# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_forbbibr1a
_database_code_depnum_ccdc_archive 'CCDC 1920604'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Bi2 Br9, 3(C H5 N2)'
_chemical_formula_sum            'C12 H60 Bi8 Br36 N24'
_chemical_formula_weight         5089.44

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'
Br Br -0.2901 2.4595 '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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.512(5)
_cell_length_b                   8.525(3)
_cell_length_c                   19.444(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.96(3)
_cell_angle_gamma                90
_cell_volume                     2382.3(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    1224
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.547
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    29.847
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_T_max  0.184
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.8b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11931
_diffrn_reflns_av_unetI/netI     0.1786
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             5146
_reflns_number_gt                2520
_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       'CrysAlisCCD '
_computing_cell_refinement       'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.1378P)²] 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_number_reflns         5146
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.3218
_refine_ls_wR_factor_gt          0.2719
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.40795(9) 0.14943(16) 0.16299(8) 0.0308(4) Uani 1 1 d . . . . .
Bi2 Bi 0.09191(10) 0.05401(16) 0.34131(8) 0.0324(4) Uani 1 1 d . . . . .
Br3 Br 0.5543(3) 0.2052(5) 0.0936(2) 0.0405(10) Uani 1 1 d . . . . .
Br4 Br 0.3387(3) -0.0787(4) 0.0691(2) 0.0418(10) Uani 1 1 d . . . . .
Br5 Br 0.3032(3) 0.3750(4) 0.0900(2) 0.0397(10) Uani 1 1 d . . . . .
Br6 Br 0.4793(3) 0.3927(4) 0.2625(2) 0.0453(11) Uani 1 1 d . . . . .
Br7 Br 0.1968(3) -0.1378(5) 0.4293(2) 0.0423(10) Uani 1 1 d . . . . .
Br8 Br 0.2552(3) 0.0851(5) 0.2546(2) 0.0427(11) Uani 1 1 d . . . . .
Br9 Br -0.0601(3) 0.0351(6) 0.4063(2) 0.0522(12) Uani 1 1 d . . . . .
Br10 Br 0.1526(3) 0.3247(5) 0.4190(2) 0.0473(11) Uani 1 1 d . . . . .
Br11 Br 0.0205(3) -0.2115(5) 0.2594(3) 0.0552(13) Uani 1 1 d . . . . .
C3 C 0.250(3) -0.375(5) 0.264(2) 0.044(10) Uiso 1 1 d . . . . .
H3 H 0.244733 -0.309049 0.302675 0.053 Uiso 1 1 calc R U . . .
C4 C 0.409(3) 0.172(4) 0.4253(19) 0.033(9) Uiso 1 1 d . . . . .
H4 H 0.360018 0.100402 0.429221 0.040 Uiso 1 1 calc R U . . .
N1 N 0.277(3) -0.315(4) 0.214(2) 0.064(12) Uani 1 1 d . . . . .
H1A H 0.282975 -0.371795 0.177378 0.077 Uiso 1 1 calc R U . . .
H1B H 0.291366 -0.214748 0.215196 0.077 Uiso 1 1 calc R U . . .
N2 N 0.488(3) 0.103(5) 0.412(2) 0.072(13) Uani 1 1 d . . . . .
H2A H 0.537414 0.160511 0.407105 0.087 Uiso 1 1 calc R U . . .
H2B H 0.490629 0.000454 0.407223 0.087 Uiso 1 1 calc R U . . .
N3 N 0.388(3) 0.308(4) 0.4336(19) 0.058(11) Uani 1 1 d . . . . .
H3A H 0.428666 0.383553 0.430963 0.070 Uiso 1 1 calc R U . . .
H3B H 0.331398 0.331721 0.442341 0.070 Uiso 1 1 calc R U . . .
N4 N 0.228(2) -0.510(4) 0.270(3) 0.085(16) Uani 1 1 d . . . . .
H4A H 0.231724 -0.575562 0.235235 0.102 Uiso 1 1 calc R U . . .
H4B H 0.208978 -0.542642 0.308077 0.102 Uiso 1 1 calc R U . . .
N5 N 0.079(4) 0.140(6) 0.087(3) 0.14(3) Uani 1 1 d . . . . .
H5A H 0.095828 0.184792 0.049874 0.170 Uiso 1 1 calc R U . . .
H5B H 0.060278 0.197683 0.119837 0.170 Uiso 1 1 calc R U . . .
N6 N 0.104(3) -0.093(5) 0.057(4) 0.13(3) Uani 1 1 d . . . . .
H6A H 0.123437 -0.071823 0.016636 0.153 Uiso 1 1 calc R U . . .
H6B H 0.101579 -0.191016 0.070528 0.153 Uiso 1 1 calc R U . . .
C19 C 0.082(5) 0.012(11) 0.092(4) 0.12(3) Uiso 1 1 d . . . . .
H19 H 0.062551 -0.024286 0.134282 0.143 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 Br3 2.711(4) . yes
Bi1 Br5 2.725(4) . yes
Bi1 Br4 2.760(4) . yes
Bi1 Br6 2.926(4) . yes
Bi1 Br6 2.985(4) 2_645 yes
Bi1 Br8 3.079(4) . yes
Bi2 Br7 2.682(4) . yes
Bi2 Br9 2.695(4) . yes
Bi2 Br10 2.831(4) . yes
Bi2 Br11 2.877(4) . yes
Bi2 Br11 3.100(4) 2 yes
Bi2 Br8 3.104(4) . yes
C3 N4 1.20(5) . ?
C3 N1 1.21(5) . ?
C3 H3 0.9500 . ?
C4 N3 1.22(4) . ?
C4 N2 1.35(5) . ?
C4 H4 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C19 1.10(8) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 C19 1.20(8) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
C19 H19 0.9500 . ?

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
Br3 Bi1 Br5 92.06(13) . . yes
Br3 Bi1 Br4 91.89(14) . . yes
Br5 Bi1 Br4 91.53(13) . . yes
Br3 Bi1 Br6 88.56(13) . . yes
Br5 Bi1 Br6 88.01(13) . . yes
Br4 Bi1 Br6 179.38(14) . . yes
Br3 Bi1 Br6 87.46(13) . 2_645 yes
Br5 Bi1 Br6 177.41(13) . 2_645 yes
Br4 Bi1 Br6 85.95(12) . 2_645 yes
Br6 Bi1 Br6 94.51(5) . 2_645 yes
Br3 Bi1 Br8 174.52(13) . . yes
Br5 Bi1 Br8 91.87(12) . . yes
Br4 Bi1 Br8 91.82(13) . . yes
Br6 Bi1 Br8 87.77(12) . . yes
Br6 Bi1 Br8 88.78(12) 2_645 . yes
Br7 Bi2 Br9 95.37(15) . . yes
Br7 Bi2 Br10 92.82(13) . . yes
Br9 Bi2 Br10 90.72(15) . . yes
Br7 Bi2 Br11 90.13(13) . . yes
Br9 Bi2 Br11 87.55(15) . . yes
Br10 Bi2 Br11 176.71(13) . . yes
Br7 Bi2 Br11 176.91(13) . 2 yes
Br9 Bi2 Br11 86.64(14) . 2 yes
Br10 Bi2 Br11 84.80(13) . 2 yes
Br11 Bi2 Br11 92.29(5) . 2 yes
Br7 Bi2 Br8 89.43(13) . . yes
Br9 Bi2 Br8 174.84(14) . . yes
Br10 Bi2 Br8 90.92(13) . . yes
Br11 Bi2 Br8 90.56(13) . . yes
Br11 Bi2 Br8 88.64(13) 2 . yes
Bi1 Br6 Bi1 163.88(18) . 2_655 yes
Bi1 Br8 Bi2 173.91(15) . . yes
Bi2 Br11 Bi2 167.11(17) . 2_545 yes
N4 C3 N1 127(5) . . ?
N4 C3 H3 116.7 . . ?
N1 C3 H3 116.7 . . ?
N3 C4 N2 133(4) . . ?
N3 C4 H4 113.5 . . ?
N2 C4 H4 113.5 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C3 N4 H4A 120.0 . . ?
C3 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C19 N5 H5A 120.0 . . ?
C19 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C19 N6 H6A 120.0 . . ?
C19 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N5 C19 N6 134(9) . . ?
N5 C19 H19 113.0 . . ?
N6 C19 H19 113.0 . . ?

