# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_bs_a
_database_code_depnum_ccdc_archive 'CCDC 1963616'
loop_
_audit_author_name
_audit_author_address
'Dr. Douglas R. Powell'
;University of Oklahoma
United States of America
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_vrf_PLAT971_Alert_2_A           
; 
Problem:   Check calcd resid. dens. 0.78A from C1C   2.53 eA-3.  
Response:  Cations were severely disordered in a large volume of space.  
;
_vrf_PLAT974_Alert_2_A           
; 
Problem:   Check calcd negative resid. dens. on Bi3  -2.01 eA-3.  
Response:  Modeled with neutral atom scattering factors; Bi is 3+.  
;
_vrf_PLAT971_Alert_2_B           
; 
Problem:   Check calcd resid. dens. 0.16A from N1G   3.25 eA-3.  
Response:  Cations were severely disordered in a large volume of space.  
;
_vrf_PLAT971_Alert_2_B_a         
; 
Problem:   Check calcd resid. dens. 0.66A from N1E   3.22 eA-3.  
Response:  Cations were severely disordered in a large volume of space.  
;
_vrf_PLAT971_Alert_2_B_b         
; 
Problem:   Check calcd resid. dens. 0.16A from N1D   2.62 eA-3.  
Response:  Cations were severely disordered in a large volume of space.  
;

_audit_creation_method           SHELXL-2018/3
#_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Bi6 I22, 4(C H6 N)'
_chemical_formula_sum            'C4 H24 Bi6 I22 N4'
_chemical_formula_weight         4173.95

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

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

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

_cell_length_a                   17.733(3)
_cell_length_b                   10.7585(12)
_cell_length_c                   21.764(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.733(5)
_cell_angle_gamma                90
_cell_volume                     3829.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.620
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    22.613
_shelx_estimated_absorpt_T_min   0.160
_shelx_estimated_absorpt_T_max   0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_process_details   'SADABS 12/1 (Sheldrick, 2015c)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon II cpad'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103503
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7259
_reflns_number_gt                6881
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0544P)²+48.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7259
_refine_ls_number_parameters     193
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_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 0.73172(2) 0.45705(3) 0.51370(2) 0.01821(9) Uani 1 1 d . . . . .
Bi2 Bi 0.45920(2) 0.49165(2) 0.37965(2) 0.01392(8) Uani 1 1 d . . . . .
Bi3 Bi 0.18318(2) 0.51087(3) 0.25029(2) 0.01459(8) Uani 1 1 d . . . . .
I1 I 0.83355(3) 0.30418(5) 0.62918(2) 0.02402(13) Uani 1 1 d . . . . .
I2 I 0.86813(4) 0.61195(8) 0.51517(3) 0.04544(19) Uani 1 1 d . . . . .
I3 I 0.74837(4) 0.28598(6) 0.41900(3) 0.03224(15) Uani 1 1 d . . . . .
I4 I 0.56497(3) 0.31830(4) 0.50540(2) 0.01638(11) Uani 1 1 d . . . . .
I5 I 0.61202(3) 0.64063(5) 0.39849(3) 0.02139(12) Uani 1 1 d . . . . .
I6 I 0.48069(4) 0.31932(5) 0.28814(3) 0.02586(13) Uani 1 1 d . . . . .
I7 I 0.30634(3) 0.34164(4) 0.38032(2) 0.01717(11) Uani 1 1 d . . . . .
I8 I 0.35731(3) 0.66854(5) 0.27679(2) 0.01942(12) Uani 1 1 d . . . . .
I9 I 0.22029(4) 0.36331(5) 0.15473(3) 0.02737(14) Uani 1 1 d . . . . .
I10 I 0.04818(4) 0.35979(6) 0.24811(3) 0.03034(14) Uani 1 1 d . . . . .
I11 I 0.08316(4) 0.69479(5) 0.15870(3) 0.02581(13) Uani 1 1 d . . . . .
