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

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

data_malo_001m
_database_code_depnum_ccdc_archive 'CCDC 1479636'
_audit_update_record             
;
2016-05-13 deposited with the CCDC.
2016-09-01 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         ?
_chemical_formula_sum            'C24 H45 Bi3 I12 N6'
_chemical_formula_weight         2567.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           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                   17.5900(9)
_cell_length_b                   15.9186(7)
_cell_length_c                   19.3836(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.503(3)
_cell_angle_gamma                90
_cell_volume                     5392.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.22

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_F_000             4464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    16.658
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   
; 
  Crystal faces:

     H       K       L      d(mm)

   1.000   0.000   0.000   0.02300
  -1.000   0.000   0.000   0.01000
   0.000  -1.000  -1.000   0.04700
   0.000   1.000   1.000   0.03200
   0.000   2.000   1.000   0.02300
   0.000  -2.000  -1.000   0.04400
   0.000   0.000   1.000   0.05000
  -1.000   5.000  -5.000   0.01300
;
_diffrn_ambient_temperature      100(1)
_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 series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            87677
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13458
_reflns_number_gt                8222
_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 D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_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.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 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)+(0.0188P)²+33.2136P] 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         13458
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Bi11 Bi 0.0000 1.0000 0.0000 0.01439(13) Uani 1 2 d S . P . .
Bi12 Bi 0.01767(3) 0.97235(3) 0.21115(2) 0.01555(10) Uani 1 1 d . . . . .
Bi21 Bi 0.5000 0.5000 0.0000 0.01538(13) Uani 1 2 d S . P . .
Bi22 Bi 0.53106(3) 0.73520(3) 0.07948(2) 0.01641(10) Uani 1 1 d . . . . .
I11 I 0.05887(4) 1.13198(4) 0.10790(3) 0.01832(17) Uani 1 1 d . . . . .
I12 I -0.13217(4) 0.96763(5) 0.08754(4) 0.01970(17) Uani 1 1 d . . . . .
I13 I 0.08910(5) 0.86294(5) 0.08723(4) 0.02123(18) Uani 1 1 d . . . . .
I14 I 0.16559(4) 0.98479(5) 0.29583(4) 0.02182(18) Uani 1 1 d . . . . .
I15 I -0.06186(5) 1.07445(5) 0.30552(4) 0.02337(18) Uani 1 1 d . . . . .
I16 I -0.02100(5) 0.81356(5) 0.26923(4) 0.02261(18) Uani 1 1 d . . . . .
I21 I 0.63840(5) 0.56031(5) 0.09786(4) 0.02067(17) Uani 1 1 d . . . . .
I22 I 0.39643(5) 0.59335(5) 0.09239(4) 0.02331(18) Uani 1 1 d . . . . .
I23 I 0.51841(5) 0.66177(5) -0.08326(4) 0.02183(18) Uani 1 1 d . . . . .
I24 I 0.53230(5) 0.77835(5) 0.22465(3) 0.02070(17) Uani 1 1 d . . . . .
I25 I 0.42182(5) 0.86717(5) 0.03061(4) 0.02571(19) Uani 1 1 d . . . . .