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
C3 H3 Br7 0.95 3.02 3.96(4) 168.9 . yes
C4 H4 Br7 0.95 3.12 4.07(4) 175.5 . yes
N1 H1A Br5 0.88 2.79 3.64(3) 162.4 1_545 yes
N1 H1B Br8 0.88 2.74 3.52(3) 149.2 . yes
N2 H2A Br4 0.88 2.86 3.68(4) 156.6 2_655 yes
N2 H2B Br3 0.88 2.60 3.45(4) 161.8 2_645 yes
N3 H3A Br3 0.88 2.80 3.54(4) 143.0 2_655 yes
N3 H3B Br10 0.88 2.57 3.39(4) 154.4 . yes
N4 H4A Br8 0.88 2.93 3.49(4) 123.4 1_545 yes
N4 H4B Br10 0.88 2.66 3.54(4) 173.5 1_545 yes
N5 H5A Br10 0.88 2.78 3.59(6) 152.5 4_565 yes
N5 H5B Br9 0.88 2.92 3.38(5) 114.7 2 yes
N5 H5B Br11 0.88 2.87 3.72(7) 161.4 2 yes
N6 H6A Br10 0.88 2.91 3.66(5) 145.0 4_565 yes
N6 H6B Br9 0.88 2.47 3.33(4) 167.4 2_545 yes
C19 H19 Br11 0.95 3.04 3.97(9) 166.5 . yes

_refine_diff_density_max         7.389
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.666


# start Validation Reply Form
_vrf_PLAT971_forbbibr1a          
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Bi2             7.04 eA-3  
RESPONSE: The larger residual densities appeared around Bi and Br atoms 
which were considered as an effect of twinning occurred after phase 
transition.  
;
_vrf_PLAT973_forbbibr1a          
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi1       5.06 eA-3  
RESPONSE: The larger residual densities appeared around Bi and Br atoms 
which were considered as an effect of twinning occurred after phase .  
;

_vrf_PLAT972_forbbibr1a          
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From Bi2            -2.84 eA-3  
RESPONSE: The larger residual densities appeared around Bi and Br atoms 
which were considered as an effect of twinning occurred after phase   
;
####################################################################### 
# 
# 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_form1
_database_code_depnum_ccdc_archive 'CCDC 1920693'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H15 Bi2 Cl9 N6'
_chemical_formula_weight         872.22

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   21.480(19)
_cell_length_b                   7.668(5)
_cell_length_c                   13.332(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2196(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    3133
_cell_measurement_theta_min      2.8086
_cell_measurement_theta_max      28.7328

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3694
_exptl_crystal_size_mid          0.1852
_exptl_crystal_size_min          0.1059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    17.098
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9022
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         28.85
_reflns_number_total             2598
_reflns_number_gt                1561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_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         2598
_refine_ls_number_parameters     110
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.887
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.33454(3) 0.2500 0.42082(4) 0.0416(2) Uani 1 2 d S . .
Bi2 Bi 0.49702(3) 0.7500 0.24151(4) 0.0411(2) Uani 1 2 d S . .
Cl1 Cl 0.27020(19) 0.0083(5) 0.5046(3) 0.0737(10) Uani 1 1 d . . .
Cl2 Cl 0.4261(2) 0.7500 0.0876(3) 0.0592(11) Uani 1 2 d S . .
Cl3 Cl 0.2650(3) 0.2500 0.2644(3) 0.0724(14) Uani 1 2 d S . .
Cl4 Cl 0.56485(18) 0.9887(4) 0.1615(2) 0.0609(9) Uani 1 1 d . . .
Cl5 Cl 0.4182(2) 0.2500 0.5891(3) 0.0651(13) Uani 1 2 d S . .
Cl6 Cl 0.4153(2) 0.5002(5) 0.3294(3) 0.0785(11) Uani 1 1 d . . .
N1 N 0.5453(11) 0.7500 0.9256(12) 0.095(6) Uani 1 2 d SD . .
H1A H 0.5286 0.8123 0.9720 0.114 Uiso 0.50 1 calc PR . .
H1B H 0.5223 0.6877 0.8869 0.114 Uiso 0.50 1 calc PR . .
C1 C 0.6038(12) 0.7500 0.9143(16) 0.100(9) Uani 1 2 d SD . .
H1 H 0.6135 0.7500 0.8425 0.120 Uiso 1 2 d SR . .
N2 N 0.6502(12) 0.820(3) 0.9538(19) 0.101(10) Uani 0.50 1 d PD . .
H2A H 0.6794 0.7564 0.9786 0.121 Uiso 0.50 2 calc SR . .
H2B H 0.6530 0.9318 0.9562 0.121 Uiso 0.50 2 calc PR . .
N3 N 0.9625(19) 0.7500 0.942(3) 0.116(11) Uiso 0.50 2 d SPD A 1
H3A H 0.9877 0.7500 0.8918 0.139 Uiso 0.50 2 calc SPR A 1
H3B H 0.9770 0.7500 1.0022 0.139 Uiso 0.50 2 calc SPR A 1
C2 C 0.9036(19) 0.7500 0.927(3) 0.129(11) Uiso 0.50 2 d SPD A 1
H2 H 0.8783 0.7500 0.9838 0.154 Uiso 0.50 2 calc SPR A 1
N4 N 0.8760(18) 0.7500 0.842(3) 0.072(7) Uiso 0.50 2 d SPD A 1
H4A H 0.8975 0.7500 0.7875 0.087 Uiso 0.50 2 calc SPR A 1
H4B H 0.8360 0.7500 0.8392 0.087 Uiso 0.50 2 calc SPR A 1
N31 N 0.966(2) 0.7500 0.883(3) 0.116(11) Uiso 0.50 2 d SPD B 2
H31A H 0.9732 0.7500 0.8200 0.139 Uiso 0.50 2 calc SPR B 2
H31B H 0.9968 0.7500 0.9250 0.139 Uiso 0.50 2 calc SPR B 2
C21 C 0.910(2) 0.7500 0.916(3) 0.129(11) Uiso 0.50 2 d SPD B 2
H02 H 0.9048 0.7500 0.9853 0.154 Uiso 0.50 2 calc SPR B 2
N41 N 0.8606(19) 0.7500 0.862(3) 0.072(7) Uiso 0.50 2 d SPD B 2
H41A H 0.8634 0.7500 0.7979 0.087 Uiso 0.50 2 calc SPR B 2
H41B H 0.8246 0.7500 0.8905 0.087 Uiso 0.50 2 calc SPR B 2
N5 N 0.187(2) 0.7500 0.315(5) 0.182(19) Uiso 0.50 2 d SPD C 1
H5A H 0.1998 0.7500 0.3758 0.218 Uiso 0.50 2 calc SPR C 1
H5B H 0.1475 0.7500 0.3024 0.218 Uiso 0.50 2 calc SPR C 1
C3 C 0.226(3) 0.7500 0.242(3) 0.120(14) Uiso 0.50 2 d SPD C 1
H3 H 0.2099 0.7500 0.1775 0.144 Uiso 0.50 2 calc SPR C 1
N6 N 0.286(2) 0.7500 0.251(5) 0.124(12) Uiso 0.50 2 d SPD C 1
H6A H 0.3027 0.7500 0.3091 0.149 Uiso 0.50 2 calc SPR C 1
H6B H 0.3088 0.7500 0.1979 0.149 Uiso 0.50 2 calc SPR C 1
N51 N 0.187(2) 0.7500 0.259(5) 0.182(19) Uiso 0.50 2 d SPD D 2
H51A H 0.1747 0.7500 0.1975 0.218 Uiso 0.50 2 calc SPR D 2
H51B H 0.1603 0.7500 0.3068 0.218 Uiso 0.50 2 calc SPR D 2
C31 C 0.246(2) 0.7500 0.279(3) 0.120(14) Uiso 0.50 2 d SPD D 2
H31 H 0.2566 0.7500 0.3463 0.144 Uiso 0.50 2 calc SPR D 2
N61 N 0.291(2) 0.7500 0.215(4) 0.124(12) Uiso 0.50 2 d SPD D 2
H61A H 0.2828 0.7500 0.1519 0.149 Uiso 0.50 2 calc SPR D 2
H61B H 0.3286 0.7500 0.2358 0.149 Uiso 0.50 2 calc SPR D 2