N1A N 0.9877(11) 0.1513(14) 0.5335(9) 0.010 Uiso 0.316(11) 1 d D U P A -1
H1A1 H 1.009236 0.149456 0.578777 0.015 Uiso 0.316(11) 1 d R U P A -1
H1A2 H 0.936532 0.184341 0.518743 0.015 Uiso 0.316(11) 1 d R U P A -1
H1A3 H 1.019940 0.198904 0.518903 0.015 Uiso 0.316(11) 1 d R U P A -1
C1A C 0.9843(15) 0.0253(15) 0.5078(11) 0.010 Uiso 0.316(11) 1 d D U P A -1
H1A4 H 1.033703 0.008116 0.499296 0.015 Uiso 0.316(11) 1 d R U P A -1
H1A5 H 0.936094 0.017259 0.466146 0.015 Uiso 0.316(11) 1 d R U P A -1
H1A6 H 0.980407 -0.034044 0.540555 0.015 Uiso 0.316(11) 1 d R U P A -1
N1B N 0.0634(7) 0.0525(14) 0.1409(7) 0.010 Uiso 0.377(10) 1 d D U P B -2
H1B1 H 0.048073 -0.009528 0.162035 0.015 Uiso 0.377(10) 1 d R U P B -2
H1B2 H 0.038399 0.041836 0.096025 0.015 Uiso 0.377(10) 1 d R U P B -2
H1B3 H 0.048609 0.127158 0.152384 0.015 Uiso 0.377(10) 1 d R U P B -2
C1B C 0.1517(7) 0.0492(17) 0.1606(9) 0.010 Uiso 0.377(10) 1 d D U P B -2
H1B4 H 0.170980 0.131336 0.153580 0.015 Uiso 0.377(10) 1 d R U P B -2
H1B5 H 0.165632 -0.012463 0.133517 0.015 Uiso 0.377(10) 1 d R U P B -2
H1B6 H 0.177972 0.026622 0.207741 0.015 Uiso 0.377(10) 1 d R U P B -2
N1C N 0.2931(8) 0.0256(16) 0.2301(8) 0.010 Uiso 0.335(10) 1 d D U P C -3
H1C1 H 0.307977 0.099728 0.251503 0.015 Uiso 0.335(10) 1 d R U P C -3
H1C2 H 0.324700 0.009607 0.206573 0.015 Uiso 0.335(10) 1 d R U P C -3
H1C3 H 0.299987 -0.035866 0.260533 0.015 Uiso 0.335(10) 1 d R U P C -3
C1C C 0.2077(9) 0.0310(19) 0.1848(9) 0.010 Uiso 0.335(10) 1 d D U P C -3
H1C4 H 0.173212 0.039089 0.210556 0.015 Uiso 0.335(10) 1 d R U P C -3
H1C5 H 0.193289 -0.045379 0.158262 0.015 Uiso 0.335(10) 1 d R U P C -3
H1C6 H 0.199092 0.102775 0.155163 0.015 Uiso 0.335(10) 1 d R U P C -3
N1D N 0.1629(13) 0.034(2) 0.2698(8) 0.010 Uiso 0.274(11) 1 d D U P D -4
H1D1 H 0.201206 0.090538 0.293307 0.015 Uiso 0.274(11) 1 d R U P D -4
H1D2 H 0.180341 -0.043874 0.285527 0.015 Uiso 0.274(11) 1 d R U P D -4
H1D3 H 0.115010 0.050186 0.274430 0.015 Uiso 0.274(11) 1 d R U P D -4
C1D C 0.1504(15) 0.040(2) 0.1997(8) 0.010 Uiso 0.274(11) 1 d D U P D -4
H1D4 H 0.121562 0.117696 0.180536 0.015 Uiso 0.274(11) 1 d R U P D -4
H1D5 H 0.117596 -0.030774 0.175892 0.015 Uiso 0.274(11) 1 d R U P D -4
H1D6 H 0.203389 0.039145 0.195447 0.015 Uiso 0.274(11) 1 d R U P D -4
N1E N 0.4477(18) 1.054(3) 0.3972(15) 0.010 Uiso 0.185(10) 1 d D U P E -5
H1E1 H 0.439955 1.014892 0.431458 0.015 Uiso 0.185(10) 1 d R U P E -5
H1E2 H 0.398464 1.067807 0.363571 0.015 Uiso 0.185(10) 1 d R U P E -5
H1E3 H 0.473898 1.127118 0.411588 0.015 Uiso 0.185(10) 1 d R U P E -5
