# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 1818903'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2018-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br5, 2(C6 H14 N)'
_chemical_formula_sum            'C12 H28 Bi Br5 N2'
_chemical_formula_weight         808.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Bi Br'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9337(4)
_cell_length_b                   7.8094(2)
_cell_length_c                   21.1115(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.785(3)
_cell_angle_gamma                90
_cell_volume                     2132.15(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7423
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.3640
_cell_measurement_theta_min      3.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12034
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.596
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   87.00   1.0000   14.2600
omega____ theta____ kappa____ phi______ frames
    -       11.3879   38.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   85.00   1.0000   14.2600
omega____ theta____ kappa____ phi______ frames
    -       11.3879   57.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   47.00   1.0000   14.2600
omega____ theta____ kappa____ phi______ frames
    -       11.3879  -99.0000  120.0000 67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0066198000
_diffrn_orient_matrix_UB_12      0.0012376000
_diffrn_orient_matrix_UB_13      0.0333992000
_diffrn_orient_matrix_UB_21      0.0529971000
_diffrn_orient_matrix_UB_22      0.0207472000
_diffrn_orient_matrix_UB_23      -0.0036194000
_diffrn_orient_matrix_UB_31      -0.0124895000
_diffrn_orient_matrix_UB_32      0.0884212000
_diffrn_orient_matrix_UB_33      0.0003726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3364
_reflns_number_total             3743
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+18.8263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B), C5(H5A,H5B),
 C12(H12A,H12B), C10(H10A,H10B), C3(H3A,H3B), C7(H7A,H7B), C1(H1C,H1D),
 C11(H11A,H11B), C4(H4A,H4B), C2(H2C,H2D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.39135(2) 0.44851(2) 0.19496(2) 0.00706(1) Uani 1 1 d . . . . .
Br2 Br 0.48563(2) 0.74750(2) 0.15724(2) 0.01206(2) Uani 1 1 d . . . . .
Br1 Br 0.52445(2) 0.44322(2) 0.30529(2) 0.01206(2) Uani 1 1 d . . . . .
Br4 Br 0.26899(2) 0.43600(2) 0.08289(2) 0.01336(2) Uani 1 1 d . . . . .
Br3 Br 0.53035(2) 0.23947(2) 0.13844(2) 0.01231(2) Uani 1 1 d . . . . .
Br5 Br 0.28367(2) 0.13480(2) 0.23747(2) 0.01209(2) Uani 1 1 d . . . . .
N2 N 0.80644(5) 0.50179(9) 0.58375(3) 0.01056(19) Uani 1 1 d . . . . .
H2A H 0.7958 0.3866 0.5835 0.013 Uiso 1 1 calc R . . . .
H2B H 0.8471 0.5260 0.6181 0.013 Uiso 1 1 calc R . . . .
N1 N 0.45753(6) -0.00823(9) 0.71754(3) 0.0129(2) Uani 1 1 d . . . . .
H1A H 0.4919 0.0119 0.7547 0.016 Uiso 1 1 calc R . . . .
H1B H 0.4554 -0.1237 0.7120 0.016 Uiso 1 1 calc R . . . .
C8 C 0.83249(7) 0.43979(11) 0.46833(4) 0.0135(2) Uani 1 1 d . . . . .
H8A H 0.8868 0.4475 0.4359 0.016 Uiso 1 1 calc R . . . .
H8B H 0.8284 0.3187 0.4819 0.016 Uiso 1 1 calc R . . . .
C6 C 0.34841(7) 0.05406(11) 0.72459(5) 0.0176(3) Uani 1 1 d . . . . .
H6A H 0.3445 0.1757 0.7116 0.021 Uiso 1 1 calc R . . . .
H6B H 0.3291 0.0472 0.7697 0.021 Uiso 1 1 calc R . . . .
C9 C 0.72957(7) 0.48927(11) 0.43771(4) 0.0126(2) Uani 1 1 d . . . . .
H9A H 0.7138 0.4064 0.4034 0.015 Uiso 1 1 calc R . . . .
H9B H 0.7373 0.6033 0.4179 0.015 Uiso 1 1 calc R . . . .
C5 C 0.27158(7) -0.04943(11) 0.68514(4) 0.0170(3) Uani 1 1 d . . . . .
H5A H 0.2839 -0.1726 0.6934 0.020 Uiso 1 1 calc R . . . .
H5B H 0.2009 -0.0223 0.6995 0.020 Uiso 1 1 calc R . . . .
