# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1560210'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 (IPr)SbBr3*2THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Br3 N2 Sb, 2(C4 H8 O)'
_chemical_formula_sum            'C35 H52 Br3 N2 O2 Sb'
_chemical_formula_weight         894.26

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'
O O 0.0492 0.0322 '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'
Sb Sb -0.0562 5.8946 '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                   12.9636(3)
_cell_length_b                   20.2935(4)
_cell_length_c                   14.3419(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.532(2)
_cell_angle_gamma                90
_cell_volume                     3748.53(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37516
_cell_measurement_theta_min      3.9960
_cell_measurement_theta_max      76.2730

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    9.821
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            75905
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.791
_diffrn_reflns_theta_max         76.682
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7831
_reflns_number_gt                7201
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0678P)²+9.3111P] 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         7831
_refine_ls_number_parameters     462
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.26976(5) 0.25232(3) 0.50339(4) 0.05336(17) Uani 1 1 d . . . . .
Sb1 Sb 0.27441(2) 0.23648(2) 0.31513(2) 0.02510(10) Uani 0.9309(17) 1 d . . P A
1
Br2 Br 0.27504(5) 0.23604(4) 0.12492(4) 0.04786(17) Uani 0.9309(17) 1 d . . P A
1
Br3 Br 0.32852(4) 0.35492(2) 0.30968(4) 0.04110(15) Uani 0.9309(17) 1 d . . P A
1
Sb2 Sb 0.2698(3) 0.2757(4) 0.3181(3) 0.0438(18) Uani 0.0691(17) 1 d . . P A 2
Br4 Br 0.2647(8) 0.2783(7) 0.1326(7) 0.068(3) Uani 0.0691(17) 1 d . . P A 2
Br5 Br 0.3244(6) 0.1606(5) 0.3132(7) 0.068(3) Uani 0.0691(17) 1 d . . P A 2
N1 N 0.0403(2) 0.30743(15) 0.2590(2) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.0393(2) 0.20184(15) 0.2660(2) 0.0278(6) Uani 1 1 d . . . . .
C1 C 0.1016(3) 0.25483(17) 0.2818(3) 0.0238(7) Uani 1 1 d . . . . .
C2 C -0.0593(3) 0.2872(2) 0.2277(3) 0.0381(9) Uani 1 1 d . . . . .
H2 H -0.1166 0.3147 0.2069 0.046 Uiso 1 1 calc R U . . .
C3 C -0.0600(3) 0.2211(2) 0.2321(3) 0.0385(9) Uani 1 1 d . . . . .
H3 H -0.1177 0.1930 0.2152 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0674(3) 0.37711(17) 0.2656(3) 0.0284(7) Uani 1 1 d . . . . .
C5 C 0.0797(3) 0.4106(2) 0.1821(3) 0.0350(8) Uani 1 1 d . . . . .
C6 C 0.0999(4) 0.4782(2) 0.1905(4) 0.0440(10) Uani 1 1 d . . . . .
H6 H 0.1089 0.5030 0.1358 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1069(4) 0.5096(2) 0.2758(4) 0.0462(11) Uani 1 1 d . . . . .
H7 H 0.1211 0.5555 0.2797 0.055 Uiso 1 1 calc R U . . .
C8 C 0.0934(4) 0.4749(2) 0.3552(4) 0.0434(10) Uani 1 1 d . . . . .
H8 H 0.0986 0.4974 0.4136 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0722(3) 0.4077(2) 0.3533(3) 0.0347(8) Uani 1 1 d . . . . .
C10 C 0.0727(4) 0.3777(2) 0.0863(3) 0.0474(11) Uani 1 1 d . . . . .
H10 H 0.0744 0.3289 0.0964 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1648(6) 0.3960(3) 0.0339(4) 0.0682(17) Uani 1 1 d . . . . .
H11A H 0.1580 0.3739 -0.0272 0.102 Uiso 1 1 calc R U . . .
H11B H 0.2295 0.3821 0.0707 0.102 Uiso 1 1 calc R U . . .
H11C H 0.1660 0.4439 0.0247 0.102 Uiso 1 1 calc R U . . .
C12 C -0.0302(5) 0.3948(3) 0.0288(4) 0.0677(16) Uani 1 1 d . . . . .
H12A H -0.0338 0.3732 -0.0326 0.102 Uiso 1 1 calc R U . . .
H12B H -0.0350 0.4427 0.0201 0.102 Uiso 1 1 calc R U . . .
H12C H -0.0878 0.3796 0.0620 0.102 Uiso 1 1 calc R U . . .
C13 C 0.0526(4) 0.3706(2) 0.4416(3) 0.0466(11) Uani 1 1 d . . . . .
H13 H 0.0764 0.3242 0.4345 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1129(6) 0.3985(3) 0.5304(4) 0.0662(16) Uani 1 1 d . . . . .
H14A H 0.0975 0.3725 0.5847 0.099 Uiso 1 1 calc R U . . .
H14B H 0.0925 0.4444 0.5386 0.099 Uiso 1 1 calc R U . . .
H14C H 0.1875 0.3964 0.5248 0.099 Uiso 1 1 calc R U . . .
C15 C -0.0640(5) 0.3683(4) 0.4508(5) 0.0729(18) Uani 1 1 d . . . . .
H15A H -0.0756 0.3442 0.5078 0.109 Uiso 1 1 calc R U . . .
H15B H -0.1003 0.3460 0.3959 0.109 Uiso 1 1 calc R U . . .
H15C H -0.0906 0.4134 0.4544 0.109 Uiso 1 1 calc R U . . .
C16 C 0.0686(3) 0.13360(18) 0.2879(3) 0.0296(8) Uani 1 1 d . . . . .
C17 C 0.0900(3) 0.09244(19) 0.2141(3) 0.0339(8) Uani 1 1 d . . . . .
C18 C 0.1181(4) 0.0279(2) 0.2387(4) 0.0441(10) Uani 1 1 d . . . . .
H18 H 0.1337 -0.0019 0.1912 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1238(4) 0.0062(2) 0.3300(4) 0.0493(11) Uani 1 1 d . . . . .
H19 H 0.1447 -0.0378 0.3446 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0995(4) 0.0474(2) 0.4006(4) 0.0477(11) Uani 1 1 d . . . . .
H20 H 0.1031 0.0315 0.4632 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0695(3) 0.1125(2) 0.3804(3) 0.0375(9) Uani 1 1 d . . . . .
C22 C 0.0759(4) 0.1124(2) 0.1113(3) 0.0423(10) Uani 1 1 d . . . . .
H22 H 0.0791 0.1615 0.1078 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1605(5) 0.0839(3) 0.0562(4) 0.0601(14) Uani 1 1 d . . . . .
H23A H 0.1481 0.0982 -0.0094 0.090 Uiso 1 1 calc R U . . .
H23B H 0.1588 0.0356 0.0590 0.090 Uiso 1 1 calc R U . . .
H23C H 0.2287 0.0996 0.0838 0.090 Uiso 1 1 calc R U . . .
C24 C -0.0317(5) 0.0902(3) 0.0659(4) 0.0637(15) Uani 1 1 d . . . . .
H24A H -0.0407 0.1032 -0.0003 0.095 Uiso 1 1 calc R U . . .
H24B H -0.0856 0.1110 0.0986 0.095 Uiso 1 1 calc R U . . .
H24C H -0.0373 0.0422 0.0706 0.095 Uiso 1 1 calc R U . . .
C25 C 0.0287(4) 0.1552(2) 0.4558(4) 0.0513(12) Uani 1 1 d . . . . .
H25 H 0.0482 0.2020 0.4446 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0735(7) 0.1364(3) 0.5550(4) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.0448 0.1655 0.6002 0.122 Uiso 1 1 calc R U . . .
H26B H 0.1492 0.1411 0.5613 0.122 Uiso 1 1 calc R U . . .
H26C H 0.0554 0.0906 0.5674 0.122 Uiso 1 1 calc R U . . .
C27 C -0.0895(5) 0.1510(3) 0.4472(5) 0.077(2) Uani 1 1 d . . . . .
H27A H -0.1155 0.1786 0.4955 0.116 Uiso 1 1 calc R U . . .
H27B H -0.1105 0.1052 0.4555 0.116 Uiso 1 1 calc R U . . .
H27C H -0.1185 0.1665 0.3850 0.116 Uiso 1 1 calc R U . . .
O101 O 0.4983(3) 0.2197(2) 0.3390(3) 0.0531(8) Uani 1 1 d . . . . .
C101 C 0.5429(5) 0.2022(5) 0.2573(5) 0.089(3) Uani 1 1 d . . . . .
H10A H 0.5035 0.2224 0.2013 0.106 Uiso 1 1 calc R U . . .
H10B H 0.5422 0.1537 0.2493 0.106 Uiso 1 1 calc R U . . .
C102 C 0.6514(5) 0.2271(4) 0.2696(5) 0.082(2) Uani 1 1 d . . . . .
H10C H 0.7009 0.1907 0.2863 0.098 Uiso 1 1 calc R U . . .
H10D H 0.6690 0.2483 0.2112 0.098 Uiso 1 1 calc R U . . .
C103 C 0.6542(9) 0.2730(6) 0.3425(8) 0.142(5) Uani 1 1 d . . . . .
H10E H 0.6524 0.3182 0.3164 0.171 Uiso 1 1 calc R U . . .
H10F H 0.7194 0.2679 0.3849 0.171 Uiso 1 1 calc R U . . .
C104 C 0.5658(4) 0.2633(3) 0.3948(4) 0.0586(14) Uani 1 1 d . . . . .