C1E C 0.498(2) 0.973(3) 0.3740(17) 0.010 Uiso 0.185(10) 1 d D U P E -5
H1E4 H 0.466855 0.954093 0.326901 0.015 Uiso 0.185(10) 1 d R U P E -5
H1E5 H 0.510863 0.896054 0.399833 0.015 Uiso 0.185(10) 1 d R U P E -5
H1E6 H 0.548135 1.016948 0.379149 0.015 Uiso 0.185(10) 1 d R U P E -5
N1F N 0.860(5) 0.918(8) 0.522(3) 0.010 Uiso 0.066(10) 1 d D U P F -6
H1F1 H 0.816063 0.919247 0.482332 0.015 Uiso 0.066(10) 1 d R U P F -6
H1F2 H 0.885790 0.843608 0.527052 0.015 Uiso 0.066(10) 1 d R U P F -6
H1F3 H 0.894705 0.980384 0.523096 0.015 Uiso 0.066(10) 1 d R U P F -6
C1F C 0.831(5) 0.934(9) 0.576(3) 0.010 Uiso 0.066(10) 1 d D U P F -6
H1F4 H 0.876828 0.962648 0.616083 0.015 Uiso 0.066(10) 1 d R U P F -6
H1F5 H 0.810654 0.854862 0.585503 0.015 Uiso 0.066(10) 1 d R U P F -6
H1F6 H 0.787461 0.996048 0.562964 0.015 Uiso 0.066(10) 1 d R U P F -6
N1G N 0.418(2) 0.507(3) 0.1133(15) 0.010 Uiso 0.168(10) 1 d D U P G -7
H1G1 H 0.457933 0.496313 0.154628 0.015 Uiso 0.168(10) 1 d R U P G -7
H1G2 H 0.377244 0.451599 0.106938 0.015 Uiso 0.168(10) 1 d R U P G -7
H1G3 H 0.398131 0.585792 0.109609 0.015 Uiso 0.168(10) 1 d R U P G -7
C1G C 0.452(2) 0.486(4) 0.0627(17) 0.010 Uiso 0.168(10) 1 d D U P G -7
H1G4 H 0.409225 0.499414 0.018218 0.015 Uiso 0.168(10) 1 d R U P G -7
H1G5 H 0.472515 0.401124 0.066146 0.015 Uiso 0.168(10) 1 d R U P G -7
H1G6 H 0.496531 0.545133 0.070028 0.015 Uiso 0.168(10) 1 d R U P G -7
N1H N 0.318(2) 0.468(4) -0.012(2) 0.010 Uiso 0.120(10) 1 d D U P H -9
H1H1 H 0.303651 0.390215 -0.003852 0.015 Uiso 0.120(10) 1 d R U P H -9
H1H2 H 0.292511 0.486697 -0.055497 0.015 Uiso 0.120(10) 1 d R U P H -9
H1H3 H 0.304113 0.523975 0.013321 0.015 Uiso 0.120(10) 1 d R U P H -9
C1H C 0.406(2) 0.474(5) 0.007(3) 0.010 Uiso 0.120(10) 1 d D U P H -9
H1H4 H 0.434418 0.456951 0.054730 0.015 Uiso 0.120(10) 1 d R U P H -9
H1H5 H 0.422169 0.557105 -0.002708 0.015 Uiso 0.120(10) 1 d R U P H -9
H1H6 H 0.422162 0.411868 -0.018594 0.015 Uiso 0.120(10) 1 d R U P H -9
N1J N 0.965(2) 0.045(3) 0.5224(19) 0.010 Uiso 0.159(11) 1 d D U P I -11
H1J1 H 1.010335 0.041204 0.560996 0.015 Uiso 0.159(11) 1 d R U P I -11
H1J2 H 0.949537 0.125785 0.513105 0.015 Uiso 0.159(11) 1 d R U P I -11
H1J3 H 0.976977 0.012468 0.488591 0.015 Uiso 0.159(11) 1 d R U P I -11
C1J C 0.898(2) -0.023(4) 0.529(2) 0.010 Uiso 0.159(11) 1 d D U P I -11
H1J4 H 0.919692 -0.100090 0.553428 0.015 Uiso 0.159(11) 1 d R U P I -11
H1J5 H 0.856797 -0.044041 0.484581 0.015 Uiso 0.159(11) 1 d R U P I -11
H1J6 H 0.872163 0.026509 0.553116 0.015 Uiso 0.159(11) 1 d R U P I -11


_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 I3 2.8623(7) . ?