C12 C 0.70357(7) 0.58776(11) 0.59288(4) 0.0164(2) Uani 1 1 d . . . . .
H12A H 0.7145 0.6921 0.6187 0.020 Uiso 1 1 calc R . . . .
H12B H 0.6587 0.5097 0.6172 0.020 Uiso 1 1 calc R . . . .
C10 C 0.63655(7) 0.49562(12) 0.48259(4) 0.0151(2) Uani 1 1 d . . . . .
H10A H 0.5725 0.5148 0.4573 0.018 Uiso 1 1 calc R . . . .
H10B H 0.6300 0.3838 0.5043 0.018 Uiso 1 1 calc R . . . .
C3 C 0.38169(7) -0.03895(11) 0.58392(4) 0.0158(3) Uani 1 1 d . . . . .
H3A H 0.3730 -0.0363 0.5373 0.019 Uiso 1 1 calc R . . . .
H3B H 0.4107 -0.1521 0.5956 0.019 Uiso 1 1 calc R . . . .
C7 C 0.86591(7) 0.54748(10) 0.52519(4) 0.0118(2) Uani 1 1 d . . . . .
H7A H 0.9407 0.5299 0.5335 0.014 Uiso 1 1 calc R . . . .
H7B H 0.8550 0.6701 0.5153 0.014 Uiso 1 1 calc R . . . .
C1 C 0.51994(7) 0.06641(11) 0.66523(4) 0.0155(2) Uani 1 1 d . . . . .
H1C H 0.5773 -0.0130 0.6557 0.019 Uiso 1 1 calc R . . . .
H1D H 0.5509 0.1754 0.6802 0.019 Uiso 1 1 calc R . . . .
C11 C 0.64741(7) 0.63753(10) 0.53241(4) 0.0136(2) Uani 1 1 d . . . . .
H11A H 0.6844 0.7351 0.5132 0.016 Uiso 1 1 calc R . . . .
H11B H 0.5773 0.6779 0.5434 0.016 Uiso 1 1 calc R . . . .
C4 C 0.27609(7) -0.01904(12) 0.61422(5) 0.0191(3) Uani 1 1 d . . . . .
H4A H 0.2508 0.0983 0.6054 0.023 Uiso 1 1 calc R . . . .
H4B H 0.2276 -0.0996 0.5931 0.023 Uiso 1 1 calc R . . . .
C2 C 0.45854(7) 0.10095(11) 0.60402(4) 0.0148(2) Uani 1 1 d . . . . .
H2C H 0.5082 0.1179 0.5693 0.018 Uiso 1 1 calc R . . . .
H2D H 0.4200 0.2095 0.6092 0.018 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 Br2 2.75673(10) . ?
Bi1 Br1 2.87765(13) . ?
Bi1 Br4 2.83010(13) . ?
Bi1 Br3 2.71659(11) . ?
Bi1 Br5 2.96332(10) . ?
Bi1 Br5 3.05998(11) 2 ?
Br5 Bi1 3.06002(12) 2_545 ?
N2 C12 1.5051(11) . ?
N2 C7 1.5077(11) . ?
N1 C6 1.5022(11) . ?
N1 C1 1.4950(11) . ?
C8 C9 1.5217(12) . ?
C8 C7 1.5235(12) . ?
C6 C5 1.5203(13) . ?
C9 C10 1.5423(12) . ?
C5 C4 1.5179(13) . ?
C12 C11 1.5110(13) . ?
C10 C11 1.5330(12) . ?
C3 C4 1.5240(13) . ?
C3 C2 1.5330(13) . ?
C1 C2 1.5314(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
Br2 Bi1 Br1 89.077(3) . . ?
Br2 Bi1 Br4 91.848(3) . . ?
Br2 Bi1 Br5 177.872(3) . . ?
Br2 Bi1 Br5 93.725(3) . 2 ?
Br1 Bi1 Br5 91.227(3) . . ?
Br1 Bi1 Br5 93.881(3) . 2 ?
Br4 Bi1 Br1 176.092(3) . . ?
Br4 Bi1 Br5 87.988(3) . . ?
Br4 Bi1 Br5 89.849(3) . 2 ?
Br3 Bi1 Br2 94.823(3) . . ?
Br3 Bi1 Br1 87.405(3) . . ?
Br3 Bi1 Br4 88.733(3) . . ?
Br3 Bi1 Br5 87.295(3) . . ?
Br3 Bi1 Br5 171.376(3) . 2 ?