H10G H 0.5881 0.2435 0.4570 0.070 Uiso 1 1 calc R U . . .
H10H H 0.5306 0.3057 0.4042 0.070 Uiso 1 1 calc R U . . .
O201 O 0.7859(12) 0.5428(8) 0.2240(13) 0.184(6) Uani 0.708(15) 1 d D U P B 1
C201 C 0.6910(17) 0.5365(11) 0.2527(16) 0.178(8) Uani 0.708(15) 1 d D U P B 1
H20A H 0.6361 0.5458 0.2006 0.213 Uiso 0.708(15) 1 calc R U P B 1
H20B H 0.6827 0.5671 0.3051 0.213 Uiso 0.708(15) 1 calc R U P B 1
C202 C 0.6853(17) 0.4638(12) 0.2855(14) 0.164(7) Uani 0.708(15) 1 d D U P B 1
H20C H 0.6943 0.4626 0.3549 0.196 Uiso 0.708(15) 1 calc R U P B 1
H20D H 0.6155 0.4461 0.2639 0.196 Uiso 0.708(15) 1 calc R U P B 1
C203 C 0.7581(16) 0.4243(9) 0.2529(16) 0.127(7) Uani 0.708(15) 1 d D U P B 1
H20E H 0.7292 0.3969 0.1991 0.152 Uiso 0.708(15) 1 calc R U P B 1
H20F H 0.7941 0.3961 0.3027 0.152 Uiso 0.708(15) 1 calc R U P B 1
C204 C 0.8211(12) 0.4749(11) 0.226(2) 0.186(9) Uani 0.708(15) 1 d D U P B 1
H20G H 0.8385 0.4641 0.1625 0.224 Uiso 0.708(15) 1 calc R U P B 1
H20H H 0.8868 0.4731 0.2687 0.224 Uiso 0.708(15) 1 calc R U P B 1
O301 O 0.705(2) 0.5202(14) 0.1406(18) 0.136(10) Uani 0.292(15) 1 d D U P B 2
C301 C 0.6583(17) 0.5103(12) 0.217(2) 0.075(7) Uani 0.292(15) 1 d D U P B 2
H30A H 0.5821 0.5124 0.2007 0.090 Uiso 0.292(15) 1 calc R U P B 2
H30B H 0.6788 0.5452 0.2637 0.090 Uiso 0.292(15) 1 calc R U P B 2
C302 C 0.689(2) 0.4421(12) 0.259(2) 0.076(6) Uani 0.292(15) 1 d D U P B 2
H30C H 0.7011 0.4452 0.3280 0.091 Uiso 0.292(15) 1 calc R U P B 2
H30D H 0.6325 0.4103 0.2418 0.091 Uiso 0.292(15) 1 calc R U P B 2
C303 C 0.777(2) 0.4207(8) 0.2255(19) 0.048(5) Uani 0.292(15) 1 d D U P B 2
H30E H 0.7649 0.3799 0.1879 0.058 Uiso 0.292(15) 1 calc R U P B 2
H30F H 0.8340 0.4136 0.2763 0.058 Uiso 0.292(15) 1 calc R U P B 2
C304 C 0.7955(18) 0.4770(12) 0.168(2) 0.079(7) Uani 0.292(15) 1 d D U P B 2
H30G H 0.8218 0.4608 0.1098 0.095 Uiso 0.292(15) 1 calc R U P B 2
H30H H 0.8512 0.5040 0.2020 0.095 Uiso 0.292(15) 1 calc R U P B 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
Br1 Sb2 2.700(5) . ?
Br1 Sb1 2.7266(6) . ?
Sb1 C1 2.268(3) . ?
Sb1 Br3 2.5076(6) . ?
Sb1 Br2 2.7288(6) . ?
Sb1 O101 2.904(3) . ?
Sb2 C1 2.224(5) . ?
Sb2 Br5 2.444(12) . ?
Sb2 Br4 2.654(11) . ?
N1 C1 1.349(5) . ?
N1 C2 1.381(5) . ?
N1 C4 1.458(5) . ?
N2 C1 1.348(5) . ?
N2 C3 1.380(5) . ?
N2 C16 1.461(5) . ?
C2 C3 1.343(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.397(6) . ?
C4 C5 1.401(6) . ?
C5 C6 1.399(6) . ?
C5 C10 1.520(6) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(6) . ?
C10 C12 1.527(8) . ?
C10 C11 1.527(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(7) . ?
C13 C15 1.532(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.393(6) . ?
C16 C17 1.400(6) . ?
C17 C18 1.394(6) . ?
C17 C22 1.519(6) . ?
C18 C19 1.375(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.527(6) . ?
C22 C23 1.537(7) . ?
C22 C24 1.537(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(8) . ?
C25 C27 1.525(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O101 C101 1.409(7) . ?
O101 C104 1.424(7) . ?
C101 C102 1.486(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.399(12) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.453(11) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O201 C201 1.347(18) . ?
O201 C204 1.45(2) . ?
C201 C202 1.55(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.361(17) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.39(2) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O301 C301 1.33(2) . ?
O301 C304 1.48(2) . ?
C301 C302 1.54(2) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.35(2) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.45(2) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?

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
C1 Sb1 Br3 96.27(9) . . ?
C1 Sb1 Br1 93.27(9) . . ?
Br3 Sb1 Br1 87.46(2) . . ?
C1 Sb1 Br2 84.54(9) . . ?
Br3 Sb1 Br2 86.52(2) . . ?
Br1 Sb1 Br2 173.32(2) . . ?
C1 Sb1 O101 173.92(12) . . ?
Br3 Sb1 O101 80.60(8) . . ?
Br1 Sb1 O101 91.81(7) . . ?
Br2 Sb1 O101 90.04(7) . . ?
C1 Sb2 Br5 95.2(3) . . ?
C1 Sb2 Br4 81.8(3) . . ?
Br5 Sb2 Br4 88.0(4) . . ?
C1 Sb2 Br1 95.00(19) . . ?
Br5 Sb2 Br1 83.8(3) . . ?
Br4 Sb2 Br1 170.9(4) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C4 128.4(3) . . ?
C2 N1 C4 121.3(3) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C16 125.7(3) . . ?
C3 N2 C16 123.6(3) . . ?
N2 C1 N1 105.4(3) . . ?
N2 C1 Sb2 138.0(3) . . ?
N1 C1 Sb2 116.2(3) . . ?
N2 C1 Sb1 117.6(2) . . ?
N1 C1 Sb1 136.2(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C9 C4 C5 123.8(4) . . ?
C9 C4 N1 118.3(3) . . ?
C5 C4 N1 117.7(3) . . ?
C6 C5 C4 116.1(4) . . ?
C6 C5 C10 120.0(4) . . ?
C4 C5 C10 123.9(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.2(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 116.2(4) . . ?
C8 C9 C13 121.4(4) . . ?
C4 C9 C13 122.5(4) . . ?
C5 C10 C12 110.3(5) . . ?
C5 C10 C11 111.6(4) . . ?
C12 C10 C11 111.2(5) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.2(4) . . ?
C9 C13 C15 110.3(5) . . ?
C14 C13 C15 110.9(4) . . ?
C9 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.7(4) . . ?
C21 C16 N2 118.0(4) . . ?
C17 C16 N2 118.2(4) . . ?
C18 C17 C16 115.9(4) . . ?
C18 C17 C22 119.7(4) . . ?
C16 C17 C22 124.2(4) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 117.3(4) . . ?
C16 C21 C25 122.3(4) . . ?
C20 C21 C25 120.1(4) . . ?
C17 C22 C23 112.6(4) . . ?
C17 C22 C24 109.6(4) . . ?
C23 C22 C24 109.8(4) . . ?
C17 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.6(5) . . ?
C26 C25 C21 113.1(5) . . ?
C27 C25 C21 109.6(4) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C21 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C101 O101 C104 109.9(5) . . ?
C101 O101 Sb1 115.5(3) . . ?
C104 O101 Sb1 122.3(3) . . ?
O101 C101 C102 106.7(6) . . ?
O101 C101 H10A 110.4 . . ?
C102 C101 H10A 110.4 . . ?
O101 C101 H10B 110.4 . . ?
C102 C101 H10B 110.4 . . ?
H10A C101 H10B 108.6 . . ?
C103 C102 C101 105.0(6) . . ?
C103 C102 H10C 110.7 . . ?
C101 C102 H10C 110.7 . . ?
C103 C102 H10D 110.7 . . ?
C101 C102 H10D 110.7 . . ?
H10C C102 H10D 108.8 . . ?
C102 C103 C104 109.9(6) . . ?
C102 C103 H10E 109.7 . . ?
C104 C103 H10E 109.7 . . ?
C102 C103 H10F 109.7 . . ?
C104 C103 H10F 109.7 . . ?
H10E C103 H10F 108.2 . . ?
O101 C104 C103 105.3(6) . . ?
O101 C104 H10G 110.7 . . ?
C103 C104 H10G 110.7 . . ?
O101 C104 H10H 110.7 . . ?
C103 C104 H10H 110.7 . . ?
H10G C104 H10H 108.8 . . ?
C201 O201 C204 101.5(14) . . ?
O201 C201 C202 105.0(12) . . ?
O201 C201 H20A 110.7 . . ?
C202 C201 H20A 110.7 . . ?
O201 C201 H20B 110.7 . . ?
C202 C201 H20B 110.7 . . ?
H20A C201 H20B 108.8 . . ?
C203 C202 C201 113.4(13) . . ?
C203 C202 H20C 108.9 . . ?
C201 C202 H20C 108.9 . . ?
C203 C202 H20D 108.9 . . ?
C201 C202 H20D 108.9 . . ?