_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 Cl3 2.566(5) . yes
Bi1 Cl1 2.568(4) 7_565 ?
Bi1 Cl1 2.568(4) . yes
Bi1 Cl6 2.859(4) . yes
Bi1 Cl6 2.859(4) 7_565 ?
Bi1 Cl5 2.875(4) . yes
Bi2 Cl2 2.556(4) . yes
Bi2 Cl4 2.571(3) . yes
Bi2 Cl4 2.571(3) 7_575 ?
Bi2 Cl6 2.851(4) . yes
Bi2 Cl6 2.851(4) 7_575 ?
Bi2 Cl5 2.901(4) 5_666 yes
Cl5 Bi2 2.901(4) 5_666 ?
N1 C1 1.265(9) . ?
C1 N2 1.249(9) . ?
C1 N2 1.249(9) 7_575 ?
N3 C2 1.282(10) . ?
C2 N4 1.281(10) . ?
N31 C21 1.280(10) . ?
C21 N41 1.283(10) . ?
N5 C3 1.284(10) . ?
C3 N6 1.288(10) . ?
N51 C31 1.286(10) . ?
C31 N61 1.286(10) . ?

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
Cl3 Bi1 Cl1 92.31(13) . 7_565 ?
Cl3 Bi1 Cl1 92.31(13) . . ?
Cl1 Bi1 Cl1 92.43(19) 7_565 . ?
Cl3 Bi1 Cl6 90.39(13) . . ?
Cl1 Bi1 Cl6 91.58(14) 7_565 . ?
Cl1 Bi1 Cl6 175.08(13) . . ?
Cl3 Bi1 Cl6 90.39(13) . 7_565 ?
Cl1 Bi1 Cl6 175.08(13) 7_565 7_565 ?
Cl1 Bi1 Cl6 91.58(14) . 7_565 ?
Cl6 Bi1 Cl6 84.28(18) . 7_565 yes
Cl3 Bi1 Cl5 176.93(16) . . ?
Cl1 Bi1 Cl5 89.82(12) 7_565 . ?
Cl1 Bi1 Cl5 89.82(12) . . ?
Cl6 Bi1 Cl5 87.34(12) . . yes
Cl6 Bi1 Cl5 87.34(12) 7_565 . ?
Cl2 Bi2 Cl4 90.27(11) . . ?
Cl2 Bi2 Cl4 90.27(11) . 7_575 ?
Cl4 Bi2 Cl4 90.79(16) . 7_575 ?
Cl2 Bi2 Cl6 87.87(12) . . ?
Cl4 Bi2 Cl6 176.36(12) . . ?
Cl4 Bi2 Cl6 92.35(13) 7_575 . ?
Cl2 Bi2 Cl6 87.87(12) . 7_575 ?
Cl4 Bi2 Cl6 92.35(13) . 7_575 ?
Cl4 Bi2 Cl6 176.36(12) 7_575 7_575 ?
Cl6 Bi2 Cl6 84.45(18) . 7_575 yes
Cl2 Bi2 Cl5 177.71(14) . 5_666 ?
Cl4 Bi2 Cl5 88.12(11) . 5_666 ?
Cl4 Bi2 Cl5 88.12(11) 7_575 5_666 ?
Cl6 Bi2 Cl5 93.82(11) . 5_666 yes
Cl6 Bi2 Cl5 93.82(11) 7_575 5_666 ?
Bi1 Cl5 Bi2 179.78(19) . 5_666 yes
Bi2 Cl6 Bi1 178.99(16) . . yes
N2 C1 N2 51(2) . 7_575 ?
N2 C1 N1 137.9(19) . . ?
N2 C1 N1 137.9(19) 7_575 . ?
N4 C2 N3 126(2) . . ?
N31 C21 N41 126(2) . . ?
N5 C3 N6 126(2) . . ?
N61 C31 N51 127(2) . . ?

_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.896
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.293
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_forbibr210a
_database_code_depnum_ccdc_archive 'CCDC 1920605'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Bi2 Br9, 3(C H5 N2)'
_chemical_formula_sum            'C3 H15 Bi2 Br9 N6'
_chemical_formula_weight         1272.36

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'
Br Br -0.2901 2.4595 '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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'

_cell_length_a                   8.366(7)
_cell_length_b                   8.366(7)
_cell_length_c                   10.183(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     617.2(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    391
_cell_measurement_theta_min      3.4310
_cell_measurement_theta_max      19.8210