Bi1 I2 2.9273(8) . ?
Bi1 I1 2.9622(6) . ?
Bi1 I5 3.2528(6) . ?
Bi1 I4 3.2546(7) . ?
Bi1 I7 3.4161(6) 3_666 ?
Bi2 I6 2.8522(6) . ?
Bi2 I8 2.9618(6) . ?
Bi2 I5 3.0369(7) . ?
Bi2 I7 3.1596(7) . ?
Bi2 I4 3.2433(6) . ?
Bi2 I4 3.3840(6) 3_666 ?
Bi3 I10 2.8788(7) . ?
Bi3 I11 2.8813(6) . ?
Bi3 I9 2.8873(7) . ?
Bi3 I7 3.3640(6) . ?
Bi3 I8 3.3717(7) . ?
Bi3 I1 3.3957(7) 3_666 ?
N1A C1A 1.459(4) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N1A H1A3 0.9100 . ?
C1A H1A4 0.9800 . ?
C1A H1A5 0.9800 . ?
C1A H1A6 0.9800 . ?
N1B C1B 1.455(4) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N1B H1B3 0.9100 . ?
C1B H1B4 0.9800 . ?
C1B H1B5 0.9800 . ?
C1B H1B6 0.9800 . ?
N1C C1C 1.453(4) . ?
N1C H1C1 0.9100 . ?
N1C H1C2 0.9100 . ?
N1C H1C3 0.9100 . ?
C1C H1C4 0.9800 . ?
C1C H1C5 0.9800 . ?
C1C H1C6 0.9800 . ?
N1D C1D 1.457(4) . ?
N1D H1D1 0.9100 . ?
N1D H1D2 0.9100 . ?
N1D H1D3 0.9100 . ?
C1D H1D4 0.9800 . ?
C1D H1D5 0.9800 . ?
C1D H1D6 0.9800 . ?
N1E C1E 1.456(4) . ?
N1E H1E1 0.9100 . ?
N1E H1E2 0.9100 . ?
N1E H1E3 0.9100 . ?
C1E H1E4 0.9800 . ?
C1E H1E5 0.9800 . ?
C1E H1E6 0.9800 . ?
N1F C1F 1.456(4) . ?
N1F H1F1 0.9100 . ?
N1F H1F2 0.9100 . ?
N1F H1F3 0.9100 . ?
C1F H1F4 0.9800 . ?
C1F H1F5 0.9800 . ?
C1F H1F6 0.9800 . ?
N1G C1G 1.455(4) . ?
N1G H1G1 0.9100 . ?
N1G H1G2 0.9100 . ?
N1G H1G3 0.9100 . ?
C1G H1G4 0.9800 . ?
C1G H1G5 0.9800 . ?
C1G H1G6 0.9800 . ?
N1H C1H 1.455(4) . ?
N1H H1H1 0.9100 . ?
