) . ?
C2 C1 1.81(9) 3 ?
C2 C2 1.93(3) 4 ?
C2 C2 1.93(3) 3 ?
C3 C2 1.45(3) 2 ?
C3 C2 1.45(3) 3 ?
C3 C2 1.45(3) 4 ?
C3 N2 1.46(3) . ?
N1 C1 1.45(3) 2 ?
N1 C1 1.45(3) 3 ?
N1 C1 1.45(3) 4 ?
I2 I2 0.974(9) 2_455 ?
I3 I3 0.679(18) 15_543 ?

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
I1 Bi1 I1 180.0 5_454 . ?
I1 Bi1 I2 90.000(1) 5_454 4_545 ?
I1 Bi1 I2 90.000(1) . 4_545 ?
I1 Bi1 I2 90.000(1) 5_454 3_455 ?
I1 Bi1 I2 90.000(1) . 3_455 ?
I2 Bi1 I2 180.0 4_545 3_455 ?
I1 Bi1 I2 90.000(1) 5_454 2_445 ?
I1 Bi1 I2 90.000(1) . 2_445 ?
I2 Bi1 I2 90.000(1) 4_545 2_445 ?
I2 Bi1 I2 90.000(2) 3_455 2_445 ?
I1 Bi1 I2 90.0 5_454 . ?
I1 Bi1 I2 90.000(1) . . ?
I2 Bi1 I2 90.000(2) 4_545 . ?
I2 Bi1 I2 90.0 3_455 . ?
I2 Bi1 I2 180.0 2_445 . ?
C2 C1 N1 98(2) . . ?
C2 C1 C2 72(3) . 4 ?
N1 C1 C2 84(3) . 4 ?
C2 C1 C1 104.4(13) . 4 ?
N1 C1 C1 48.1(4) . 4 ?
C2 C1 C1 45.3(16) 4 4 ?
C2 C1 C1 63(4) . 3 ?
N1 C1 C1 48.1(4) . 3 ?
C2 C1 C1 101.5(15) 4 3 ?
C1 C1 C1 90.00(10) 4 3 ?
C3 C2 C1 99(2) . . ?
C3 C2 C1 84(3) . 3 ?
C1 C2 C1 72(3) . 3 ?
C3 C2 C2 48.2(4) . 4 ?
C1 C2 C2 63(4) . 4 ?
C1 C2 C2 101.8(15) 3 4 ?
C3 C2 C2 48.2(4) . 3 ?
C1 C2 C2 104.8(13) . 3 ?
C1 C2 C2 45.4(16) 3 3 ?
C2 C2 C2 90.00(5) 4 3 ?
C2 C3 C2 141(3) . 2 ?
C2 C3 C2 83.7(9) . 3 ?
C2 C3 C2 83.7(9) 2 3 ?
C2 C3 C2 83.7(9) . 4 ?
C2 C3 C2 83.7(9) 2 4 ?
C2 C3 C2 141(3) 3 4 ?
C2 C3 N2 109.4(14) . . ?
C2 C3 N2 109.4(14) 2 . ?
C2 C3 N2 109.4(14) 3 . ?
C2 C3 N2 109.4(14) 4 . ?
C1 N1 C1 142(3) . 2 ?
C1 N1 C1 83.8(9) . 3 ?
C1 N1 C1 83.8(9) 2 3 ?
C1 N1 C1 83.8(9) . 4 ?
C1 N1 C1 83.8(9) 2 4 ?
C1 N1 C1 142(3) 3 4 ?
I2 I2 Bi1 180.0 2_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -47(5) . . . . ?
C2 C1 C2 C3 33.4(17) 4 . . . ?
C1 C1 C2 C3 2(5) 4 . . . ?
C1 C1 C2 C3 -81(4) 3 . . . ?
N1 C1 C2 C1 33.7(17) . . . 3 ?
C2 C1 C2 C1 114(2) 4 . . 3 ?
C1 C1 C2 C1 82.4(16) 4 . . 3 ?
N1 C1 C2 C2 -80(4) . . . 4 ?
C1 C1 C2 C2 -32(4) 4 . . 4 ?
C1 C1 C2 C2 -114(2) 3 . . 4 ?
N1 C1 C2 C2 2(5) . . . 3 ?
C2 C1 C2 C2 82.3(17) 4 . . 3 ?
C1 C1 C2 C2 51(5) 4 . . 3 ?
C1 C1 C2 C2 -32(4) 3 . . 3 ?
C1 C2 C3 C2 30(3) . . . 2 ?
C1 C2 C3 C2 -40.1(8) 3 . . 2 ?
C2 C2 C3 C2 71.6(12) 4 . . 2 ?
C2 C2 C3 C2 -71.6(12) 3 . . 2 ?
C1 C2 C3 C2 102(3) . . . 3 ?
C1 C2 C3 C2 31.5(15) 3 . . 3 ?
C2 C2 C3 C2 143(2) 4 . . 3 ?
C1 C2 C3 C2 -41(4) . . . 4 ?
C1 C2 C3 C2 -111.7(14) 3 . . 4 ?
C2 C2 C3 C2 -143(2) 3 . . 4 ?
C1 C2 C3 N2 -150(3) . . . . ?
C1 C2 C3 N2 139.9(8) 3 . . . ?
C2 C2 C3 N2 -108.4(12) 4 . . . ?
C2 C2 C3 N2 108.4(12) 3 . . . ?
C2 C1 N1 C1 30(3) . . . 2 ?
C2 C1 N1 C1 -40.0(8) 4 . . 2 ?
C1 C1 N1 C1 -71.8(12) 4 . . 2 ?
C1 C1 N1 C1 71.8(12) 3 . . 2 ?
C2 C1 N1 C1 -42(4) . . . 3 ?
C2 C1 N1 C1 -111.8(14) 4 . . 3 ?
C1 C1 N1 C1 -144(2) 4 . . 3 ?
C2 C1 N1 C1 102(3) . . . 4 ?
C2 C1 N1 C1 31.8(15) 4 . . 4 ?
C1 C1 N1 C1 144(2) 3 . . 4 ?

_refine_diff_density_max         2.025
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.222