H20C C202 H20D 107.7 . . ?
C202 C203 C204 96.4(15) . . ?
C202 C203 H20E 112.5 . . ?
C204 C203 H20E 112.5 . . ?
C202 C203 H20F 112.5 . . ?
C204 C203 H20F 112.5 . . ?
H20E C203 H20F 110.0 . . ?
C203 C204 O201 120.9(13) . . ?
C203 C204 H20G 107.1 . . ?
O201 C204 H20G 107.1 . . ?
C203 C204 H20H 107.1 . . ?
O201 C204 H20H 107.1 . . ?
H20G C204 H20H 106.8 . . ?
C301 O301 C304 96.7(15) . . ?
O301 C301 C302 109.4(15) . . ?
O301 C301 H30A 109.8 . . ?
C302 C301 H30A 109.8 . . ?
O301 C301 H30B 109.8 . . ?
C302 C301 H30B 109.8 . . ?
H30A C301 H30B 108.2 . . ?
C303 C302 C301 110.1(15) . . ?
C303 C302 H30C 109.6 . . ?
C301 C302 H30C 109.6 . . ?
C303 C302 H30D 109.6 . . ?
C301 C302 H30D 109.6 . . ?
H30C C302 H30D 108.2 . . ?
C302 C303 C304 98.6(14) . . ?
C302 C303 H30E 112.0 . . ?
C304 C303 H30E 112.0 . . ?
C302 C303 H30F 112.0 . . ?
C304 C303 H30F 112.0 . . ?
H30E C303 H30F 109.7 . . ?
C303 C304 O301 116.1(16) . . ?
C303 C304 H30G 108.3 . . ?
O301 C304 H30G 108.3 . . ?
C303 C304 H30H 108.3 . . ?
O301 C304 H30H 108.3 . . ?
H30G C304 H30H 107.4 . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1560215'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 (aIPr)BiBr3*2THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Bi Br3 N2, 2(C4 H8 O)'
_chemical_formula_sum            'C35 H52 Bi Br3 N2 O2'
_chemical_formula_weight         981.49

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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.105(2)
_cell_length_b                   11.908(2)
_cell_length_c                   15.263(3)
_cell_angle_alpha                98.77(3)
_cell_angle_beta                 102.17(3)
_cell_angle_gamma                96.09(3)
_cell_volume                     1929.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1368
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      40.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    7.705
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            31667
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.121
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             6703
_reflns_number_gt                5830
_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       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0751P)²+4.2580P] 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         6703
_refine_ls_number_parameters     426
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.37359(2) 0.94996(2) 0.35560(2) 0.04778(12) Uani 1 1 d . . . . .
Br1 Br 0.17290(8) 0.78528(10) 0.29461(8) 0.0855(3) Uani 1 1 d . . . . .
Br2 Br 0.61630(7) 1.10177(5) 0.45204(5) 0.05190(19) Uani 1 1 d . . . . .
Br3 Br 0.36059(10) 1.02533(10) 0.19786(7) 0.0860(3) Uani 1 1 d . . . . .
C1 C 0.6328(6) 0.7051(5) 0.2859(5) 0.0443(15) Uani 1 1 d . . . . .
H1 H 0.6830 0.6692 0.2499 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5394(6) 0.7528(5) 0.3968(4) 0.0377(13) Uani 1 1 d . . . . .
H2 H 0.5136 0.7544 0.4525 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5015(6) 0.8167(5) 0.3321(4) 0.0391(13) Uani 1 1 d . . . . .
C4 C 0.6881(6) 0.6069(5) 0.4179(5) 0.0478(16) Uani 1 1 d . . . . .
C5 C 0.6371(7) 0.4896(5) 0.3956(5) 0.0538(19) Uani 1 1 d . . . . .
C6 C 0.7020(9) 0.4180(7) 0.4468(7) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.6706 0.3386 0.4362 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8088(9) 0.4585(7) 0.5114(8) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.8510 0.4072 0.5444 0.090 Uiso 1 1 calc R U . . .
C8 C 0.8563(8) 0.5741(7) 0.5294(7) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.9307 0.6010 0.5749 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7967(7) 0.6523(6) 0.4818(6) 0.0578(19) Uani 1 1 d . . . . .
C10 C 0.5195(8) 0.4434(6) 0.3234(6) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.4847 0.5093 0.2987 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5482(13) 0.3618(9) 0.2452(8) 0.105(4) Uani 1 1 d . . . . .
H11A H 0.6172 0.3993 0.2244 0.158 Uiso 1 1 calc R U . . .
H11B H 0.4743 0.3420 0.1946 0.158 Uiso 1 1 calc R U . . .
H11C H 0.5714 0.2917 0.2664 0.158 Uiso 1 1 calc R U . . .
C12 C 0.4221(10) 0.3804(9) 0.3622(8) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.4516 0.3111 0.3810 0.134 Uiso 1 1 calc R U . . .
H12B H 0.3440 0.3588 0.3156 0.134 Uiso 1 1 calc R U . . .
H12C H 0.4079 0.4307 0.4151 0.134 Uiso 1 1 calc R U . . .
C13 C 0.8490(7) 0.7786(6) 0.5037(7) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.7954 0.8177 0.4601 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9800(8) 0.7999(8) 0.4906(7) 0.075(2) Uani 1 1 d . . . . .
H14A H 1.0357 0.7649 0.5340 0.113 Uiso 1 1 calc R U . . .
H14B H 1.0077 0.8827 0.5011 0.113 Uiso 1 1 calc R U . . .
H14C H 0.9817 0.7658 0.4283 0.113 Uiso 1 1 calc R U . . .
C15 C 0.8432(9) 0.8330(7) 0.6000(8) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.7576 0.8190 0.6071 0.125 Uiso 1 1 calc R U . . .
H15B H 0.8705 0.9159 0.6099 0.125 Uiso 1 1 calc R U . . .
H15C H 0.8980 0.7989 0.6446 0.125 Uiso 1 1 calc R U . . .
C16 C 0.5545(7) 0.8172(6) 0.1744(5) 0.0493(16) Uani 1 1 d . . . . .
C17 C 0.4610(10) 0.7562(10) 0.1013(6) 0.085(3) Uani 1 1 d . . . . .
C18 C 0.4641(12) 0.7822(12) 0.0146(6) 0.098(4) Uani 1 1 d . . . . .
H18 H 0.4039 0.7413 -0.0374 0.117 Uiso 1 1 calc R U . . .
C19 C 0.5509(13) 0.8643(12) 0.0041(7) 0.096(4) Uani 1 1 d . . . . .
H19 H 0.5520 0.8797 -0.0550 0.116 Uiso 1 1 calc R U . . .
C20 C 0.6367(10) 0.9250(8) 0.0775(7) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.6956 0.9836 0.0685 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6415(7) 0.9044(6) 0.1659(5) 0.0526(17) Uani 1 1 d . . . . .
C22 C 0.393(5) 0.636(4) 0.126(4) 0.085(12) Uani 0.39(7) 1 d . . P A 1
H22 H 0.4014 0.6425 0.1929 0.103 Uiso 0.39(7) 1 calc R U P A 1
C23 C 0.437(5) 0.525(3) 0.087(3) 0.088(12) Uani 0.39(7) 1 d . . P A 1
H23A H 0.3941 0.4599 0.1054 0.131 Uiso 0.39(7) 1 calc R U P A 1
H23B H 0.5268 0.5306 0.1098 0.131 Uiso 0.39(7) 1 calc R U P A 1
H23C H 0.4173 0.5152 0.0201 0.131 Uiso 0.39(7) 1 calc R U P A 1
C24 C 0.255(4) 0.640(4) 0.076(4) 0.099(14) Uani 0.39(7) 1 d . . P A 1
H24A H 0.2462 0.6244 0.0102 0.149 Uiso 0.39(7) 1 calc R U P A 1
H24B H 0.2322 0.7155 0.0948 0.149 Uiso 0.39(7) 1 calc R U P A 1
H24C H 0.1993 0.5810 0.0932 0.149 Uiso 0.39(7) 1 calc R U P A 1
C22A C 0.360(3) 0.680(4) 0.1084(14) 0.092(13) Uani 0.61(7) 1 d . . P A 2
H22A H 0.3600 0.6910 0.1747 0.110 Uiso 0.61(7) 1 calc R U P A 2
C23A C 0.373(5) 0.558(4) 0.081(2) 0.119(13) Uani 0.61(7) 1 d . . P A 2
H23D H 0.3703 0.5419 0.0159 0.179 Uiso 0.61(7) 1 calc R U P A 2
H23E H 0.3042 0.5091 0.0939 0.179 Uiso 0.61(7) 1 calc R U P A 2
H23F H 0.4523 0.5426 0.1158 0.179 Uiso 0.61(7) 1 calc R U P A 2
C24A C 0.226(3) 0.706(5) 0.0584(18) 0.131(16) Uani 0.61(7) 1 d . . P A 2
H24D H 0.2289 0.7889 0.0603 0.196 Uiso 0.61(7) 1 calc R U P A 2
H24E H 0.1633 0.6788 0.0895 0.196 Uiso 0.61(7) 1 calc R U P A 2
H24F H 0.2055 0.6663 -0.0051 0.196 Uiso 0.61(7) 1 calc R U P A 2
C25 C 0.7375(8) 0.9714(6) 0.2472(6) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.7074 0.9601 0.3030 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8638(9) 0.9259(8) 0.2548(8) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.8512 0.8427 0.2524 0.118 Uiso 1 1 calc R U . . .
H26B H 0.9205 0.9630 0.3128 0.118 Uiso 1 1 calc R U . . .