I26 I 0.66929(5) 0.82863(5) 0.06037(4) 0.02214(18) Uani 1 1 d . . . . .
N11 N 0.2746(6) 0.7836(6) 0.2482(5) 0.026(2) Uani 1 1 d . . . . .
N12 N 0.2244(6) 0.7488(6) 0.3385(5) 0.027(2) Uani 1 1 d . . . . .
N21 N 0.6584(6) 0.5413(6) 0.3593(5) 0.021(2) Uani 1 1 d . . . . .
N22 N 0.5382(6) 0.5664(6) 0.3281(5) 0.019(2) Uani 1 1 d . . . . .
N31 N 0.8695(6) 0.6709(6) 0.0389(5) 0.023(2) Uani 1 1 d . . . . .
N32 N 0.8144(6) 0.6218(6) -0.0577(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.2849(8) 0.7960(8) 0.1745(6) 0.035(3) Uani 1 1 d . . . . .
H11A H 0.2683 0.7454 0.1482 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3390 0.8068 0.1702 0.052 Uiso 1 1 calc R U . . .
H11C H 0.2541 0.8440 0.1562 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2125(8) 0.7569(7) 0.2707(6) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.1659 0.7450 0.2427 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3299(8) 0.7948(7) 0.3009(6) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.3805 0.8141 0.2975 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2994(8) 0.7729(7) 0.3607(7) 0.028(3) Uani 1 1 d . . . . .
H14 H 0.3240 0.7741 0.4070 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1696(8) 0.7190(8) 0.3851(7) 0.035(3) Uani 1 1 d . . . . .
H15A H 0.1951 0.6767 0.4172 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1263 0.6910 0.3570 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1380(7) 0.7894(8) 0.4277(6) 0.031(3) Uani 1 1 d . . . . .
H16A H 0.1169 0.8344 0.3958 0.037 Uiso 1 1 calc R U . . .
H16B H 0.0956 0.7669 0.4516 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1982(8) 0.8270(9) 0.4813(7) 0.045(4) Uani 1 1 d . . . . .
H17A H 0.2360 0.8591 0.4578 0.054 Uiso 1 1 calc R U . . .
H17B H 0.2255 0.7815 0.5088 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1586(10) 0.8857(11) 0.5298(9) 0.068(6) Uani 1 1 d . . . . .
H18A H 0.1278 0.9274 0.5020 0.103 Uiso 1 1 calc R U . . .
H18B H 0.1975 0.9144 0.5616 0.103 Uiso 1 1 calc R U . . .
H18C H 0.1254 0.8525 0.5567 0.103 Uiso 1 1 calc R U . . .
C21 C 0.7322(7) 0.5349(8) 0.4009(7) 0.032(3) Uani 1 1 d . . . . .
H21A H 0.7417 0.5859 0.4288 0.048 Uiso 1 1 calc R U . . .
H21B H 0.7725 0.5284 0.3702 0.048 Uiso 1 1 calc R U . . .
H21C H 0.7323 0.4860 0.4316 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5940(7) 0.5733(7) 0.3794(6) 0.022(3) Uani 1 1 d . . . . .
H22 H 0.5892 0.5972 0.4237 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6427(8) 0.5122(8) 0.2931(6) 0.032(3) Uani 1 1 d . . . . .
H23 H 0.6775 0.4862 0.2656 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5668(8) 0.5280(8) 0.2741(6) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.5389 0.5144 0.2307 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4580(7) 0.5919(6) 0.3291(6) 0.024(3) Uani 1 1 d . . . . .
H25A H 0.4381 0.6150 0.2832 0.029 Uiso 1 1 calc R U . . .
H25B H 0.4552 0.6368 0.3642 0.029 Uiso 1 1 calc R U . . .
C26 C 0.4089(7) 0.5189(7) 0.3462(6) 0.025(3) Uani 1 1 d . . . . .
H26A H 0.4261 0.4992 0.3939 0.030 Uiso 1 1 calc R U . . .
H26B H 0.4158 0.4721 0.3139 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3246(7) 0.5416(8) 0.3412(7) 0.028(3) Uani 1 1 d . . . . .