N1H H1H2 0.9100 . ?
N1H H1H3 0.9100 . ?
C1H H1H4 0.9800 . ?
C1H H1H5 0.9800 . ?
C1H H1H6 0.9800 . ?
N1J C1J 1.456(3) . ?
N1J H1J1 0.9100 . ?
N1J H1J2 0.9100 . ?
N1J H1J3 0.9100 . ?
C1J H1J4 0.9800 . ?
C1J H1J5 0.9800 . ?
C1J H1J6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 Bi1 I2 93.39(2) . . ?
I3 Bi1 I1 93.17(2) . . ?
I2 Bi1 I1 94.39(2) . . ?
I3 Bi1 I5 93.062(19) . . ?
I2 Bi1 I5 87.31(2) . . ?
I1 Bi1 I5 173.431(18) . . ?
I3 Bi1 I4 90.54(2) . . ?
I2 Bi1 I4 172.27(2) . . ?
I1 Bi1 I4 92.027(19) . . ?
I5 Bi1 I4 85.837(17) . . ?
I3 Bi1 I7 174.956(19) . 3_666 ?
I2 Bi1 I7 90.56(2) . 3_666 ?
I1 Bi1 I7 89.651(18) . 3_666 ?
I5 Bi1 I7 83.985(17) . 3_666 ?
I4 Bi1 I7 85.178(15) . 3_666 ?
I6 Bi2 I8 95.56(2) . . ?
I6 Bi2 I5 94.83(2) . . ?
I8 Bi2 I5 90.849(18) . . ?
I6 Bi2 I7 91.006(18) . . ?
I8 Bi2 I7 93.316(18) . . ?
I5 Bi2 I7 172.470(17) . . ?
I6 Bi2 I4 91.472(19) . . ?
I8 Bi2 I4 172.871(17) . . ?
I5 Bi2 I4 89.694(17) . . ?
I7 Bi2 I4 85.400(17) . . ?
I6 Bi2 I4 176.557(17) . 3_666 ?
I8 Bi2 I4 87.481(18) . 3_666 ?
I5 Bi2 I4 86.711(17) . 3_666 ?
I7 Bi2 I4 87.207(16) . 3_666 ?
I4 Bi2 I4 85.454(17) . 3_666 ?
I10 Bi3 I11 95.20(2) . . ?
I10 Bi3 I9 95.58(2) . . ?
I11 Bi3 I9 97.47(2) . . ?
I10 Bi3 I7 88.493(19) . . ?
I11 Bi3 I7 168.412(17) . . ?
I9 Bi3 I7 93.086(19) . . ?
I10 Bi3 I8 170.987(18) . . ?
I11 Bi3 I8 92.925(19) . . ?
I9 Bi3 I8 87.204(18) . . ?
I7 Bi3 I8 82.790(16) . . ?
I10 Bi3 I1 91.329(19) . 3_666 ?
I11 Bi3 I1 85.285(18) . 3_666 ?
I9 Bi3 I1 172.283(18) . 3_666 ?
I7 Bi3 I1 83.650(17) . 3_666 ?
I8 Bi3 I1 85.452(17) . 3_666 ?
Bi1 I1 Bi3 97.091(19) . 3_666 ?
Bi2 I4 Bi1 89.994(17) . . ?
Bi2 I4 Bi2 94.547(17) . 3_666 ?
Bi1 I4 Bi2 93.080(15) . 3_666 ?
Bi2 I5 Bi1 93.789(18) . . ?
Bi2 I7 Bi3 89.936(17) . . ?
Bi2 I7 Bi1 94.185(16) . 3_666 ?
Bi3 I7 Bi1 89.509(17) . 3_666 ?
Bi2 I8 Bi3 93.259(17) . . ?
C1A N1A H1A1 109.4 . . ?
C1A N1A H1A2 109.8 . . ?
H1A1 N1A H1A2 109.5 . . ?
C1A N1A H1A3 109.1 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
N1A C1A H1A4 109.9 . . ?