Br5 Bi1 Br5 84.154(3) . 2 ?
Bi1 Br5 Bi1 152.618(3) . 2_545 ?
C12 N2 C7 117.47(6) . . ?
C1 N1 C6 117.67(7) . . ?
C9 C8 C7 115.57(7) . . ?
N1 C6 C5 112.43(7) . . ?
C8 C9 C10 115.62(7) . . ?
C4 C5 C6 115.06(8) . . ?
N2 C12 C11 114.96(7) . . ?
C11 C10 C9 112.32(7) . . ?
C4 C3 C2 113.11(7) . . ?
N2 C7 C8 111.90(7) . . ?
N1 C1 C2 114.39(7) . . ?
C12 C11 C10 115.60(7) . . ?
C5 C4 C3 116.41(8) . . ?
C1 C2 C3 115.77(7) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_330K
_database_code_depnum_ccdc_archive 'CCDC 1842453'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Bi Br5 N2'
_chemical_formula_weight         808.89

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.183(2)
_cell_length_b                   8.0474(12)
_cell_length_c                   21.122(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.895(6)
_cell_angle_gamma                90.00
_cell_volume                     2240.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    330(2)
_cell_measurement_reflns_used    4911
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.55

_exptl_crystal_description       needle-like
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    16.781
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      330(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27082
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         24.41
_reflns_number_total             3562
_reflns_number_gt                2390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1351P)²+158.9610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     182
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1033
_refine_ls_wR_factor_ref         0.3001
_refine_ls_wR_factor_gt          0.2733
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.013
_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 0.60778(9) 0.53643(14) 0.69187(6) 0.0524(5) Uani 1 1 d . . .
Br2 Br 0.4757(3) 0.3260(5) 0.63545(19) 0.0788(11) Uani 1 1 d . . .
Br1 Br 0.4763(3) 0.5317(5) 0.7997(2) 0.0796(11) Uani 1 1 d . . .
Br5 Br 0.5117(3) 0.8215(5) 0.6475(2) 0.0921(13) Uani 1 1 d . . .
Br4 Br 0.7257(3) 0.5191(5) 0.5819(2) 0.0842(12) Uani 1 1 d . . .
Br3 Br 0.7215(3) 0.2451(5) 0.74200(19) 0.0838(12) Uani 1 1 d . . .
C2 C 0.622(4) 0.550(5) 0.953(3) 0.16(2) Uani 1 1 d DU . .
H2A H 0.6165 0.6674 0.9635 0.193 Uiso 1 1 calc R . .
H2B H 0.5590 0.5140 0.9331 0.193 Uiso 1 1 calc R . .
N1 N 0.814(2) 0.584(5) 0.9175(12) 0.094(10) Uani 1 1 d DU . .
H1A H 0.8164 0.6841 0.8987 0.112 Uiso 1 1 calc R . .
H1B H 0.8559 0.5161 0.8960 0.112 Uiso 1 1 calc R . .
C1 C 0.710(2) 0.519(6) 0.912(2) 0.109(13) Uani 1 1 d DU . .
H1C H 0.7174 0.3987 0.9106 0.131 Uiso 1 1 calc R . .
H1D H 0.6871 0.5505 0.8694 0.131 Uiso 1 1 calc R . .
C5 C 0.837(4) 0.457(7) 1.024(2) 0.15(3) Uani 1 1 d DU . .
H5A H 0.8882 0.4529 1.0571 0.180 Uiso 1 1 calc R . .
H5B H 0.8422 0.3557 0.9990 0.180 Uiso 1 1 calc R . .
C4 C 0.735(4) 0.462(10) 1.053(2) 0.22(4) Uani 1 1 d DU . .
H4A H 0.7303 0.5645 1.0769 0.263 Uiso 1 1 calc R . .
H4B H 0.7317 0.3712 1.0834 0.263 Uiso 1 1 calc R . .
C6 C 0.855(3) 0.601(5) 0.9828(13) 0.098(13) Uani 1 1 d DU . .
H6A H 0.9279 0.6197 0.9809 0.117 Uiso 1 1 calc R . .
H6B H 0.8253 0.6987 1.0020 0.117 Uiso 1 1 calc R . .
C3 C 0.645(4) 0.450(8) 1.011(3) 0.15(2) Uani 1 1 d DU . .
H3A H 0.5871 0.4653 1.0379 0.180 Uiso 1 1 calc R . .
H3B H 0.6425 0.3354 0.9968 0.180 Uiso 1 1 calc R . .