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.423
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    28.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_T_max  0.223
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.8b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1295
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         24.938
_diffrn_reflns_theta_full        24.938
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             444
_reflns_number_gt                270
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         444
_refine_ls_number_parameters     34
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.030
_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
Bi Bi 0.666667 0.333333 0.32163(13) 0.0943(7) Uani 1 6 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.1244(13) Uani 1 4 d S T P . .
Br2 Br 0.8216(2) 0.1784(2) 0.1731(3) 0.1574(13) Uani 1 2 d S T P . .
C11 C 0.333333 -0.333333 0.177(6) 0.25(4) Uani 1 6 d DS T P . .
H11 H 0.353445 -0.382687 0.257294 0.304 Uiso 0.1667 1 d R U P . .
N11 N 0.254(2) -0.254(2) 0.212(6) 0.28(5) Uiso 0.3333 2 d DS . P . .
H111 H 0.208162 -0.208164 0.147670 0.332 Uiso 0.3333 2 d R U P . .
H112 H 0.272487 -0.196439 0.288118 0.332 Uiso 0.1667 1 d R U P . .
N21 N 0.314(5) -0.471(4) 0.122(5) 0.12(3) Uiso 0.1667 1 d D . P . .
H211 H 0.275363 -0.479385 0.041058 0.147 Uiso 0.1667 1 d R U P . .
H212 H 0.355343 -0.541862 0.148636 0.147 Uiso 0.1667 1 d R U P . .
C12 C -0.016(4) 0.016(4) 0.516(5) 0.17(3) Uiso 0.1667 2 d DS . P . .
H12 H 0.053997 -0.009087 0.580286 0.207 Uiso 0.0833 1 d R U P . .
N12 N 0.061(7) 0.030(4) 0.413(5) 0.25(8) Uiso 0.1667 2 d DS . P . .
H12A H 0.000089 0.000000 0.341126 0.295 Uiso 0.5 6 d R U P . .
H12B H 0.158148 0.004781 0.409529 0.295 Uiso 0.0833 1 d R U P . .
N22 N -0.141(6) 0.018(10) 0.572(4) 0.12(5) Uiso 0.0833 1 d D . P . .
H22A H -0.220122 0.034921 0.527548 0.139 Uiso 0.0833 1 d R U P . .
H22B H -0.150112 0.006282 0.656711 0.139 Uiso 0.0833 1 d R U 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
Bi Br2 2.707(3) 3_665 ?
Bi Br2 2.707(3) 2_655 ?
Bi Br2 2.707(3) . yes
Bi Br1 3.022(2) 2_655 ?
Bi Br1 3.022(2) . yes
Bi Br1 3.022(2) 3_665 ?
C11 N11 1.203(15) . ?
C11 N11 1.203(15) 3_655 ?
C11 N11 1.203(15) 2_545 ?
C11 N21 1.216(17) . ?
C11 N21 1.216(17) 3_655 ?
C11 N21 1.216(17) 11_545 ?
C11 N21 1.216(17) 10_655 ?
C11 N21 1.216(17) 2_545 ?
C11 N21 1.216(17) 12 ?
C11 H11 0.9704 . ?
C11 H11 0.9705 2_545 ?
C11 H11 0.9704 3_655 ?
C11 H11 0.9705 10_655 ?
C11 H11 0.9704 11_545 ?
C11 H11 0.9705 12 ?
N11 N21 1.02(6) 3_655 ?
N11 N21 1.02(6) 11_545 ?
N11 H111 0.9351 . ?
N11 H112 0.8841 . ?
N11 H112 0.8841 12 ?
N21 N21 0.82(7) 10_655 ?
N21 N21 1.32(6) 12 ?
N21 N21 1.87(5) 3_655 ?
N21 N21 1.87(5) 2_545 ?
N21 H211 0.8700 . ?
N21 H212 0.8700 . ?
C12 C12 0.39(11) 3 ?
C12 C12 0.39(11) 2 ?
C12 C12 0.39(8) 9_556 ?
C12 C12 0.39(8) 8_556 ?
C12 C12 0.56(11) 7_556 ?
C12 N12 0.82(8) 9_556 ?
C12 N12 0.82(8) 7_556 ?
C12 N12 0.98(7) 8_556 ?
C12 N12 1.07(5) 2 ?
C12 N22 1.20(2) 12 ?
C12 N22 1.20(2) . ?
C12 N12 1.20(2) 3 ?
C12 H12 0.9650 . ?
C12 H12 1.02(11) 7_556 ?
C12 H12 0.74(4) 2 ?
C12 H12 1.20(9) 8_556 ?
C12 H12 0.834(14) 3 ?
C12 H12 0.74(4) 10 ?
C12 H12 1.13(10) 5_556 ?
C12 H12 0.834(14) 11 ?
C12 H12 1.02(11) 6_556 ?
C12 H12 0.9650 12 ?
N12 N12 0.76(9) 3 ?
N12 N12 0.76(9) 2 ?
N12 N22 0.95(8) 7_556 ?
N12 N22 0.95(8) 5_556 ?
N12 N22 1.30(4) 6_556 ?
N12 N22 1.30(4) 8_556 ?
N12 H12A 0.8529 . ?
N12 H12B 0.9417 . ?
N12 H12B 0.9417 11 ?
N22 N22 1.03(11) 12 ?
N22 N22 1.48(15) 11 ?
N22 N22 1.48(9) 4_556 ?
N22 H22A 0.8700 . ?
N22 H22B 0.8700 . ?

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
Br2 Bi Br2 91.82(11) 3_665 . yes
Br2 Bi Br2 91.82(11) 2_655 . ?
Br2 Bi Br1 177.02(8) 3_665 2_655 ?
Br2 Bi Br1 90.25(7) 3_665 . yes
Br1 Bi Br1 87.60(6) 2_655 . yes
Br2 Bi Br1 90.25(7) 3_665 3_665 ?
Br2 Bi Br1 177.02(8) . 3_665 yes
Bi Br1 Bi 180.0 . 7_656 yes
N11 C11 N21 144(2) . . ?
N12 C12 N22 108(6) 2 . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_form2
_database_code_depnum_ccdc_archive 'CCDC 1920694'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H15 Bi2 Cl9 N6'
_chemical_formula_weight         872.22

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'B 1 21/c 1'

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

_cell_length_a                   42.983(17)
_cell_length_b                   7.660(3)
_cell_length_c                   26.502(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.14(4)
_cell_angle_gamma                90.00
_cell_volume                     8726(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    6889
_cell_measurement_theta_min      2.8022
_cell_measurement_theta_max      28.7460