H26C H 0.8999 0.9431 0.2042 0.118 Uiso 1 1 calc R U . . .
C27 C 0.7570(11) 1.1008(7) 0.2471(9) 0.094(4) Uani 1 1 d . . . . .
H27A H 0.7755 1.1142 0.1892 0.142 Uiso 1 1 calc R U . . .
H27B H 0.8266 1.1383 0.2975 0.142 Uiso 1 1 calc R U . . .
H27C H 0.6812 1.1328 0.2545 0.142 Uiso 1 1 calc R U . . .
N1 N 0.6222(5) 0.6848(4) 0.3673(4) 0.0375(11) Uani 1 1 d . . . . .
N2 N 0.5627(5) 0.7830(4) 0.2633(4) 0.0393(11) Uani 1 1 d . . . . .
O101 O 0.8155(9) 0.5608(8) 0.2136(8) 0.131(4) Uani 1 1 d D . . . .
C101 C 0.8969(16) 0.5069(15) 0.2758(12) 0.151(7) Uani 1 1 d D . . . .
H10A H 0.9456 0.5654 0.3279 0.182 Uiso 1 1 calc R U . . .
H10B H 0.8472 0.4498 0.2996 0.182 Uiso 1 1 calc R U . . .
C102 C 0.9756(19) 0.4539(19) 0.2311(13) 0.174(9) Uani 1 1 d D . . . .
H10C H 0.9460 0.3705 0.2127 0.209 Uiso 1 1 calc R U . . .
H10D H 1.0606 0.4652 0.2706 0.209 Uiso 1 1 calc R U . . .
C103 C 0.9753(11) 0.5068(13) 0.1516(9) 0.121(5) Uani 1 1 d D . . . .
H10E H 0.9550 0.4474 0.0957 0.145 Uiso 1 1 calc R U . . .
H10F H 1.0581 0.5504 0.1565 0.145 Uiso 1 1 calc R U . . .
C104 C 0.8788(12) 0.5856(11) 0.1481(8) 0.106(4) Uani 1 1 d D . . . .
H10G H 0.9182 0.6668 0.1624 0.127 Uiso 1 1 calc R U . . .
H10H H 0.8216 0.5710 0.0871 0.127 Uiso 1 1 calc R U . . .
O201 O -0.110(3) 0.746(3) -0.0191(19) 0.318(10) Uani 1 1 d D U . . .
C201 C -0.028(3) 0.858(3) 0.005(2) 0.326(12) Uani 1 1 d D U . . .
H20A H -0.0771 0.9225 0.0003 0.391 Uiso 1 1 calc R U . . .
H20B H 0.0241 0.8689 0.0677 0.391 Uiso 1 1 calc R U . . .
C202 C 0.046(2) 0.851(3) -0.060(2) 0.258(11) Uani 1 1 d D U . . .
H20C H 0.0952 0.7866 -0.0579 0.309 Uiso 1 1 calc R U . . .
H20D H 0.1002 0.9240 -0.0564 0.309 Uiso 1 1 calc R U . . .
C203 C -0.061(2) 0.830(3) -0.1336(19) 0.240(9) Uani 1 1 d D U . . .
H20E H -0.0390 0.7987 -0.1911 0.288 Uiso 1 1 calc R U . . .
H20F H -0.0963 0.9018 -0.1409 0.288 Uiso 1 1 calc R U . . .
C204 C -0.154(2) 0.745(2) -0.112(2) 0.231(9) Uani 1 1 d D U . . .
H20G H -0.2383 0.7681 -0.1248 0.277 Uiso 1 1 calc R U . . .
H20H H -0.1576 0.6675 -0.1482 0.277 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 C3 2.277(6) . ?
Bi1 Br3 2.6763(11) . ?
Bi1 Br1 2.7055(14) . ?
Bi1 Br2 3.0299(15) . ?
Bi1 Br2 3.0723(10) 2_676 ?
Br2 Bi1 3.0723(10) 2_676 ?
C1 N2 1.312(8) . ?
C1 N1 1.329(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(9) . ?
C2 N1 1.387(7) . ?
C2 H2 0.9500 . ?
C3 N2 1.399(7) . ?
C4 C9 1.379(11) . ?
C4 C5 1.412(9) . ?
C4 N1 1.455(8) . ?
C5 C6 1.397(11) . ?
C5 C10 1.509(12) . ?
C6 C7 1.361(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(10) . ?
C8 H8 0.9500 . ?
C9 C13 1.513(10) . ?
C10 C12 1.523(11) . ?
C10 C11 1.531(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.511(10) . ?
C13 C15 1.530(14) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.382(10) . ?
C16 C17 1.398(13) . ?
C16 N2 1.463(8) . ?
C17 C22A 1.40(3) . ?
C17 C18 1.411(14) . ?
C17 C22 1.68(5) . ?
C18 C19 1.351(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.357(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(11) . ?
C20 H20 0.9500 . ?
C21 C25 1.507(12) . ?
C22 C23 1.53(5) . ?
C22 C24 1.57(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A C23A 1.48(4) . ?
C22A C24A 1.60(3) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C27 1.533(10) . ?
C25 C26 1.545(11) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O101 C104 1.387(13) . ?
O101 C101 1.441(16) . ?
C101 C102 1.365(16) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.449(19) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.495(16) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O201 C204 1.40(2) . ?
O201 C201 1.48(2) . ?
C201 C202 1.41(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.43(2) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.49(2) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?

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
C3 Bi1 Br3 97.05(16) . . ?
C3 Bi1 Br1 90.21(16) . . ?
Br3 Bi1 Br1 96.09(5) . . ?
C3 Bi1 Br2 83.07(16) . . ?
Br3 Bi1 Br2 94.70(4) . . ?
Br1 Bi1 Br2 167.92(3) . . ?
C3 Bi1 Br2 89.99(16) . 2_676 ?
Br3 Bi1 Br2 171.84(3) . 2_676 ?
Br1 Bi1 Br2 87.97(4) . 2_676 ?
Br2 Bi1 Br2 82.03(3) . 2_676 ?
Bi1 Br2 Bi1 97.97(3) . 2_676 ?
N2 C1 N1 108.8(5) . . ?
N2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C3 C2 N1 108.1(5) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 104.6(5) . . ?
C2 C3 Bi1 120.4(4) . . ?
N2 C3 Bi1 134.8(4) . . ?
C9 C4 C5 125.1(6) . . ?
C9 C4 N1 117.9(6) . . ?
C5 C4 N1 117.0(7) . . ?
C6 C5 C4 115.2(8) . . ?
C6 C5 C10 121.6(7) . . ?
C4 C5 C10 123.2(6) . . ?
C7 C6 C5 122.1(8) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 120.4(8) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.4(9) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 115.8(7) . . ?
C4 C9 C13 123.7(6) . . ?
C8 C9 C13 120.5(8) . . ?
C5 C10 C12 111.5(7) . . ?
C5 C10 C11 110.3(8) . . ?
C12 C10 C11 109.3(7) . . ?
C5 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 112.3(7) . . ?
C14 C13 C15 110.5(7) . . ?
C9 C13 C15 111.6(7) . . ?
C14 C13 H13 107.4 . . ?
C9 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.4(7) . . ?
C21 C16 N2 118.9(7) . . ?
C17 C16 N2 117.7(7) . . ?
C16 C17 C22A 125.5(12) . . ?
C16 C17 C18 116.4(10) . . ?
C22A C17 C18 117.9(14) . . ?
C16 C17 C22 112(2) . . ?
C18 C17 C22 128(2) . . ?
C19 C18 C17 121.2(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.4(9) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 122.3(9) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C20 116.1(8) . . ?
C16 C21 C25 121.7(6) . . ?
C20 C21 C25 122.2(7) . . ?
C23 C22 C24 110(3) . . ?
C23 C22 C17 115(3) . . ?
C24 C22 C17 99(3) . . ?
C23 C22 H22 110.7 . . ?
C24 C22 H22 110.7 . . ?
C17 C22 H22 110.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C22A C23A 113(2) . . ?
C17 C22A C24A 115(3) . . ?
C23A C22A C24A 111(2) . . ?
C17 C22A H22A 105.8 . . ?
C23A C22A H22A 105.8 . . ?
C24A C22A H22A 105.8 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21 C25 C27 113.4(8) . . ?
C21 C25 C26 111.3(7) . . ?
C27 C25 C26 109.3(7) . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C2 108.2(5) . . ?
C1 N1 C4 126.0(5) . . ?
C2 N1 C4 125.8(5) . . ?
C1 N2 C3 110.3(5) . . ?
C1 N2 C16 119.4(5) . . ?
C3 N2 C16 130.2(5) . . ?
C104 O101 C101 106.6(9) . . ?
C102 C101 O101 109.3(12) . . ?
C102 C101 H10A 109.8 . . ?
O101 C101 H10A 109.8 . . ?
C102 C101 H10B 109.8 . . ?
O101 C101 H10B 109.8 . . ?
H10A C101 H10B 108.3 . . ?
C101 C102 C103 105.8(12) . . ?
C101 C102 H10C 110.6 . . ?
C103 C102 H10C 110.6 . . ?
C101 C102 H10D 110.6 . . ?
C103 C102 H10D 110.6 . . ?
H10C C102 H10D 108.7 . . ?
C102 C103 C104 107.1(10) . . ?
C102 C103 H10E 110.3 . . ?
C104 C103 H10E 110.3 . . ?
C102 C103 H10F 110.3 . . ?
C104 C103 H10F 110.3 . . ?
H10E C103 H10F 108.6 . . ?
O101 C104 C103 104.9(11) . . ?