N1A C1A H1A5 109.2 . . ?
H1A4 C1A H1A5 109.5 . . ?
N1A C1A H1A6 109.3 . . ?
H1A4 C1A H1A6 109.5 . . ?
H1A5 C1A H1A6 109.5 . . ?
C1B N1B H1B1 109.4 . . ?
C1B N1B H1B2 109.6 . . ?
H1B1 N1B H1B2 109.5 . . ?
C1B N1B H1B3 109.4 . . ?
H1B1 N1B H1B3 109.5 . . ?
H1B2 N1B H1B3 109.5 . . ?
N1B C1B H1B4 109.4 . . ?
N1B C1B H1B5 109.4 . . ?
H1B4 C1B H1B5 109.5 . . ?
N1B C1B H1B6 109.6 . . ?
H1B4 C1B H1B6 109.5 . . ?
H1B5 C1B H1B6 109.5 . . ?
C1C N1C H1C1 109.4 . . ?
C1C N1C H1C2 109.5 . . ?
H1C1 N1C H1C2 109.5 . . ?
C1C N1C H1C3 109.5 . . ?
H1C1 N1C H1C3 109.5 . . ?
H1C2 N1C H1C3 109.5 . . ?
N1C C1C H1C4 109.4 . . ?
N1C C1C H1C5 109.4 . . ?
H1C4 C1C H1C5 109.5 . . ?
N1C C1C H1C6 109.6 . . ?
H1C4 C1C H1C6 109.5 . . ?
H1C5 C1C H1C6 109.5 . . ?
C1D N1D H1D1 109.5 . . ?
C1D N1D H1D2 109.3 . . ?
H1D1 N1D H1D2 109.5 . . ?
C1D N1D H1D3 109.6 . . ?
H1D1 N1D H1D3 109.5 . . ?
H1D2 N1D H1D3 109.5 . . ?
N1D C1D H1D4 109.3 . . ?
N1D C1D H1D5 109.5 . . ?
H1D4 C1D H1D5 109.5 . . ?
N1D C1D H1D6 109.5 . . ?
H1D4 C1D H1D6 109.5 . . ?
H1D5 C1D H1D6 109.5 . . ?
C1E N1E H1E1 108.5 . . ?
C1E N1E H1E2 110.1 . . ?
H1E1 N1E H1E2 109.5 . . ?
C1E N1E H1E3 109.8 . . ?
H1E1 N1E H1E3 109.5 . . ?
H1E2 N1E H1E3 109.5 . . ?
N1E C1E H1E4 108.8 . . ?
N1E C1E H1E5 110.4 . . ?
H1E4 C1E H1E5 109.5 . . ?
N1E C1E H1E6 109.2 . . ?
H1E4 C1E H1E6 109.5 . . ?
H1E5 C1E H1E6 109.5 . . ?
C1F N1F H1F1 109.6 . . ?
C1F N1F H1F2 109.1 . . ?
H1F1 N1F H1F2 109.5 . . ?
C1F N1F H1F3 109.7 . . ?
H1F1 N1F H1F3 109.5 . . ?
H1F2 N1F H1F3 109.5 . . ?
N1F C1F H1F4 109.4 . . ?
N1F C1F H1F5 109.8 . . ?
H1F4 C1F H1F5 109.5 . . ?
N1F C1F H1F6 109.2 . . ?
H1F4 C1F H1F6 109.5 . . ?
H1F5 C1F H1F6 109.5 . . ?
C1G N1G H1G1 110.1 . . ?
C1G N1G H1G2 108.6 . . ?
H1G1 N1G H1G2 109.5 . . ?
C1G N1G H1G3 109.7 . . ?
H1G1 N1G H1G3 109.5 . . ?
H1G2 N1G H1G3 109.5 . . ?
N1G C1G H1G4 110.1 . . ?
N1G C1G H1G5 109.7 . . ?
H1G4 C1G H1G5 109.5 . . ?