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3908
_exptl_crystal_size_mid          0.2020
_exptl_crystal_size_min          0.1079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6304
_exptl_absorpt_coefficient_mu    17.211
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27431
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         28.71
_reflns_number_total             10411
_reflns_number_gt                6113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0600P)²+0.0000P] 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         10411
_refine_ls_number_parameters     281
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.876
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.16637(2) 0.79124(8) 0.54055(3) 0.0247(2) Uani 1 1 d . . .
Bi2 Bi 0.24887(2) 0.28615(8) 0.62768(3) 0.0262(2) Uani 1 1 d . . .
Bi11 Bi 0.41689(2) 0.7566(3) 0.20934(4) 0.0267(2) Uani 1 1 d . . .
Bi21 Bi 0.49886(2) 0.2570(3) 0.12104(3) 0.0264(2) Uani 1 1 d . . .
Cl1 Cl 0.13021(16) 1.0129(8) 0.4970(3) 0.0467(18) Uani 1 1 d . . .
Cl11 Cl 0.13807(18) 0.5265(8) 0.5027(3) 0.054(2) Uani 1 1 d . . .
Cl12 Cl 0.38146(17) 0.5312(8) 0.2524(3) 0.0511(18) Uani 1 1 d . . .
Cl13 Cl 0.38794(17) 1.0148(9) 0.2496(3) 0.0559(18) Uani 1 1 d . . .
Cl2 Cl 0.21420(18) 0.2846(7) 0.7052(3) 0.0395(18) Uani 1 1 d . . .
Cl21 Cl 0.46324(18) 0.2430(6) 0.0434(3) 0.0403(16) Uani 1 1 d . . .
Cl3 Cl 0.13276(18) 0.7897(7) 0.6206(3) 0.047(2) Uani 1 1 d . . .
Cl31 Cl 0.3825(2) 0.7616(8) 0.1309(3) 0.052(2) Uani 1 1 d . . .
Cl4 Cl 0.27988(16) 0.0291(7) 0.6644(3) 0.0438(17) Uani 1 1 d . . .
Cl41 Cl 0.28592(16) 0.5054(8) 0.6711(3) 0.0393(16) Uani 1 1 d . . .
Cl42 Cl 0.53357(16) 0.0198(7) 0.0817(3) 0.0398(16) Uani 1 1 d . . .
Cl43 Cl 0.53136(18) 0.4999(7) 0.0811(3) 0.052(2) Uani 1 1 d . . .
Cl5 Cl 0.20760(18) 0.7958(7) 0.4556(3) 0.0430(15) Uani 1 1 d . . .
Cl51 Cl 0.5413(2) 0.2525(9) 0.2057(4) 0.0460(16) Uani 1 1 d . . .
Cl6 Cl 0.21061(17) 0.5590(8) 0.5861(3) 0.0521(19) Uani 1 1 d . . .
Cl61 Cl 0.20423(17) 1.0610(9) 0.5818(3) 0.057(2) Uani 1 1 d . . .
Cl62 Cl 0.45396(19) 0.4877(9) 0.1664(3) 0.0534(18) Uani 1 1 d . . .
Cl63 Cl 0.46044(17) 0.9901(9) 0.1631(3) 0.0450(15) Uani 1 1 d . . .
N1 N -0.0256(4) 0.738(2) 0.0401(12) 0.079(8) Uiso 1 1 d D . .
H1A H -0.0167 0.8315 0.0291 0.095 Uiso 1 1 calc R . .
H1B H -0.0145 0.6516 0.0501 0.095 Uiso 1 1 calc R . .
C1 C -0.0539(4) 0.729(2) 0.0414(9) 0.041(5) Uiso 1 1 d D . .
H1 H -0.0627 0.6263 0.0535 0.049 Uiso 1 1 calc R . .
N2 N -0.0715(4) 0.844(2) 0.0281(8) 0.074(6) Uiso 1 1 d D . .
H2A H -0.0642 0.9411 0.0167 0.088 Uiso 1 1 calc R . .
H2B H -0.0913 0.8293 0.0301 0.088 Uiso 1 1 calc R . .
N3 N 0.2271(4) 0.767(2) 0.7144(9) 0.047(5) Uiso 1 1 d D . .
H3A H 0.2331 0.6760 0.7308 0.056 Uiso 1 1 calc R . .
H3B H 0.2407 0.8334 0.7002 0.056 Uiso 1 1 calc R . .
C11 C 0.1992(5) 0.802(2) 0.7113(9) 0.059(7) Uiso 1 1 d D . .
H11 H 0.1932 0.9015 0.6935 0.070 Uiso 1 1 calc R . .
N4 N 0.1791(5) 0.712(3) 0.7309(8) 0.078(7) Uiso 1 1 d D . .
H4A H 0.1843 0.6199 0.7475 0.093 Uiso 1 1 calc R . .
H4B H 0.1599 0.7402 0.7280 0.093 Uiso 1 1 calc R . .
N5 N -0.0645(4) 0.223(2) 0.3224(8) 0.050(6) Uiso 1 1 d D . .
H5A H -0.0577 0.1999 0.3522 0.060 Uiso 1 1 calc R . .
H5B H -0.0842 0.2221 0.3164 0.060 Uiso 1 1 calc R . .
C2 C -0.0463(5) 0.258(3) 0.2886(7) 0.049(5) Uiso 1 1 d D . .
H2 H -0.0542 0.2827 0.2568 0.058 Uiso 1 1 calc R . .
N6 N -0.0182(5) 0.262(3) 0.2946(11) 0.107(9) Uiso 1 1 d D . .
H6A H -0.0103 0.2394 0.3238 0.128 Uiso 1 1 calc R . .
H6B H -0.0062 0.2870 0.2697 0.128 Uiso 1 1 calc R . .
N7 N 0.1853(5) 0.254(2) 0.4303(9) 0.059(6) Uiso 1 1 d D . .
H7A H 0.1954 0.2063 0.4059 0.071 Uiso 0.50 1 calc PR A 1
H7B H 0.1653 0.2553 0.4298 0.071 Uiso 0.50 1 calc PR A 1
H7C H 0.1735 0.2969 0.4533 0.071 Uiso 0.50 1 calc PR A 2
H7D H 0.1772 0.2061 0.4040 0.071 Uiso 0.50 1 calc PR A 2
C21 C 0.1994(6) 0.319(7) 0.4658(14) 0.10(2) Uiso 0.50 1 d PD B 1
H21 H 0.1876 0.3692 0.4914 0.116 Uiso 0.50 1 calc PR B 1
C22 C 0.2135(5) 0.260(3) 0.4349(8) 0.015(6) Uiso 0.50 1 d PD B 2
H22 H 0.2253 0.2121 0.4091 0.018 Uiso 0.50 1 calc PR B 2
N8 N 0.2277(5) 0.324(3) 0.4702(9) 0.089(8) Uiso 1 1 d D . .
H8A H 0.2393 0.2791 0.4473 0.107 Uiso 0.50 1 calc PR B 1
H8B H 0.2360 0.3723 0.4963 0.107 Uiso 0.50 1 calc PR B 1
H8C H 0.2177 0.3701 0.4949 0.107 Uiso 0.50 1 calc PR B 2
H8D H 0.2477 0.3229 0.4704 0.107 Uiso 0.50 1 calc PR B 2
N9 N 0.1432(6) 0.296(3) 0.6319(10) 0.092(9) Uiso 1 1 d D . .
H9A H 0.1535 0.2783 0.6045 0.110 Uiso 1 1 calc R . .
H9B H 0.1529 0.3253 0.6590 0.110 Uiso 1 1 calc R . .
C3 C 0.1151(6) 0.279(3) 0.6322(9) 0.073(8) Uiso 1 1 d D . .
H3 H 0.1047 0.2991 0.6624 0.088 Uiso 1 1 calc R . .
N10 N 0.0996(7) 0.238(4) 0.5960(14) 0.187(19) Uiso 1 1 d D . .
H10A H 0.1085 0.2189 0.5674 0.225 Uiso 1 1 calc R . .
H10B H 0.0798 0.2286 0.5986 0.225 Uiso 1 1 calc R . .
N11 N 0.1038(5) 0.762(3) 0.3922(9) 0.075(7) Uiso 1 1 d D . .
H11A H 0.1005 0.6548 0.4002 0.090 Uiso 0.50 1 calc PR C 1
H11B H 0.0901 0.8403 0.3988 0.090 Uiso 0.50 1 calc PR C 1
H11C H 0.1120 0.7889 0.4208 0.090 Uiso 0.50 1 calc PR C 2
H11D H 0.0841 0.7694 0.3879 0.090 Uiso 0.50 1 calc PR C 2
C31 C 0.1281(8) 0.803(3) 0.371(2) 0.080(18) Uiso 0.50 1 d PD D 1
H31 H 0.1311 0.9195 0.3630 0.096 Uiso 0.50 1 calc PR D 1
C32 C 0.1204(6) 0.713(6) 0.3578(10) 0.057(13) Uiso 0.50 1 d PD D 2
H32 H 0.1109 0.6849 0.3273 0.068 Uiso 0.50 1 calc PR D 2
N12 N 0.1485(5) 0.699(3) 0.3607(10) 0.085(8) Uiso 1 1 d D . .
H12A H 0.1462 0.5901 0.3679 0.102 Uiso 0.50 1 calc PR D 1
H12B H 0.1651 0.7341 0.3459 0.102 Uiso 0.50 1 calc PR D 1
H12C H 0.1579 0.7240 0.3884 0.102 Uiso 0.50 1 calc PR D 2
H12D H 0.1589 0.6636 0.3350 0.102 Uiso 0.50 1 calc PR D 2