O101 C104 H10G 110.8 . . ?
C103 C104 H10G 110.8 . . ?
O101 C104 H10H 110.8 . . ?
C103 C104 H10H 110.8 . . ?
H10G C104 H10H 108.8 . . ?
C204 O201 C201 98.9(18) . . ?
C202 C201 O201 104(2) . . ?
C202 C201 H20A 111.0 . . ?
O201 C201 H20A 111.0 . . ?
C202 C201 H20B 111.0 . . ?
O201 C201 H20B 111.0 . . ?
H20A C201 H20B 109.0 . . ?
C201 C202 C203 91.8(18) . . ?
C201 C202 H20C 113.3 . . ?
C203 C202 H20C 113.3 . . ?
C201 C202 H20D 113.3 . . ?
C203 C202 H20D 113.3 . . ?
H20C C202 H20D 110.7 . . ?
C202 C203 C204 107.5(18) . . ?
C202 C203 H20E 110.2 . . ?
C204 C203 H20E 110.2 . . ?
C202 C203 H20F 110.2 . . ?
C204 C203 H20F 110.2 . . ?
H20E C203 H20F 108.5 . . ?
O201 C204 C203 103.7(17) . . ?
O201 C204 H20G 111.0 . . ?
C203 C204 H20G 111.0 . . ?
O201 C204 H20H 111.0 . . ?
C203 C204 H20H 111.0 . . ?
H20G C204 H20H 109.0 . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1560217'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [Sb(aIPr)Br2][BArF]*4THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Br2 N2 Sb, C32 H12 B F24, 4(C4 H8 O)'
_chemical_formula_sum            'C75 H80 B Br2 F24 N2 O4 Sb'
_chemical_formula_weight         1821.79

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2348(2)
_cell_length_b                   16.9730(4)
_cell_length_c                   18.9206(4)
_cell_angle_alpha                72.072(2)
_cell_angle_beta                 83.509(2)
_cell_angle_gamma                87.014(2)
_cell_volume                     4017.25(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    47393
_cell_measurement_theta_min      3.0774
_cell_measurement_theta_max      76.4032

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.802
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            81697
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         76.403
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16691
_reflns_number_gt                15403
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0816P)²+6.8472P] 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         16691
_refine_ls_number_parameters     1092
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.22597(2) 0.73415(2) 0.25780(2) 0.04679(9) Uani 1 1 d . . . . .
Br1 Br 0.30663(4) 0.59155(4) 0.30154(5) 0.0856(2) Uani 1 1 d . . . . .
Br2 Br 0.21085(4) 0.75282(4) 0.38595(3) 0.06507(14) Uani 1 1 d . . . . .
N1 N -0.0453(2) 0.59352(16) 0.27432(14) 0.0292(5) Uani 1 1 d . . . . .
N2 N -0.0170(2) 0.72096(16) 0.26343(14) 0.0287(5) Uani 1 1 d . . . . .
C1 C -0.0886(2) 0.66817(19) 0.26562(16) 0.0299(6) Uani 1 1 d . . . . .
H1 H -0.1588 0.6813 0.2617 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0573(3) 0.5996(2) 0.27764(18) 0.0335(6) Uani 1 1 d . . . . .
H2 H 0.1060 0.5554 0.2837 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0769(2) 0.67907(19) 0.27081(18) 0.0308(6) Uani 1 1 d . . . . .
C4 C -0.1003(2) 0.52027(19) 0.27793(19) 0.0327(6) Uani 1 1 d . . . . .
C5 C -0.1158(3) 0.5070(2) 0.2104(2) 0.0393(7) Uani 1 1 d . . . . .
C6 C -0.1693(3) 0.4364(2) 0.2154(2) 0.0467(8) Uani 1 1 d . . . . .
H6 H -0.1819 0.4251 0.1710 0.056 Uiso 1 1 calc R U . . .
C7 C -0.2039(3) 0.3829(2) 0.2835(3) 0.0475(9) Uani 1 1 d . . . . .
H7 H -0.2393 0.3348 0.2857 0.057 Uiso 1 1 calc R U . . .
C8 C -0.1879(3) 0.3982(2) 0.3491(2) 0.0460(8) Uani 1 1 d . . . . .
H8 H -0.2130 0.3605 0.3955 0.055 Uiso 1 1 calc R U . . .
C9 C -0.1356(3) 0.4682(2) 0.3483(2) 0.0387(7) Uani 1 1 d . . . . .
C10 C -0.0778(4) 0.5653(3) 0.1345(2) 0.0522(10) Uani 1 1 d . . . . .
H10 H -0.0371 0.6086 0.1434 0.063 Uiso 1 1 calc R U . . .
C11 C -0.1655(6) 0.6094(4) 0.0917(4) 0.100(2) Uani 1 1 d . . . . .
H11A H -0.2083 0.5684 0.0832 0.149 Uiso 1 1 calc R U . . .
H11B H -0.1386 0.6473 0.0436 0.149 Uiso 1 1 calc R U . . .
H11C H -0.2062 0.6408 0.1208 0.149 Uiso 1 1 calc R U . . .
C12 C -0.0069(7) 0.5198(4) 0.0900(3) 0.097(2) Uani 1 1 d . . . . .
H12A H 0.0476 0.4915 0.1200 0.146 Uiso 1 1 calc R U . . .
H12B H 0.0227 0.5596 0.0439 0.146 Uiso 1 1 calc R U . . .
H12C H -0.0455 0.4789 0.0777 0.146 Uiso 1 1 calc R U . . .
C13 C -0.1181(4) 0.4844(3) 0.4203(2) 0.0490(9) Uani 1 1 d . . . . .
H13 H -0.0865 0.5400 0.4073 0.059 Uiso 1 1 calc R U . . .
C14 C -0.2178(5) 0.4858(4) 0.4691(3) 0.0690(13) Uani 1 1 d . . . . .
H14A H -0.2649 0.5265 0.4405 0.104 Uiso 1 1 calc R U . . .
H14B H -0.2044 0.5010 0.5131 0.104 Uiso 1 1 calc R U . . .
H14C H -0.2480 0.4308 0.4852 0.104 Uiso 1 1 calc R U . . .
C15 C -0.0438(5) 0.4195(3) 0.4623(3) 0.0739(15) Uani 1 1 d . . . . .
H15A H -0.0710 0.3641 0.4722 0.111 Uiso 1 1 calc R U . . .
H15B H -0.0347 0.4290 0.5097 0.111 Uiso 1 1 calc R U . . .
H15C H 0.0219 0.4238 0.4319 0.111 Uiso 1 1 calc R U . . .
C16 C -0.0437(2) 0.80744(19) 0.25558(18) 0.0310(6) Uani 1 1 d . . . . .
C17 C -0.0420(3) 0.8628(2) 0.1837(2) 0.0373(7) Uani 1 1 d . . . . .
C18 C -0.0814(3) 0.9423(2) 0.1778(2) 0.0442(8) Uani 1 1 d . . . . .
H18 H -0.0814 0.9824 0.1299 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1203(3) 0.9636(2) 0.2402(2) 0.0474(9) Uani 1 1 d . . . . .
H19 H -0.1487 1.0174 0.2347 0.057 Uiso 1 1 calc R U . . .
C20 C -0.1185(3) 0.9077(2) 0.3107(2) 0.0428(8) Uani 1 1 d . . . . .
H20 H -0.1440 0.9241 0.3531 0.051 Uiso 1 1 calc R U . . .
C21 C -0.0795(3) 0.8273(2) 0.32047(19) 0.0347(7) Uani 1 1 d . . . . .
C22 C -0.0048(3) 0.8387(2) 0.1141(2) 0.0444(8) Uani 1 1 d . . . . .
H22 H 0.0259 0.7817 0.1306 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0938(4) 0.8355(4) 0.0704(3) 0.0626(12) Uani 1 1 d . . . . .
H23A H -0.1444 0.7968 0.1028 0.094 Uiso 1 1 calc R U . . .
H23B H -0.0692 0.8167 0.0273 0.094 Uiso 1 1 calc R U . . .
H23C H -0.1250 0.8908 0.0530 0.094 Uiso 1 1 calc R U . . .
C24 C 0.0773(4) 0.8965(3) 0.0654(2) 0.0590(11) Uani 1 1 d . . . . .
H24A H 0.0487 0.9527 0.0472 0.089 Uiso 1 1 calc R U . . .
H24B H 0.1025 0.8771 0.0227 0.089 Uiso 1 1 calc R U . . .
H24C H 0.1336 0.8969 0.0948 0.089 Uiso 1 1 calc R U . . .
C25 C -0.0799(3) 0.7653(2) 0.39779(19) 0.0395(7) Uani 1 1 d . . . . .
H25 H -0.0295 0.7202 0.3944 0.047 Uiso 1 1 calc R U . . .
C26 C -0.1839(3) 0.7257(3) 0.4246(2) 0.0533(10) Uani 1 1 d . . . . .
H26A H -0.2344 0.7681 0.4304 0.080 Uiso 1 1 calc R U . . .
H26B H -0.1805 0.6827 0.4727 0.080 Uiso 1 1 calc R U . . .
H26C H -0.2036 0.7009 0.3879 0.080 Uiso 1 1 calc R U . . .
C27 C -0.0465(4) 0.8045(3) 0.4542(2) 0.0553(10) Uani 1 1 d . . . . .
H27A H -0.0965 0.8470 0.4607 0.083 Uiso 1 1 calc R U . . .
H27B H 0.0200 0.8299 0.4357 0.083 Uiso 1 1 calc R U . . .
H27C H -0.0416 0.7617 0.5023 0.083 Uiso 1 1 calc R U . . .