H27A H 0.3185 0.5902 0.3719 0.034 Uiso 1 1 calc R U . . .
H27B H 0.2964 0.4938 0.3587 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2886(8) 0.5633(9) 0.2681(8) 0.047(4) Uani 1 1 d . . . . .
H28A H 0.3131 0.6138 0.2518 0.070 Uiso 1 1 calc R U . . .
H28B H 0.2338 0.5738 0.2687 0.070 Uiso 1 1 calc R U . . .
H28C H 0.2958 0.5164 0.2368 0.070 Uiso 1 1 calc R U . . .
C31 C 0.8801(9) 0.7103(8) 0.1078(6) 0.039(4) Uani 1 1 d . . . . .
H31A H 0.8343 0.7425 0.1151 0.059 Uiso 1 1 calc R U . . .
H31B H 0.9244 0.7480 0.1107 0.059 Uiso 1 1 calc R U . . .
H31C H 0.8888 0.6667 0.1435 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8037(8) 0.6570(7) 0.0028(6) 0.029(3) Uani 1 1 d . . . . .
H32 H 0.7552 0.6700 0.0173 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9259(8) 0.6452(8) 0.0002(7) 0.035(3) Uani 1 1 d . . . . .
H33 H 0.9795 0.6491 0.0131 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8910(9) 0.6136(8) -0.0590(6) 0.037(4) Uani 1 1 d . . . . .
H34 H 0.9155 0.5896 -0.0955 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7533(8) 0.5982(7) -0.1134(6) 0.034(3) Uani 1 1 d . . . . .
H35A H 0.7581 0.5377 -0.1239 0.040 Uiso 1 1 calc R U . . .
H35B H 0.7030 0.6068 -0.0962 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7551(8) 0.6462(7) -0.1778(6) 0.033(3) Uani 1 1 d . . . . .
H36A H 0.7144 0.6248 -0.2129 0.040 Uiso 1 1 calc R U . . .
H36B H 0.8048 0.6363 -0.1957 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7441(8) 0.7403(7) -0.1693(6) 0.032(3) Uani 1 1 d . . . . .
H37A H 0.6923 0.7507 -0.1558 0.038 Uiso 1 1 calc R U . . .
H37B H 0.7818 0.7609 -0.1313 0.038 Uiso 1 1 calc R U . . .
C38 C 0.7534(7) 0.7889(8) -0.2343(6) 0.031(3) Uani 1 1 d . . . . .
H38A H 0.8071 0.7875 -0.2432 0.046 Uiso 1 1 calc R U . . .
H38B H 0.7377 0.8473 -0.2285 0.046 Uiso 1 1 calc R U . . .
H38C H 0.7215 0.7637 -0.2737 0.046 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
Bi11 I11 3.0610(7) 3_575 ?
Bi11 I11 3.0611(7) . ?
Bi11 I12 3.0730(7) . ?
Bi11 I12 3.0730(7) 3_575 ?
Bi11 I13 3.0782(7) 3_575 ?
Bi11 I13 3.0782(7) . ?
Bi12 I16 2.8798(8) . ?
Bi12 I15 2.9195(8) . ?
Bi12 I14 2.9216(9) . ?
Bi12 I13 3.3264(8) . ?
Bi12 I12 3.3560(9) . ?
Bi12 I11 3.3639(8) . ?
Bi21 I21 3.0660(8) 3_665 ?
Bi21 I21 3.0660(8) . ?
Bi21 I23 3.0756(7) . ?
Bi21 I23 3.0756(7) 3_665 ?
Bi21 I22 3.0779(7) 3_665 ?
Bi21 I22 3.0779(7) . ?
Bi22 I24 2.8942(8) . ?
Bi22 I26 2.9095(9) . ?
Bi22 I25 2.9310(9) . ?
Bi22 I22 3.3022(9) . ?
Bi22 I23 3.3478(8) . ?
Bi22 I21 3.3602(9) . ?
N11 C12 1.293(15) . ?
N11 C13 1.340(14) . ?
N11 C11 1.473(14) . ?
N12 C12 1.314(14) . ?
N12 C14 1.395(16) . ?
N12 C15 1.472(15) . ?
N21 C22 1.340(14) . ?
N21 C23 1.363(15) . ?
N21 C21 1.452(15) . ?
N22 C22 1.321(14) . ?
N22 C24 1.355(14) . ?
N22 C25 1.471(15) . ?
N31 C32 1.303(15) . ?
N31 C33 1.372(16) . ?
N31 C31 1.468(14) . ?
N32 C32 1.332(14) . ?
N32 C34 1.356(17) . ?
N32 C35 1.484(15) . ?
C13 C14 1.378(16) . ?
C15 C16 1.533(17) . ?
C16 C17 1.519(17) . ?
C17 C18 1.546(18) . ?
C23 C24 1.368(18) . ?
C25 C26 1.507(14) . ?
C26 C27 1.518(16) . ?
C27 C28 1.525(18) . ?
C33 C34 1.337(18) . ?
C35 C36 1.466(16) . ?
C36 C37 1.521(16) . ?
C37 C38 1.504(16) . ?