_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 Cl11 2.568(6) . yes
Bi1 Cl3 2.569(7) . yes
Bi1 Cl1 2.573(6) . yes
Bi1 Cl61 2.847(6) . yes
Bi1 Cl5 2.868(8) . yes
Bi1 Cl6 2.869(7) . yes
Bi2 Cl2 2.541(8) . yes
Bi2 Cl4 2.568(6) . yes
Bi2 Cl41 2.582(7) . yes
Bi2 Cl61 2.851(7) 1_545 yes
Bi2 Cl6 2.877(6) . yes
Bi2 Cl5 2.898(8) 4_545 yes
Bi11 Cl31 2.549(8) . yes
Bi11 Cl13 2.570(7) . yes
Bi11 Cl12 2.571(7) . yes
Bi11 Cl62 2.844(7) . yes
Bi11 Cl63 2.866(7) . yes
Bi11 Cl51 2.878(9) 2_655 yes
Bi21 Cl43 2.558(6) . yes
Bi21 Cl21 2.564(9) . yes
Bi21 Cl42 2.573(6) . yes
Bi21 Cl63 2.856(6) 1_545 yes
Bi21 Cl62 2.881(7) . yes
Bi21 Cl51 2.888(9) . yes
Cl5 Bi2 2.898(8) 4 ?
Cl51 Bi11 2.878(9) 2_645 ?
Cl61 Bi2 2.851(7) 1_565 ?
Cl63 Bi21 2.856(6) 1_565 ?
N1 C1 1.220(11) . ?
C1 N2 1.214(11) . ?
N3 C11 1.232(11) . ?
C11 N4 1.224(11) . ?
N5 C2 1.221(11) . ?
C2 N6 1.218(12) . ?
N7 C22 1.219(12) . ?
N7 C21 1.224(12) . ?
C21 N8 1.223(12) . ?
C22 N8 1.217(12) . ?
N9 C3 1.217(12) . ?
C3 N10 1.206(12) . ?
N11 C32 1.216(12) . ?
N11 C31 1.222(12) . ?
C31 N12 1.217(12) . ?
C32 N12 1.216(12) . ?

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
Cl11 Bi1 Cl3 93.0(2) . . ?
Cl11 Bi1 Cl1 93.5(3) . . ?
Cl3 Bi1 Cl1 91.9(2) . . ?
Cl11 Bi1 Cl61 173.3(2) . . ?
Cl3 Bi1 Cl61 90.5(2) . . ?
Cl1 Bi1 Cl61 92.1(2) . . ?
Cl11 Bi1 Cl5 89.8(2) . . ?
Cl3 Bi1 Cl5 176.0(2) . . ?
Cl1 Bi1 Cl5 90.8(2) . . ?
Cl61 Bi1 Cl5 86.5(2) . . yes
Cl11 Bi1 Cl6 89.3(2) . . ?
Cl3 Bi1 Cl6 91.3(2) . . ?
Cl1 Bi1 Cl6 175.6(2) . . ?
Cl61 Bi1 Cl6 84.9(3) . . yes
Cl5 Bi1 Cl6 85.8(2) . . yes
Cl2 Bi2 Cl4 89.7(2) . . ?
Cl2 Bi2 Cl41 90.3(2) . . ?
Cl4 Bi2 Cl41 90.6(2) . . ?
Cl2 Bi2 Cl61 86.9(2) . 1_545 ?
Cl4 Bi2 Cl61 92.6(2) . 1_545 ?
Cl41 Bi2 Cl61 175.7(2) . 1_545 ?
Cl2 Bi2 Cl6 88.7(2) . . ?
Cl4 Bi2 Cl6 176.2(2) . . ?
Cl41 Bi2 Cl6 92.8(2) . . ?
Cl61 Bi2 Cl6 83.8(3) 1_545 . yes
Cl2 Bi2 Cl5 175.5(2) . 4_545 ?
Cl4 Bi2 Cl5 88.4(2) . 4_545 ?
Cl41 Bi2 Cl5 85.7(2) . 4_545 ?
Cl61 Bi2 Cl5 97.2(2) 1_545 4_545 yes
Cl6 Bi2 Cl5 93.4(2) . 4_545 yes
Cl31 Bi11 Cl13 92.7(3) . . ?
Cl31 Bi11 Cl12 91.7(3) . . ?
Cl13 Bi11 Cl12 92.6(3) . . ?
Cl31 Bi11 Cl62 90.5(2) . . ?
Cl13 Bi11 Cl62 174.9(2) . . ?
Cl12 Bi11 Cl62 91.4(2) . . ?
Cl31 Bi11 Cl63 91.1(2) . . ?
Cl13 Bi11 Cl63 90.8(2) . . ?
Cl12 Bi11 Cl63 175.5(2) . . ?
Cl62 Bi11 Cl63 85.0(2) . . yes
Cl31 Bi11 Cl51 176.8(3) . 2_655 ?
Cl13 Bi11 Cl51 89.2(2) . 2_655 ?
Cl12 Bi11 Cl51 90.9(2) . 2_655 ?
Cl62 Bi11 Cl51 87.5(2) . 2_655 yes
Cl63 Bi11 Cl51 86.2(2) . 2_655 yes
Cl43 Bi21 Cl21 91.4(2) . . ?
Cl43 Bi21 Cl42 91.6(3) . . ?
Cl21 Bi21 Cl42 89.5(2) . . ?
Cl43 Bi21 Cl63 177.6(2) . 1_545 ?
Cl21 Bi21 Cl63 86.5(2) . 1_545 ?
Cl42 Bi21 Cl63 89.4(2) . 1_545 ?
Cl43 Bi21 Cl62 95.4(3) . . ?
Cl21 Bi21 Cl62 87.8(2) . . ?
Cl42 Bi21 Cl62 172.6(2) . . ?
Cl63 Bi21 Cl62 83.6(2) 1_545 . yes
Cl43 Bi21 Cl51 89.2(2) . . ?
Cl21 Bi21 Cl51 176.05(19) . . ?
Cl42 Bi21 Cl51 86.6(2) . . ?
Cl63 Bi21 Cl51 93.0(2) 1_545 . yes
Cl62 Bi21 Cl51 96.1(2) . . yes
Bi1 Cl5 Bi2 177.0(3) . 4 yes
Bi11 Cl51 Bi21 178.6(3) 2_645 . yes
Bi1 Cl6 Bi2 171.7(3) . . yes
Bi1 Cl61 Bi2 170.6(3) . 1_565 yes
Bi11 Cl62 Bi21 171.0(3) . . yes
Bi21 Cl63 Bi11 172.9(3) 1_565 . yes
N2 C1 N1 124.8(16) . . ?
N4 C11 N3 122.3(15) . . ?
N6 C2 N5 123.2(16) . . ?
C22 N7 C21 54.3(15) . . ?
N8 C21 N7 125.2(18) . . ?
N8 C22 N7 126.2(17) . . ?
C22 N8 C21 54.3(15) . . ?
N10 C3 N9 124.5(18) . . ?
C32 N11 C31 40(3) . . ?
N12 C31 N11 123.5(18) . . ?
N12 C32 N11 124.2(18) . . ?
C32 N12 C31 40(3) . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         3.377
_refine_diff_density_min         -2.415
_refine_diff_density_rms         0.360
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_form3
_database_code_depnum_ccdc_archive 'CCDC 1920695'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H15 Bi2 Cl9 N6 O0'
_chemical_formula_weight         872.22

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   21.422(9)
_cell_length_b                   7.546(3)
_cell_length_c                   26.404(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.17(3)
_cell_angle_gamma                90.00
_cell_volume                     4268(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      2.8017
_cell_measurement_theta_max      28.7901