C8 C 0.198(3) 0.552(4) 0.6868(13) 0.080(9) Uani 1 1 d DU . .
H8A H 0.2108 0.6698 0.6935 0.096 Uiso 1 1 calc R . .
H8B H 0.2601 0.4989 0.7013 0.096 Uiso 1 1 calc R . .
N2 N 0.034(3) 0.589(4) 0.7235(13) 0.099(9) Uani 1 1 d DU . .
H2C H -0.0040 0.5951 0.7586 0.118 Uiso 1 1 calc R . .
H2D H 0.0444 0.6939 0.7104 0.118 Uiso 1 1 calc R . .
C12 C -0.028(3) 0.505(5) 0.6742(18) 0.110(12) Uani 1 1 d DU . .
H12A H -0.0369 0.3886 0.6850 0.132 Uiso 1 1 calc R . .
H12B H -0.0941 0.5565 0.6704 0.132 Uiso 1 1 calc R . .
C9 C 0.214(4) 0.544(8) 0.6181(13) 0.15(2) Uani 1 1 d DU . .
H9A H 0.2478 0.6453 0.6050 0.186 Uiso 1 1 calc R . .
H9B H 0.2588 0.4521 0.6094 0.186 Uiso 1 1 calc R . .
C10 C 0.121(4) 0.524(9) 0.579(2) 0.18(3) Uani 1 1 d DU . .
H10A H 0.1176 0.6154 0.5490 0.215 Uiso 1 1 calc R . .
H10B H 0.1269 0.4222 0.5550 0.215 Uiso 1 1 calc R . .
C11 C 0.027(4) 0.520(8) 0.614(2) 0.15(2) Uani 1 1 d DU . .
H11A H -0.0086 0.4343 0.5904 0.184 Uiso 1 1 calc R . .
H11B H -0.0034 0.6226 0.5991 0.184 Uiso 1 1 calc R . .
C7 C 0.133(3) 0.519(7) 0.7423(16) 0.134(18) Uani 1 1 d DU . .
H7A H 0.1281 0.4004 0.7503 0.161 Uiso 1 1 calc R . .
H7B H 0.1600 0.5732 0.7800 0.161 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 Br2 2.693(4) . ?
Bi1 Br5 2.777(4) . ?
Bi1 Br4 2.817(4) . ?
Bi1 Br1 2.884(4) . ?
Bi1 Br3 2.970(4) . ?
Bi1 Br3 3.120(4) 2_656 ?
Br3 Bi1 3.120(4) 2_646 ?
C2 C3 1.48(2) . ?
C2 C1 1.491(10) . ?
N1 C1 1.477(10) . ?
N1 C6 1.48(2) . ?
C5 C6 1.47(2) . ?
C5 C4 1.48(2) . ?
C4 C3 1.48(2) . ?
C8 C9 1.471(19) . ?
C8 C7 1.487(10) . ?
N2 C12 1.476(9) . ?
N2 C7 1.476(9) . ?
C12 C11 1.47(2) . ?
C9 C10 1.47(2) . ?
C10 C11 1.47(2) . ?

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 Bi1 Br5 94.68(14) . . ?
Br2 Bi1 Br4 88.01(13) . . ?
Br5 Bi1 Br4 90.99(14) . . ?
Br2 Bi1 Br1 87.07(12) . . ?
Br5 Bi1 Br1 90.05(13) . . ?
Br4 Bi1 Br1 175.04(13) . . ?
Br2 Bi1 Br3 88.90(13) . . ?
Br5 Bi1 Br3 176.35(14) . . ?
Br4 Bi1 Br3 88.44(12) . . ?
Br1 Bi1 Br3 90.82(12) . . ?
Br2 Bi1 Br3 173.27(13) . 2_656 ?
Br5 Bi1 Br3 91.64(13) . 2_656 ?
Br4 Bi1 Br3 89.56(12) . 2_656 ?
Br1 Bi1 Br3 95.26(12) . 2_656 ?
Br3 Bi1 Br3 84.75(4) . 2_656 ?
Bi1 Br3 Bi1 160.26(17) . 2_646 ?
C3 C2 C1 104(4) . . ?
C1 N1 C6 116(3) . . ?
N1 C1 C2 129(4) . . ?
C6 C5 C4 113(4) . . ?
C5 C4 C3 118(4) . . ?
C5 C6 N1 114(3) . . ?
C4 C3 C2 128(5) . . ?
C9 C8 C7 150(4) . . ?