O101 O 0.2350(3) 0.7053(2) 0.1249(2) 0.0676(9) Uani 1 1 d D . . . .
C101 C 0.1919(5) 0.6459(4) 0.0977(4) 0.0865(19) Uani 1 1 d D . . . .
H10A H 0.1266 0.6675 0.0777 0.104 Uiso 1 1 calc R U . . .
H10B H 0.1789 0.5937 0.1387 0.104 Uiso 1 1 calc R U . . .
C102 C 0.2659(4) 0.6309(3) 0.0377(3) 0.0645(12) Uani 1 1 d D . . . .
H10C H 0.2997 0.5759 0.0555 0.077 Uiso 1 1 calc R U . . .
H10D H 0.2313 0.6332 -0.0067 0.077 Uiso 1 1 calc R U . . .
C103 C 0.3406(5) 0.6978(4) 0.0196(3) 0.0803(17) Uani 1 1 d D . . . .
H10E H 0.4108 0.6751 0.0162 0.096 Uiso 1 1 calc R U . . .
H10F H 0.3295 0.7396 -0.0287 0.096 Uiso 1 1 calc R U . . .
C104 C 0.3246(7) 0.7348(6) 0.0799(5) 0.124(4) Uani 1 1 d D . . . .
H10G H 0.3830 0.7208 0.1103 0.149 Uiso 1 1 calc R U . . .
H10H H 0.3200 0.7958 0.0589 0.149 Uiso 1 1 calc R U . . .
O201 O 0.2048(3) 0.9154(2) 0.2126(2) 0.0751(10) Uani 1 1 d D . . . .
C201 C 0.3049(5) 0.9467(4) 0.1887(4) 0.0881(18) Uani 1 1 d D . . . .
H20A H 0.3078 0.9863 0.1377 0.106 Uiso 1 1 calc R U . . .
H20B H 0.3543 0.9009 0.1884 0.106 Uiso 1 1 calc R U . . .
C202 C 0.3285(6) 0.9879(6) 0.2416(5) 0.117(3) Uani 1 1 d D . . . .
H20C H 0.3768 1.0334 0.2178 0.140 Uiso 1 1 calc R U . . .
H20D H 0.3575 0.9484 0.2852 0.140 Uiso 1 1 calc R U . . .
C203 C 0.2275(8) 1.0203(8) 0.2637(8) 0.181(7) Uani 1 1 d D . . . .
H20E H 0.2215 1.0177 0.3170 0.217 Uiso 1 1 calc R U . . .
H20F H 0.2178 1.0786 0.2332 0.217 Uiso 1 1 calc R U . . .
C204 C 0.1531(5) 0.9686(4) 0.2510(5) 0.100(2) Uani 1 1 d D . . . .
H20G H 0.1182 0.9352 0.2992 0.119 Uiso 1 1 calc R U . . .
H20H H 0.1016 1.0031 0.2206 0.119 Uiso 1 1 calc R U . . .
O301 O 0.6962(3) 0.7041(3) 0.2419(3) 0.0927(14) Uani 1 1 d D . . . .
C301 C 0.6259(6) 0.6457(5) 0.2832(6) 0.129(4) Uani 1 1 d D . . . .
H30A H 0.6565 0.6039 0.3246 0.155 Uiso 1 1 calc R U . . .
H30B H 0.5976 0.6174 0.2514 0.155 Uiso 1 1 calc R U . . .
C302 C 0.5479(10) 0.6959(7) 0.3115(9) 0.203(8) Uani 1 1 d D . . . .
H30C H 0.5694 0.7111 0.3540 0.244 Uiso 1 1 calc R U . . .
H30D H 0.4822 0.6669 0.3271 0.244 Uiso 1 1 calc R U . . .
C303 C 0.5412(6) 0.7712(7) 0.2432(7) 0.151(4) Uani 1 1 d D . . . .
H30E H 0.5027 0.7596 0.2057 0.181 Uiso 1 1 calc R U . . .
H30F H 0.5100 0.8197 0.2567 0.181 Uiso 1 1 calc R U . . .
C304 C 0.6503(5) 0.7835(4) 0.2166(5) 0.106(2) Uani 1 1 d D . . . .
H30G H 0.6602 0.8054 0.1615 0.127 Uiso 1 1 calc R U . . .
H30H H 0.6797 0.8227 0.2378 0.127 Uiso 1 1 calc R U . . .
O401 O 0.1390(7) 0.4344(5) 0.2387(8) 0.064(3) Uani 0.466(19) 1 d . . P A 1
C401 C 0.0964(11) 0.3564(12) 0.268(2) 0.074(7) Uani 0.466(19) 1 d . . P A 1
H40A H 0.0792 0.3423 0.3222 0.088 Uiso 0.466(19) 1 calc R U P A 1
H40B H 0.0341 0.3538 0.2440 0.088 Uiso 0.466(19) 1 calc R U P A 1
C402 C 0.1685(18) 0.3057(14) 0.251(2) 0.107(9) Uani 0.466(19) 1 d . . P A 1
H40C H 0.1743 0.3101 0.1972 0.129 Uiso 0.466(19) 1 calc R U P A 1
H40D H 0.1557 0.2475 0.2810 0.129 Uiso 0.466(19) 1 calc R U P A 1
C403 C 0.2705(19) 0.341(2) 0.2730(19) 0.086(7) Uani 0.466(19) 1 d . . P A 1
H40E H 0.2655 0.3443 0.3245 0.103 Uiso 0.466(19) 1 calc R U P A 1
H40F H 0.3355 0.3145 0.2597 0.103 Uiso 0.466(19) 1 calc R U P A 1
C404 C 0.2420(9) 0.4161(7) 0.2168(9) 0.066(4) Uani 0.466(19) 1 d . . P A 1
H40G H 0.2865 0.4620 0.2147 0.080 Uiso 0.466(19) 1 calc R U P A 1
H40H H 0.2481 0.4077 0.1670 0.080 Uiso 0.466(19) 1 calc R U P A 1
O501 O 0.1449(7) 0.4192(8) 0.2887(14) 0.107(6) Uani 0.534(19) 1 d D . P A 2
C501 C 0.0896(14) 0.3500(13) 0.291(2) 0.101(10) Uani 0.534(19) 1 d D . P A 2
H50A H 0.0449 0.3641 0.2498 0.121 Uiso 0.534(19) 1 calc R U P A 2
H50B H 0.0474 0.3292 0.3390 0.121 Uiso 0.534(19) 1 calc R U P A 2
C502 C 0.1665(14) 0.2893(9) 0.2813(16) 0.136(13) Uani 0.534(19) 1 d D . P A 2
H50C H 0.1452 0.2594 0.2481 0.163 Uiso 0.534(19) 1 calc R U P A 2
H50D H 0.1769 0.2484 0.3302 0.163 Uiso 0.534(19) 1 calc R U P A 2
C503 C 0.2629(14) 0.3345(15) 0.2475(16) 0.088(7) Uani 0.534(19) 1 d D . P A 2
H50E H 0.3241 0.2992 0.2607 0.106 Uiso 0.534(19) 1 calc R U P A 2
H50F H 0.2651 0.3582 0.1926 0.106 Uiso 0.534(19) 1 calc R U P A 2
C504 C 0.2497(9) 0.3980(12) 0.2850(19) 0.176(16) Uani 0.534(19) 1 d D . P A 2
H50G H 0.2719 0.3765 0.3358 0.211 Uiso 0.534(19) 1 calc R U P A 2
H50H H 0.2905 0.4471 0.2565 0.211 Uiso 0.534(19) 1 calc R U P A 2
B101 B 0.5842(3) 0.1779(2) 0.25777(18) 0.0275(6) Uani 1 1 d . . . B 2
C105 C 0.5578(2) 0.27220(19) 0.26110(17) 0.0293(6) Uani 1 1 d . . . B 2
C106 C 0.5607(2) 0.3401(2) 0.19612(18) 0.0320(6) Uani 1 1 d . . . B 2
H106 H 0.5744 0.3307 0.1489 0.038 Uiso 1 1 calc R U . B 2
C107 C 0.5441(3) 0.4209(2) 0.19872(19) 0.0363(7) Uani 1 1 d . . . B 2
C108 C 0.5244(3) 0.4376(2) 0.2661(2) 0.0393(7) Uani 1 1 d . . . B 2
H108 H 0.5110 0.4926 0.2677 0.047 Uiso 1 1 calc R U . B 2
C109 C 0.5247(3) 0.3717(2) 0.3313(2) 0.0384(7) Uani 1 1 d . . . B 2
C110 C 0.5414(3) 0.2910(2) 0.32860(18) 0.0339(6) Uani 1 1 d . . . B 2
H110 H 0.5416 0.2471 0.3741 0.041 Uiso 1 1 calc R U . B 2
C111 C 0.5449(3) 0.4892(2) 0.1263(2) 0.0500(9) Uani 1 1 d . . . B 2
C112 C 0.5043(4) 0.3868(3) 0.4057(2) 0.0526(10) Uani 1 1 d . . . B 2
C113 C 0.7074(2) 0.16901(17) 0.26127(16) 0.0267(6) Uani 1 1 d . . . B 2
C114 C 0.7751(2) 0.19782(18) 0.19662(16) 0.0286(6) Uani 1 1 d . . . B 2
H114 H 0.7487 0.2169 0.1495 0.034 Uiso 1 1 calc R U . B 2
C115 C 0.8796(2) 0.1995(2) 0.19914(18) 0.0320(6) Uani 1 1 d . . . B 2
C116 C 0.9213(2) 0.1738(2) 0.26636(19) 0.0351(7) Uani 1 1 d . . . B 2
H116 H 0.9927 0.1752 0.2679 0.042 Uiso 1 1 calc R U . B 2
C117 C 0.8566(3) 0.1459(2) 0.33144(18) 0.0351(7) Uani 1 1 d . . . B 2
C118 C 0.7520(2) 0.14284(19) 0.32855(17) 0.0311(6) Uani 1 1 d . . . B 2
H118 H 0.7094 0.1222 0.3739 0.037 Uiso 1 1 calc R U . B 2
C119 C 0.9473(3) 0.2291(3) 0.1280(2) 0.0480(9) Uani 1 1 d . . . B 2
C120 C 0.9021(3) 0.1177(3) 0.4042(2) 0.0535(10) Uani 1 1 d . . . B 2
C121 C 0.5507(2) 0.16291(18) 0.18197(17) 0.0286(6) Uani 1 1 d . . . B 2
C122 C 0.4653(3) 0.2009(2) 0.14792(19) 0.0354(7) Uani 1 1 d . . . B 2
H122 H 0.4272 0.2401 0.1672 0.043 Uiso 1 1 calc R U . B 2