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4024
_exptl_crystal_size_mid          0.1947
_exptl_crystal_size_min          0.0972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    17.593
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30152
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         28.85
_reflns_number_total             10473
_reflns_number_gt                6800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   vecmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10473
_refine_ls_number_parameters     273
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.66415(4) 0.26443(9) 0.45814(3) 0.01732(17) Uani 1 1 d . . .
Bi2 Bi 0.50041(4) 0.75426(8) 0.36857(3) 0.01786(17) Uani 1 1 d . . .
Bi11 Bi 0.16808(4) 0.20056(8) 0.29251(3) 0.01901(18) Uani 1 1 d . . .
Bi21 Bi 0.00049(5) 0.70370(8) 0.37647(2) 0.01988(19) Uani 1 1 d . . .
Cl1 Cl 0.7226(3) 0.5273(7) 0.4970(3) 0.0399(16) Uani 1 1 d . . .
Cl11 Cl 0.7341(3) 0.0338(7) 0.5015(2) 0.0314(14) Uani 1 1 d . . .
Cl12 Cl 0.2458(3) -0.0075(8) 0.2476(3) 0.0344(15) Uani 1 1 d . . .
Cl13 Cl 0.2218(3) 0.4796(7) 0.2573(3) 0.0389(17) Uani 1 1 d . . .
Cl2 Cl 0.5731(3) 0.7377(7) 0.2914(2) 0.0253(11) Uani 1 1 d . . .
Cl21 Cl 0.0689(3) 0.6987(7) 0.4539(2) 0.0262(13) Uani 1 1 d . . .
Cl3 Cl 0.7338(3) 0.2651(7) 0.3792(2) 0.0294(13) Uani 1 1 d . . .
Cl31 Cl 0.2322(3) 0.2010(7) 0.3740(2) 0.0326(15) Uani 1 1 d . . .
Cl4 Cl 0.4306(3) 0.9836(7) 0.3266(2) 0.0291(14) Uani 1 1 d . . .
Cl41 Cl 0.4341(3) 0.5036(7) 0.3303(2) 0.0278(13) Uani 1 1 d . . .
Cl42 Cl -0.0597(3) 0.9708(7) 0.4128(2) 0.0296(13) Uani 1 1 d . . .
Cl43 Cl -0.0769(3) 0.4920(7) 0.4202(2) 0.0281(13) Uani 1 1 d . . .
Cl5 Cl 0.4166(3) 0.7423(7) 0.4547(3) 0.0313(12) Uani 1 1 d . . .
Cl51 Cl 0.0878(3) 0.1933(7) 0.2063(3) 0.0304(12) Uani 1 1 d . . .
Cl6 Cl 0.5756(3) 0.4856(7) 0.4116(2) 0.0363(14) Uani 1 1 d . . .
Cl61 Cl 0.5901(3) 0.9877(7) 0.4143(2) 0.0316(14) Uani 1 1 d . . .
Cl62 Cl 0.0960(3) -0.0835(7) 0.3313(2) 0.0368(15) Uani 1 1 d . . .
Cl63 Cl 0.0732(3) 0.4178(7) 0.3369(2) 0.0342(14) Uani 1 1 d . . .
N1 N -0.0449(7) 0.770(2) 0.5351(8) 0.032(5) Uiso 1 1 d D . .
H1A H -0.0339 0.6872 0.5147 0.039 Uiso 1 1 calc R . .
H1B H -0.0170 0.8300 0.5512 0.039 Uiso 1 1 calc R . .
C1 C -0.1022(8) 0.805(2) 0.5414(7) 0.027(5) Uiso 1 1 d D . .
H1 H -0.1129 0.8955 0.5637 0.032 Uiso 1 1 calc R . .
N2 N -0.1454(8) 0.723(2) 0.5190(7) 0.038(5) Uiso 1 1 d D . .
H2A H -0.1365 0.6384 0.4983 0.046 Uiso 1 1 calc R . .
H2B H -0.1837 0.7505 0.5245 0.046 Uiso 1 1 calc R . .
N3 N 0.5480(7) 0.239(2) 0.2887(7) 0.026(4) Uiso 1 1 d D . .
H3A H 0.5330 0.1521 0.2716 0.031 Uiso 1 1 calc R . .
H3B H 0.5233 0.3157 0.3021 0.031 Uiso 1 1 calc R . .
C11 C 0.6062(7) 0.255(2) 0.2941(9) 0.034(5) Uiso 1 1 d D . .
H11 H 0.6214 0.3506 0.3127 0.041 Uiso 1 1 calc R . .
N4 N 0.6449(8) 0.148(2) 0.2753(7) 0.038(5) Uiso 1 1 d D . .
H4A H 0.6319 0.0584 0.2579 0.045 Uiso 1 1 calc R . .
H4B H 0.6843 0.1633 0.2798 0.045 Uiso 1 1 calc R . .
N5 N 0.9551(11) 0.149(3) 0.2757(9) 0.078(8) Uiso 1 1 d D . .
H5A H 0.9355 0.0976 0.2514 0.093 Uiso 1 1 calc R . .
H5B H 0.9952 0.1545 0.2753 0.093 Uiso 1 1 calc R . .
C2 C 0.9255(10) 0.217(4) 0.3114(11) 0.085(12) Uiso 1 1 d D . .
H2 H 0.9496 0.2708 0.3364 0.102 Uiso 1 1 calc R . .
N6 N 0.8677(9) 0.223(2) 0.3184(8) 0.035(5) Uiso 1 1 d D . .
H6A H 0.8428 0.1753 0.2966 0.043 Uiso 1 1 calc R . .
H6B H 0.8530 0.2739 0.3448 0.043 Uiso 1 1 calc R . .
N7 N 0.3697(9) 0.211(2) 0.4283(8) 0.035(5) Uiso 1 1 d D . .
H7A H 0.3463 0.1962 0.4543 0.042 Uiso 1 1 calc R . .
H7B H 0.3541 0.2036 0.3983 0.042 Uiso 1 1 calc R . .
C21 C 0.4268(11) 0.244(5) 0.4340(11) 0.105(14) Uiso 1 1 d D . .
H21 H 0.4509 0.2597 0.4051 0.126 Uiso 1 1 calc R . .
N8 N 0.4532(14) 0.257(4) 0.4760(13) 0.109(12) Uiso 1 1 d D . .
H8A H 0.4321 0.2436 0.5034 0.131 Uiso 1 1 calc R . .
H8B H 0.4925 0.2801 0.4776 0.131 Uiso 1 1 calc R . .
N9 N 0.7078(7) 0.747(2) 0.3587(8) 0.034(5) Uiso 1 1 d D . .
H9A H 0.6849 0.8132 0.3777 0.041 Uiso 1 1 calc R . .
H9B H 0.6908 0.6831 0.3355 0.041 Uiso 1 1 calc R . .
C3 C 0.7662(7) 0.745(2) 0.3648(7) 0.023(4) Uiso 1 1 d D . .
H3 H 0.7894 0.6719 0.3436 0.027 Uiso 1 1 calc R . .
N10 N 0.7953(9) 0.833(2) 0.3975(7) 0.046(6) Uiso 1 1 d D . .
H10A H 0.7752 0.9019 0.4177 0.055 Uiso 1 1 calc R . .
H10B H 0.8352 0.8253 0.3996 0.055 Uiso 1 1 calc R . .
N11 N 0.2997(10) 0.761(3) 0.3598(10) 0.059(7) Uiso 1 1 d D . .
H11A H 0.3237 0.7179 0.3829 0.071 Uiso 1 1 calc R . .
H11B H 0.3155 0.8154 0.3342 0.071 Uiso 1 1 calc R . .
C31 C 0.2417(11) 0.745(5) 0.3635(11) 0.104(14) Uiso 1 1 d D . .
H31 H 0.2180 0.7946 0.3375 0.125 Uiso 1 1 calc R . .
N12 N 0.2118(10) 0.670(3) 0.3983(9) 0.055(6) Uiso 1 1 d D . .
H12A H 0.2315 0.6226 0.4233 0.066 Uiso 1 1 calc R . .
H12B H 0.1717 0.6668 0.3972 0.066 Uiso 1 1 calc R . .