N1G C1G H1G6 108.6 . . ?
H1G4 C1G H1G6 109.5 . . ?
H1G5 C1G H1G6 109.5 . . ?
C1H N1H H1H1 110.3 . . ?
C1H N1H H1H2 109.5 . . ?
H1H1 N1H H1H2 109.5 . . ?
C1H N1H H1H3 108.6 . . ?
H1H1 N1H H1H3 109.5 . . ?
H1H2 N1H H1H3 109.5 . . ?
N1H C1H H1H4 109.5 . . ?
N1H C1H H1H5 110.3 . . ?
H1H4 C1H H1H5 109.5 . . ?
N1H C1H H1H6 108.6 . . ?
H1H4 C1H H1H6 109.5 . . ?
H1H5 C1H H1H6 109.5 . . ?
C1J N1J H1J1 110.6 . . ?
C1J N1J H1J2 108.2 . . ?
H1J1 N1J H1J2 109.5 . . ?
C1J N1J H1J3 109.6 . . ?
H1J1 N1J H1J3 109.5 . . ?
H1J2 N1J H1J3 109.5 . . ?
N1J C1J H1J4 108.1 . . ?
N1J C1J H1J5 110.3 . . ?
H1J4 C1J H1J5 109.5 . . ?
N1J C1J H1J6 110.1 . . ?
H1J4 C1J H1J6 109.5 . . ?
H1J5 C1J H1J6 109.5 . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A^a H1A3^a I2 0.91 3.13 4.029(18) 172.0 3_766 yes
C1A^a H1A5^a I11 0.98 3.23 3.81(2) 119.7 2_645 yes
C1A^a H1A6^a I11 0.98 3.05 3.88(2) 142.8 4_666 yes
N1B^b H1B1^b I11 0.91 3.25 3.870(15) 127.5 1_545 yes
N1B^b H1B2^b I2 0.91 3.29 3.910(13) 127.1 4_465 yes
N1B^b H1B3^b I10 0.91 3.26 4.116(15) 157.9 . yes
C1B^b H1B4^b I9 0.98 2.64 3.610(17) 169.8 . yes
C1B^b H1B5^b I3 0.98 3.11 4.066(17) 164.9 2_645 yes
N1C^c H1C2^c I5 0.91 3.23 3.979(18) 140.6 2_645 yes
N1C^c H1C3^c I8 0.91 3.32 4.024(17) 136.4 1_545 yes
C1C^c H1C5^c I3 0.98 2.92 3.74(2) 142.2 2_645 yes
C1C^c H1C6^c I9 0.98 2.83 3.66(2) 142.8 . yes
C1D^d H1D5^d I11 0.98 3.01 3.90(2) 152.1 1_545 yes
N1E^e H1E3^e I4 0.91 2.91 3.77(3) 158.1 1_565 yes
C1E^e H1E4^e I6 0.98 3.32 4.05(3) 132.7 2_655 yes
C1E^e H1E5^e I5 0.98 3.29 4.05(3) 135.7 . yes
N1F^f H1F1^f I9 0.91 2.86 3.60(6) 138.9 2_655 yes
N1F^f H1F2^f I2 0.91 2.51 3.30(9) 145.3 . yes
C1F^f H1F5^f I7 0.98 3.24 4.18(9) 159.9 3_666 yes
N1G^g H1G3^g I3 0.91 3.24 4.08(3) 153.2 2_655 yes
C1H^i H1H5^i I4 0.98 2.82 3.76(6) 160.2 2_655 yes
N1J^k H1J1^k I11 0.91 3.24 3.88(4) 128.8 4_666 yes
C1J^k H1J4^k I2 0.98 3.25 3.95(4) 130.6 1_545 yes
C1J^k H1J4^k I11 0.98 3.09 3.88(4) 138.1 4_666 yes
C1J^k H1J5^k I9 0.98 2.98 3.92(4) 161.8 2_645 yes

_refine_diff_density_max         3.387
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.271