C123 C 0.4336(3) 0.1834(2) 0.0866(2) 0.0425(8) Uani 1 1 d . . . B 2
C124 C 0.4858(3) 0.1265(2) 0.0571(2) 0.0445(8) Uani 1 1 d . . . B 2
H124 H 0.4647 0.1151 0.0150 0.053 Uiso 1 1 calc R U . B 2
C125 C 0.5701(3) 0.0863(2) 0.0907(2) 0.0378(7) Uani 1 1 d . . . B 2
C126 C 0.6016(2) 0.10427(19) 0.15157(17) 0.0309(6) Uani 1 1 d . . . B 2
H126 H 0.6597 0.0759 0.1734 0.037 Uiso 1 1 calc R U . B 2
C127 C 0.3426(4) 0.2291(4) 0.0511(3) 0.0658(13) Uani 1 1 d . . . B 2
C128 C 0.6255(4) 0.0224(3) 0.0615(3) 0.0525(10) Uani 1 1 d . . . B 2
C129 C 0.5211(2) 0.10765(19) 0.32543(17) 0.0306(6) Uani 1 1 d . . . B 2
C130 C 0.4272(3) 0.1251(2) 0.3598(2) 0.0386(7) Uani 1 1 d . . . B 2
H130 H 0.4014 0.1804 0.3460 0.046 Uiso 1 1 calc R U . B 2
C131 C 0.3701(3) 0.0639(3) 0.4137(2) 0.0463(8) Uani 1 1 d . . . B 2
C132 C 0.4027(3) -0.0175(2) 0.4335(2) 0.0482(9) Uani 1 1 d . . . B 2
H132 H 0.3635 -0.0592 0.4699 0.058 Uiso 1 1 calc R U . B 2
C133 C 0.4941(3) -0.0368(2) 0.3990(2) 0.0411(7) Uani 1 1 d . . . B 2
C134 C 0.5528(2) 0.0246(2) 0.34730(17) 0.0328(6) Uani 1 1 d . . . B 2
H134 H 0.6167 0.0097 0.3262 0.039 Uiso 1 1 calc R U . B 2
C135 C 0.2717(4) 0.0865(3) 0.4510(3) 0.0613(12) Uani 1 1 d . . . B 2
C136 C 0.5272(4) -0.1262(2) 0.4175(3) 0.0534(10) Uani 1 1 d . . . B 2
F1A F 0.6245(3) 0.48496(18) 0.07875(16) 0.0754(9) Uani 1 1 d . . . B 2
F1B F 0.5439(4) 0.56349(17) 0.13383(18) 0.0990(13) Uani 1 1 d . . . B 2
F1C F 0.4654(3) 0.4867(2) 0.0902(2) 0.1007(13) Uani 1 1 d . . . B 2
F2A F 0.4127(3) 0.3648(3) 0.4384(2) 0.1053(14) Uani 1 1 d . . . B 2
F2B F 0.5163(4) 0.46499(18) 0.40179(18) 0.0978(13) Uani 1 1 d . . . B 2
F2C F 0.5674(3) 0.34304(19) 0.45433(15) 0.0723(8) Uani 1 1 d . . . B 2
F3A F 0.9186(6) 0.2054(8) 0.0733(4) 0.087(4) Uani 0.68(2) 1 d D . P C 1
F3B F 1.0413(5) 0.2077(8) 0.1320(5) 0.094(4) Uani 0.68(2) 1 d D . P C 1
F3C F 0.9444(9) 0.3109(4) 0.1005(5) 0.104(4) Uani 0.68(2) 1 d D . P C 1
F3D F 0.978(3) 0.1636(10) 0.1060(12) 0.140(13) Uani 0.32(2) 1 d D . P B 2
F3E F 1.0325(15) 0.259(2) 0.1361(10) 0.127(12) Uani 0.32(2) 1 d D . P B 2
F3F F 0.9112(9) 0.277(2) 0.0752(9) 0.148(16) Uani 0.32(2) 1 d D . P B 2
F4A F 0.8351(2) 0.1213(2) 0.46167(14) 0.0763(9) Uani 1 1 d . . . . .
F4B F 0.9818(3) 0.1619(3) 0.40325(17) 0.0923(12) Uani 1 1 d . . . . .
F4C F 0.9364(3) 0.0394(2) 0.42025(17) 0.0786(9) Uani 1 1 d . . . . .
F5A F 0.2761(10) 0.2517(14) 0.0962(7) 0.114(7) Uani 0.58(3) 1 d D . P D 1
F5B F 0.2917(12) 0.1827(9) 0.0234(14) 0.123(7) Uani 0.58(3) 1 d D . P D 1
F5C F 0.3682(8) 0.2928(13) -0.0034(12) 0.164(13) Uani 0.58(3) 1 d D . P D 1
F5D F 0.2597(8) 0.200(2) 0.0866(17) 0.171(17) Uani 0.42(3) 1 d D . P B 2
F5E F 0.3392(19) 0.228(2) -0.0163(10) 0.125(11) Uani 0.42(3) 1 d D . P B 2
F5F F 0.3401(18) 0.3066(10) 0.0459(17) 0.120(11) Uani 0.42(3) 1 d D . P B 2
F6A F 0.6266(3) 0.0384(2) -0.01122(18) 0.0891(11) Uani 1 1 d . . . . .
F6B F 0.5805(3) -0.05071(18) 0.0881(2) 0.0905(11) Uani 1 1 d . . . . .
F6C F 0.7199(3) 0.0105(3) 0.0771(3) 0.1239(19) Uani 1 1 d . . . . .
F7A F 0.2594(3) 0.1679(2) 0.4390(2) 0.1052(15) Uani 1 1 d . . . . .
F7B F 0.2637(2) 0.05189(19) 0.52513(15) 0.0666(7) Uani 1 1 d . . . . .
F7C F 0.1911(2) 0.0608(3) 0.42836(19) 0.0928(12) Uani 1 1 d . . . . .
F8A F 0.4594(3) -0.17174(18) 0.4014(3) 0.0898(11) Uani 1 1 d . . . . .
F8B F 0.5374(4) -0.1607(2) 0.48873(19) 0.1019(13) Uani 1 1 d . . . . .
F8C F 0.6148(2) -0.13837(16) 0.3803(2) 0.0787(9) Uani 1 1 d . . . . .


_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
Sb1 C3 2.184(3) . ?
Sb1 Br2 2.5252(6) . ?
Sb1 Br1 2.5259(6) . ?
Sb1 O101 2.695(3) . ?
Sb1 O201 2.936(4) . ?
N1 C1 1.333(4) . ?
N1 C2 1.378(4) . ?
N1 C4 1.453(4) . ?
N2 C1 1.326(4) . ?
N2 C3 1.398(4) . ?
N2 C16 1.458(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.351(5) . ?
C2 H2 0.9500 . ?
C4 C9 1.397(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.397(5) . ?
C5 C10 1.519(5) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(5) . ?
C10 C11 1.520(8) . ?
C10 C12 1.527(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(7) . ?
C13 C15 1.529(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(5) . ?
C16 C21 1.397(5) . ?
C17 C18 1.398(5) . ?
C17 C22 1.519(5) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(5) . ?
C22 C24 1.524(6) . ?
C22 C23 1.526(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(6) . ?
C25 C27 1.535(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O101 C104 1.398(6) . ?
O101 C101 1.431(6) . ?
C101 C102 1.488(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.478(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.455(8) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O201 C201 1.425(7) . ?
O201 C204 1.426(7) . ?
C201 C202 1.453(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.484(11) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.439(9) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O301 C301 1.383(8) . ?
O301 C304 1.413(7) . ?
C301 C302 1.464(11) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.520(13) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.478(10) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
O401 C401 1.39(2) . ?
O401 C404 1.425(14) . ?
C401 C402 1.33(2) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.65(3) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.45(4) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
O501 C501 1.404(15) . ?
O501 C504 1.414(12) . ?
C501 C502 1.447(15) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 C503 1.497(16) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.455(15) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
B101 C113 1.637(4) . ?
B101 C129 1.637(4) . ?
B101 C105 1.639(4) . ?
B101 C121 1.643(4) . ?
C105 C110 1.400(4) . ?
C105 C106 1.401(4) . ?
C106 C107 1.394(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.383(5) . ?
C107 C111 1.496(5) . ?
C108 C109 1.387(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.391(5) . ?
C109 C112 1.502(5) . ?
C110 H110 0.9500 . ?
C111 F1B 1.312(5) . ?
C111 F1A 1.320(5) . ?