_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 2.559(6) . yes
Bi1 Cl11 2.563(6) . yes
Bi1 Cl3 2.567(6) . yes
Bi1 Cl6 2.806(6) . yes
Bi1 Cl61 2.864(6) 1_545 yes
Bi1 Cl5 2.885(7) 3_666 yes
Bi2 Cl4 2.540(6) . yes
Bi2 Cl41 2.571(6) . yes
Bi2 Cl2 2.572(7) . yes
Bi2 Cl6 2.826(6) . yes
Bi2 Cl61 2.871(6) . yes
Bi2 Cl5 2.902(7) . yes
Bi11 Cl31 2.550(6) . yes
Bi11 Cl13 2.575(6) . yes
Bi11 Cl12 2.581(6) . yes
Bi11 Cl62 2.834(6) . yes
Bi11 Cl51 2.849(7) . yes
Bi11 Cl63 2.865(6) . yes
Bi21 Cl21 2.512(6) . yes
Bi21 Cl43 2.577(6) . yes
Bi21 Cl42 2.579(6) . yes
Bi21 Cl63 2.860(6) . yes
Bi21 Cl62 2.864(6) 1_565 yes
Bi21 Cl51 2.887(7) 2 yes
Cl5 Bi1 2.885(7) 3_666 ?
Cl51 Bi21 2.887(7) 2_545 ?
Cl61 Bi1 2.864(5) 1_565 ?
Cl62 Bi21 2.864(6) 1_545 ?
N1 C1 1.267(11) . ?
C1 N2 1.260(11) . ?
N3 C11 1.261(11) . ?
C11 N4 1.264(11) . ?
N5 C2 1.249(12) . ?
C2 N6 1.251(12) . ?
N7 C21 1.257(12) . ?
C21 N8 1.247(12) . ?
N9 C3 1.262(11) . ?
C3 N10 1.254(11) . ?
N11 C31 1.253(12) . ?
C31 N12 1.256(12) . ?

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
Cl1 Bi1 Cl11 93.6(2) . . ?
Cl1 Bi1 Cl3 92.3(2) . . ?
Cl11 Bi1 Cl3 91.4(2) . . ?
Cl1 Bi1 Cl6 92.5(2) . . ?
Cl11 Bi1 Cl6 172.8(2) . . ?
Cl3 Bi1 Cl6 92.11(19) . . ?
Cl1 Bi1 Cl61 175.5(2) . 1_545 ?
Cl11 Bi1 Cl61 90.44(19) . 1_545 ?
Cl3 Bi1 Cl61 89.75(18) . 1_545 ?
Cl6 Bi1 Cl61 83.3(2) . 1_545 yes
Cl1 Bi1 Cl5 89.3(2) . 3_666 ?
Cl11 Bi1 Cl5 89.01(19) . 3_666 ?
Cl3 Bi1 Cl5 178.37(18) . 3_666 ?
Cl6 Bi1 Cl5 87.33(19) . 3_666 yes
Cl61 Bi1 Cl5 88.66(18) 1_545 3_666 yes
Cl4 Bi2 Cl41 90.3(2) . . ?
Cl4 Bi2 Cl2 92.56(19) . . ?
Cl41 Bi2 Cl2 89.34(18) . . ?
Cl4 Bi2 Cl6 176.96(18) . . ?
Cl41 Bi2 Cl6 86.78(19) . . ?
Cl2 Bi2 Cl6 86.46(19) . . ?
Cl4 Bi2 Cl61 99.1(2) . . ?
Cl41 Bi2 Cl61 170.19(17) . . ?
Cl2 Bi2 Cl61 87.54(18) . . ?
Cl6 Bi2 Cl61 83.7(2) . . yes
Cl4 Bi2 Cl5 89.90(19) . . ?
Cl41 Bi2 Cl5 86.70(19) . . ?
Cl2 Bi2 Cl5 175.35(17) . . ?
Cl6 Bi2 Cl5 90.89(19) . . yes
Cl61 Bi2 Cl5 95.97(18) . . yes
Cl31 Bi11 Cl13 93.6(2) . . ?
Cl31 Bi11 Cl12 92.4(2) . . ?
Cl13 Bi11 Cl12 92.4(2) . . ?
Cl31 Bi11 Cl62 89.36(19) . . ?
Cl13 Bi11 Cl62 173.4(2) . . ?
Cl12 Bi11 Cl62 93.4(2) . . ?
Cl31 Bi11 Cl51 175.4(2) . . ?
Cl13 Bi11 Cl51 89.81(19) . . ?
Cl12 Bi11 Cl51 90.5(2) . . ?
Cl62 Bi11 Cl51 86.93(18) . . yes
Cl31 Bi11 Cl63 92.03(19) . . ?
Cl13 Bi11 Cl63 89.9(2) . . ?
Cl12 Bi11 Cl63 174.88(19) . . ?
Cl62 Bi11 Cl63 84.10(18) . . yes
Cl51 Bi11 Cl63 84.88(18) . . yes
Cl21 Bi21 Cl43 90.05(19) . . ?
Cl21 Bi21 Cl42 90.02(18) . . ?
Cl43 Bi21 Cl42 89.71(19) . . ?
Cl21 Bi21 Cl63 88.21(18) . . ?
Cl43 Bi21 Cl63 92.74(18) . . ?
Cl42 Bi21 Cl63 176.97(19) . . ?
Cl21 Bi21 Cl62 86.06(19) . 1_565 ?
Cl43 Bi21 Cl62 174.40(19) . 1_565 ?
Cl42 Bi21 Cl62 94.31(18) . 1_565 ?
Cl63 Bi21 Cl62 83.12(18) . 1_565 yes
Cl21 Bi21 Cl51 174.21(18) . 2 ?
Cl43 Bi21 Cl51 84.32(19) . 2 ?
Cl42 Bi21 Cl51 88.59(18) . 2 ?
Cl63 Bi21 Cl51 93.41(18) . 2 yes
Cl62 Bi21 Cl51 99.65(18) 1_565 2 yes
Bi1 Cl5 Bi2 178.5(3) 3_666 . yes
Bi11 Cl51 Bi21 175.3(3) . 2_545 yes
Bi1 Cl6 Bi2 170.5(3) . . yes
Bi1 Cl61 Bi2 170.6(2) 1_565 . yes
Bi11 Cl62 Bi21 164.8(2) . 1_545 yes
Bi21 Cl63 Bi11 165.7(2) . . yes
N2 C1 N1 123.1(16) . . ?
N3 C11 N4 123.0(16) . . ?
N5 C2 N6 129(2) . . ?
N8 C21 N7 124(2) . . ?
N10 C3 N9 124.8(16) . . ?
N11 C31 N12 127(2) . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         5.912
_refine_diff_density_min         -4.203
_refine_diff_density_rms         0.532
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