C12 N2 C7 119(4) . . ?
C11 C12 N2 107(3) . . ?
C10 C9 C8 115(4) . . ?
C11 C10 C9 115(4) . . ?
C10 C11 C12 151(5) . . ?
N2 C7 C8 104(3) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        24.41
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         3.291
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.362
####################################################################### 
# 
# 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_285K
_database_code_depnum_ccdc_archive 'CCDC 1842454'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Bi Br5 N2'
_chemical_formula_weight         808.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.1935(2)
_cell_length_b                   8.00660(10)
_cell_length_c                   20.9454(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.293(2)
_cell_angle_gamma                90
_cell_volume                     2212.01(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6801
_cell_measurement_theta_min      3.9610
_cell_measurement_theta_max      73.0990

_exptl_crystal_description       needle-like
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    26.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12566
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.920
_diffrn_reflns_theta_max         73.361
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4318
_reflns_number_gt                3967
_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-2013 (Sheldrick, 2013)'
_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)+(0.0528P)²+37.0401P]
 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         4318
_refine_ls_number_parameters     181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.39142(3) 0.54731(5) 0.30830(2) 0.03576(14) Uani 1 1 d . . . . .
Br3 Br 0.52489(9) 0.34089(18) 0.36665(7) 0.0544(3) Uani 1 1 d . . . . .
Br4 Br 0.52218(11) 0.53680(18) 0.19996(6) 0.0546(3) Uani 1 1 d . . . . .
Br2 Br 0.28138(10) 0.25241(18) 0.25934(6) 0.0554(3) Uani 1 1 d . . . . .
Br5 Br 0.48609(11) 0.83758(18) 0.35206(7) 0.0605(4) Uani 1 1 d . . . . .
Br1 Br 0.27322(11) 0.52746(19) 0.41828(7) 0.0580(3) Uani 1 1 d . . . . .
N2 N 0.5364(9) 0.0999(18) 0.2235(6) 0.068(3) Uani 1 1 d . . . . .
H2A H 0.5013 0.0737 0.2636 0.081 Uiso 1 1 calc R U . . .
H2B H 0.5318 0.2222 0.2170 0.081 Uiso 1 1 calc R U . . .
N1 N 0.3113(8) 0.1039(18) 0.4193(5) 0.063(3) Uani 1 1 d . . . . .
H1A H 0.3066 0.2210 0.4043 0.075 Uiso 1 1 calc R U . . .
H1B H 0.3581 0.0449 0.3907 0.075 Uiso 1 1 calc R U . . .
C2 C 0.3451(12) -0.047(2) 0.5226(7) 0.070(4) Uani 1 1 d . . . . .
H1 H 0.4006 -0.0559 0.5550 0.084 Uiso 1 1 calc R U . . .
H2 H 0.3503 -0.1448 0.4937 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2103(12) 0.028(2) 0.4111(7) 0.076(5) Uani 1 1 d . . . . .
H6A H 0.1792 0.0733 0.3713 0.091 Uiso 1 1 calc R U . . .
H6B H 0.2203 -0.0936 0.4041 0.091 Uiso 1 1 calc R U . . .
C1 C 0.3589(12) 0.105(2) 0.4855(7) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.4325 0.1258 0.4817 0.085 Uiso 1 1 calc R U . . .
H4 H 0.3302 0.1999 0.5096 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6452(14) 0.056(3) 0.2326(11) 0.100(7) Uani 1 1 d . . . . .
H12A H 0.6696 0.1091 0.2727 0.121 Uiso 1 1 calc R U . . .
H12B H 0.6489 -0.0666 0.2394 0.121 Uiso 1 1 calc R U . . .
C7 C 0.4814(13) 0.019(2) 0.1710(8) 0.078(5) Uani 1 1 d . . . . .
H7A H 0.4812 -0.1030 0.1795 0.094 Uiso 1 1 calc R U . . .
H7B H 0.4101 0.0570 0.1717 0.094 Uiso 1 1 calc R U . . .
C3 C 0.2438(15) -0.054(3) 0.5559(8) 0.105(8) Uani 1 1 d . . . . .
H3A H 0.2475 -0.1473 0.5871 0.126 Uiso 1 1 calc R U . . .
H3B H 0.2370 0.0500 0.5807 0.126 Uiso 1 1 calc R U . . .
C4 C 0.1485(14) -0.076(3) 0.5168(10) 0.107(8) Uani 1 1 d . . . . .