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
I11 Bi11 I11 180.00(3) 3_575 . ?
I11 Bi11 I12 92.50(2) 3_575 . ?
I11 Bi11 I12 87.50(2) . . ?
I11 Bi11 I12 87.50(2) 3_575 3_575 ?
I11 Bi11 I12 92.50(2) . 3_575 ?
I12 Bi11 I12 180.0 . 3_575 ?
I11 Bi11 I13 89.96(2) 3_575 3_575 ?
I11 Bi11 I13 90.04(2) . 3_575 ?
I12 Bi11 I13 92.99(2) . 3_575 ?
I12 Bi11 I13 87.01(2) 3_575 3_575 ?
I11 Bi11 I13 90.04(2) 3_575 . ?
I11 Bi11 I13 89.96(2) . . ?
I12 Bi11 I13 87.01(2) . . ?
I12 Bi11 I13 92.99(2) 3_575 . ?
I13 Bi11 I13 180.000(19) 3_575 . ?
I16 Bi12 I15 95.31(2) . . ?
I16 Bi12 I14 94.28(2) . . ?
I15 Bi12 I14 94.00(2) . . ?
I16 Bi12 I13 87.02(2) . . ?
I15 Bi12 I13 172.24(3) . . ?
I14 Bi12 I13 93.21(2) . . ?
I16 Bi12 I12 93.34(2) . . ?
I15 Bi12 I12 93.81(2) . . ?
I14 Bi12 I12 168.54(2) . . ?
I13 Bi12 I12 78.64(2) . . ?
I16 Bi12 I11 166.40(2) . . ?
I15 Bi12 I11 95.91(2) . . ?
I14 Bi12 I11 92.57(2) . . ?
I13 Bi12 I11 80.878(19) . . ?
I12 Bi12 I11 78.28(2) . . ?
I21 Bi21 I21 180.0 3_665 . ?
I21 Bi21 I23 93.49(2) 3_665 . ?
I21 Bi21 I23 86.51(2) . . ?
I21 Bi21 I23 86.51(2) 3_665 3_665 ?
I21 Bi21 I23 93.49(2) . 3_665 ?
I23 Bi21 I23 180.0 . 3_665 ?
I21 Bi21 I22 88.26(2) 3_665 3_665 ?
I21 Bi21 I22 91.74(2) . 3_665 ?
I23 Bi21 I22 89.68(2) . 3_665 ?
I23 Bi21 I22 90.32(2) 3_665 3_665 ?
I21 Bi21 I22 91.74(2) 3_665 . ?
I21 Bi21 I22 88.26(2) . . ?
I23 Bi21 I22 90.32(2) . . ?
I23 Bi21 I22 89.68(2) 3_665 . ?
I22 Bi21 I22 180.00(2) 3_665 . ?
I24 Bi22 I26 95.06(2) . . ?
I24 Bi22 I25 94.40(2) . . ?
I26 Bi22 I25 96.85(3) . . ?
I24 Bi22 I22 90.87(2) . . ?
I26 Bi22 I22 167.43(2) . . ?
I25 Bi22 I22 93.73(3) . . ?
I24 Bi22 I23 172.46(2) . . ?
I26 Bi22 I23 91.48(2) . . ?
I25 Bi22 I23 88.54(2) . . ?
I22 Bi22 I23 82.00(2) . . ?
I24 Bi22 I21 98.70(2) . . ?
I26 Bi22 I21 88.25(2) . . ?
I25 Bi22 I21 165.48(2) . . ?
I22 Bi22 I21 79.89(2) . . ?
I23 Bi22 I21 77.71(2) . . ?
Bi11 I11 Bi12 78.993(18) . . ?
Bi11 I12 Bi12 78.953(19) . . ?
Bi11 I13 Bi12 79.344(18) . . ?
Bi21 I21 Bi22 78.264(19) . . ?
Bi21 I22 Bi22 79.003(19) . . ?
Bi21 I23 Bi22 78.325(17) . . ?
C12 N11 C13 110.8(11) . . ?
C12 N11 C11 124.9(11) . . ?
C13 N11 C11 124.2(11) . . ?
C12 N12 C14 108.6(11) . . ?
C12 N12 C15 127.2(12) . . ?
C14 N12 C15 124.2(10) . . ?
C22 N21 C23 108.4(10) . . ?
C22 N21 C21 126.7(10) . . ?
C23 N21 C21 124.8(11) . . ?
C22 N22 C24 108.1(11) . . ?
C22 N22 C25 126.7(10) . . ?
C24 N22 C25 125.1(10) . . ?
C32 N31 C33 108.0(10) . . ?
C32 N31 C31 125.2(11) . . ?
C33 N31 C31 126.8(11) . . ?
C32 N32 C34 107.3(11) . . ?
C32 N32 C35 125.7(12) . . ?
C34 N32 C35 127.1(11) . . ?
N11 C12 N12 109.0(12) . . ?
N11 C13 C14 106.8(12) . . ?
C13 C14 N12 104.8(11) . . ?
N12 C15 C16 113.4(10) . . ?
C17 C16 C15 112.9(11) . . ?
C16 C17 C18 109.1(12) . . ?
N22 C22 N21 109.2(10) . . ?
N21 C23 C24 106.1(11) . . ?
N22 C24 C23 108.2(12) . . ?
N22 C25 C26 111.3(9) . . ?
C25 C26 C27 112.4(9) . . ?
C26 C27 C28 114.4(10) . . ?
N31 C32 N32 109.8(12) . . ?
C34 C33 N31 106.9(12) . . ?
C33 C34 N32 108.0(11) . . ?
C36 C35 N32 113.8(10) . . ?
C35 C36 C37 113.9(11) . . ?
C38 C37 C36 113.0(11) . . ?

_refine_diff_density_max         2.683
_refine_diff_density_min         -2.694
_refine_diff_density_rms         0.418