H4A H 0.0897 -0.0599 0.5446 0.128 Uiso 1 1 calc R U . . .
H4B H 0.1457 -0.1925 0.5006 0.128 Uiso 1 1 calc R U . . .
C5 C 0.1395(12) 0.046(3) 0.4596(10) 0.104(8) Uani 1 1 d . . . . .
H5A H 0.0708 0.0331 0.4401 0.125 Uiso 1 1 calc R U . . .
H5B H 0.1448 0.1609 0.4763 0.125 Uiso 1 1 calc R U . . .
C10 C 0.7110(16) 0.048(4) 0.1221(11) 0.123(10) Uani 1 1 d . . . . .
H10A H 0.7384 -0.0667 0.1199 0.147 Uiso 1 1 calc R U . . .
H10B H 0.7599 0.1216 0.1004 0.147 Uiso 1 1 calc R U . . .
C9 C 0.6195(17) 0.050(5) 0.0846(12) 0.153(13) Uani 1 1 d D . . . .
H9A H 0.6243 -0.0441 0.0543 0.184 Uiso 1 1 calc R U . . .
H9B H 0.6218 0.1534 0.0585 0.184 Uiso 1 1 calc R U . . .
C11 C 0.7120(17) 0.094(5) 0.1867(12) 0.176(18) Uani 1 1 d . . . . .
H11A H 0.7787 0.0566 0.2039 0.212 Uiso 1 1 calc R U . . .
H11B H 0.7150 0.2180 0.1865 0.212 Uiso 1 1 calc R U . . .
C8 C 0.5162(15) 0.043(6) 0.1105(10) 0.21(2) Uani 1 1 d D . . . .
H8A H 0.4846 0.1495 0.0968 0.253 Uiso 1 1 calc R U . . .
H8B H 0.4817 -0.0448 0.0848 0.253 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 2.6888(12) . ?
Bi1 Br5 2.7838(13) . ?
Bi1 Br1 2.8152(14) . ?
Bi1 Br4 2.8826(14) . ?
Bi1 Br2 2.9440(13) . ?
Bi1 Br2 3.1233(13) 2 ?
Br2 Bi1 3.1234(13) 2_545 ?
N2 C7 1.46(2) . ?
N2 C12 1.49(2) . ?
N1 C6 1.472(18) . ?
N1 C1 1.510(18) . ?
C2 C1 1.46(2) . ?
C2 C3 1.52(2) . ?
C6 C5 1.40(2) . ?
C12 C11 1.35(3) . ?
C7 C8 1.37(3) . ?
C3 C4 1.50(3) . ?
C4 C5 1.55(3) . ?
C10 C11 1.40(3) . ?
C10 C9 1.43(3) . ?
C9 C8 1.479(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
Br3 Bi1 Br5 94.54(5) . . ?
Br3 Bi1 Br1 87.85(4) . . ?
Br5 Bi1 Br1 91.74(5) . . ?
Br3 Bi1 Br4 86.70(4) . . ?
Br5 Bi1 Br4 90.66(4) . . ?
Br1 Bi1 Br4 174.20(4) . . ?
Br3 Bi1 Br2 88.75(4) . . ?
Br5 Bi1 Br2 176.67(5) . . ?
Br1 Bi1 Br2 87.81(4) . . ?
Br4 Bi1 Br2 90.09(4) . . ?
Br3 Bi1 Br2 173.33(4) . 2 ?
Br5 Bi1 Br2 91.60(4) . 2 ?
Br1 Bi1 Br2 89.35(4) . 2 ?
Br4 Bi1 Br2 95.85(4) . 2 ?
Br2 Bi1 Br2 85.097(13) . 2 ?
Bi1 Br2 Bi1 158.25(6) . 2_545 ?
C7 N2 C12 116.9(15) . . ?
C6 N1 C1 117.9(11) . . ?
C1 C2 C3 113.3(16) . . ?
C5 C6 N1 119.2(15) . . ?
C2 C1 N1 115.3(14) . . ?
C11 C12 N2 120(2) . . ?
C8 C7 N2 117.6(18) . . ?
C4 C3 C2 119.3(14) . . ?
C3 C4 C5 113.5(17) . . ?
C6 C5 C4 117.1(18) . . ?
C11 C10 C9 121(2) . . ?
C10 C9 C8 125(2) . . ?
C12 C11 C10 129(3) . . ?
C7 C8 C9 132(2) . . ?

_refine_diff_density_max         2.760
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.245

_shelxl_version_number           2013-2