C111 F1C 1.326(6) . ?
C112 F2A 1.314(6) . ?
C112 F2B 1.322(5) . ?
C112 F2C 1.335(5) . ?
C113 C118 1.400(4) . ?
C113 C114 1.403(4) . ?
C114 C115 1.391(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.381(5) . ?
C115 C119 1.493(5) . ?
C116 C117 1.385(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.397(5) . ?
C117 C120 1.497(5) . ?
C118 H118 0.9500 . ?
C119 F3F 1.206(11) . ?
C119 F3E 1.300(14) . ?
C119 F3D 1.330(14) . ?
C120 F4B 1.321(5) . ?
C120 F4C 1.335(6) . ?
C120 F4A 1.338(5) . ?
C121 C122 1.394(4) . ?
C121 C126 1.404(4) . ?
C122 C123 1.394(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(6) . ?
C123 C127 1.507(5) . ?
C124 C125 1.388(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(5) . ?
C125 C128 1.489(5) . ?
C126 H126 0.9500 . ?
C127 F5D 1.259(15) . ?
C127 F5E 1.284(12) . ?
C127 F5F 1.287(13) . ?
C128 F6C 1.308(5) . ?
C128 F6A 1.316(5) . ?
C128 F6B 1.331(6) . ?
C129 C130 1.397(5) . ?
C129 C134 1.397(4) . ?
C130 C131 1.395(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.374(6) . ?
C131 C135 1.499(6) . ?
C132 C133 1.383(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.390(5) . ?
C133 C136 1.501(5) . ?
C134 H134 0.9500 . ?
C135 F7C 1.332(7) . ?
C135 F7A 1.335(6) . ?
C135 F7B 1.338(5) . ?
C136 F8B 1.314(5) . ?
C136 F8C 1.326(5) . ?
C136 F8A 1.332(6) . ?

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
C3 Sb1 Br2 95.70(8) . . ?
C3 Sb1 Br1 90.20(8) . . ?
Br2 Sb1 Br1 93.44(3) . . ?
C3 Sb1 O101 81.21(11) . . ?
Br2 Sb1 O101 176.29(7) . . ?
Br1 Sb1 O101 84.56(9) . . ?
C3 Sb1 O201 109.84(11) . . ?
Br2 Sb1 O201 81.64(8) . . ?
Br1 Sb1 O201 159.68(7) . . ?
O101 Sb1 O201 101.30(11) . . ?
C1 N1 C2 108.4(3) . . ?
C1 N1 C4 124.0(3) . . ?
C2 N1 C4 127.6(3) . . ?
C1 N2 C3 109.3(3) . . ?
C1 N2 C16 120.0(3) . . ?
C3 N2 C16 130.6(3) . . ?
N2 C1 N1 108.5(3) . . ?
N2 C1 H1 125.8 . . ?
N1 C1 H1 125.8 . . ?
C3 C2 N1 108.2(3) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 Sb1 127.1(2) . . ?
N2 C3 Sb1 126.8(2) . . ?
C9 C4 C5 124.2(3) . . ?
C9 C4 N1 118.0(3) . . ?
C5 C4 N1 117.8(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 120.1(3) . . ?
C4 C5 C10 123.1(3) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 115.9(3) . . ?
C4 C9 C13 123.0(3) . . ?
C8 C9 C13 121.1(3) . . ?
C5 C10 C11 111.5(4) . . ?
C5 C10 C12 110.9(4) . . ?
C11 C10 C12 112.3(5) . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.6(4) . . ?
C9 C13 C15 109.8(4) . . ?
C14 C13 C15 111.0(4) . . ?
C9 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.3(3) . . ?
C17 C16 N2 118.0(3) . . ?
C21 C16 N2 117.3(3) . . ?
C16 C17 C18 116.5(3) . . ?
C16 C17 C22 123.0(3) . . ?
C18 C17 C22 120.5(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.4(3) . . ?
C16 C21 C25 122.7(3) . . ?
C20 C21 C25 120.8(3) . . ?
C17 C22 C24 111.7(3) . . ?
C17 C22 C23 110.5(3) . . ?
C24 C22 C23 111.4(3) . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 111.2(3) . . ?
C21 C25 C27 111.7(3) . . ?
C26 C25 C27 110.9(3) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C104 O101 C101 109.0(4) . . ?
C104 O101 Sb1 111.8(4) . . ?
C101 O101 Sb1 135.2(3) . . ?
O101 C101 C102 107.7(5) . . ?
O101 C101 H10A 110.2 . . ?
C102 C101 H10A 110.2 . . ?
O101 C101 H10B 110.2 . . ?
C102 C101 H10B 110.2 . . ?
H10A C101 H10B 108.5 . . ?
C103 C102 C101 105.2(4) . . ?
C103 C102 H10C 110.7 . . ?
C101 C102 H10C 110.7 . . ?
C103 C102 H10D 110.7 . . ?
C101 C102 H10D 110.7 . . ?
H10C C102 H10D 108.8 . . ?
C104 C103 C102 106.2(4) . . ?
C104 C103 H10E 110.5 . . ?
C102 C103 H10E 110.5 . . ?
C104 C103 H10F 110.5 . . ?
C102 C103 H10F 110.5 . . ?
H10E C103 H10F 108.7 . . ?
O101 C104 C103 109.8(5) . . ?
O101 C104 H10G 109.7 . . ?
C103 C104 H10G 109.7 . . ?
O101 C104 H10H 109.7 . . ?
C103 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
C201 O201 C204 106.5(4) . . ?
C201 O201 Sb1 106.3(3) . . ?
C204 O201 Sb1 130.4(4) . . ?
O201 C201 C202 106.5(5) . . ?
O201 C201 H20A 110.4 . . ?
C202 C201 H20A 110.4 . . ?
O201 C201 H20B 110.4 . . ?
C202 C201 H20B 110.4 . . ?
H20A C201 H20B 108.6 . . ?
C201 C202 C203 102.5(6) . . ?
C201 C202 H20C 111.3 . . ?
C203 C202 H20C 111.3 . . ?
C201 C202 H20D 111.3 . . ?
C203 C202 H20D 111.3 . . ?
H20C C202 H20D 109.2 . . ?
C204 C203 C202 106.4(6) . . ?
C204 C203 H20E 110.5 . . ?
C202 C203 H20E 110.5 . . ?
C204 C203 H20F 110.5 . . ?
C202 C203 H20F 110.5 . . ?
H20E C203 H20F 108.6 . . ?
O201 C204 C203 107.9(5) . . ?
O201 C204 H20G 110.1 . . ?
C203 C204 H20G 110.1 . . ?
O201 C204 H20H 110.1 . . ?
C203 C204 H20H 110.1 . . ?
H20G C204 H20H 108.4 . . ?
C301 O301 C304 111.4(5) . . ?
O301 C301 C302 102.6(7) . . ?
O301 C301 H30A 111.3 . . ?
C302 C301 H30A 111.3 . . ?
O301 C301 H30B 111.3 . . ?
C302 C301 H30B 111.3 . . ?
H30A C301 H30B 109.2 . . ?
C301 C302 C303 101.2(9) . . ?
C301 C302 H30C 111.5 . . ?
C303 C302 H30C 111.5 . . ?
C301 C302 H30D 111.5 . . ?
C303 C302 H30D 111.5 . . ?
H30C C302 H30D 109.3 . . ?
C304 C303 C302 100.2(7) . . ?
C304 C303 H30E 111.7 . . ?
C302 C303 H30E 111.7 . . ?
C304 C303 H30F 111.7 . . ?
C302 C303 H30F 111.7 . . ?
H30E C303 H30F 109.5 . . ?
O301 C304 C303 105.1(6) . . ?
O301 C304 H30G 110.7 . . ?
C303 C304 H30G 110.7 . . ?
O301 C304 H30H 110.7 . . ?
C303 C304 H30H 110.7 . . ?
H30G C304 H30H 108.8 . . ?
C401 O401 C404 102.9(10) . . ?
C402 C401 O401 104.1(18) . . ?
C402 C401 H40A 110.9 . . ?
O401 C401 H40A 110.9 . . ?
C402 C401 H40B 110.9 . . ?
O401 C401 H40B 110.9 . . ?
H40A C401 H40B 109.0 . . ?
C401 C402 C403 101.7(17) . . ?
C401 C402 H40C 111.4 . . ?
C403 C402 H40C 111.4 . . ?
C401 C402 H40D 111.4 . . ?
C403 C402 H40D 111.4 . . ?
H40C C402 H40D 109.3 . . ?
C404 C403 C402 82.2(19) . . ?
C404 C403 H40E 114.9 . . ?
C402 C403 H40E 114.9 . . ?
C404 C403 H40F 114.9 . . ?
C402 C403 H40F 114.9 . . ?
H40E C403 H40F 112.0 . . ?
O401 C404 C403 106.4(14) . . ?
O401 C404 H40G 110.5 . . ?
C403 C404 H40G 110.5 . . ?
O401 C404 H40H 110.5 . . ?
C403 C404 H40H 110.5 . . ?
H40G C404 H40H 108.6 . . ?
C501 O501 C504 108.6(11) . . ?
O501 C501 C502 104.5(12) . . ?
O501 C501 H50A 110.9 . . ?
C502 C501 H50A 110.9 . . ?
O501 C501 H50B 110.9 . . ?
C502 C501 H50B 110.9 . . ?
H50A C501 H50B 108.9 . . ?
C501 C502 C503 107.6(13) . . ?
C501 C502 H50C 110.2 . . ?
C503 C502 H50C 110.2 . . ?
C501 C502 H50D 110.2 . . ?
C503 C502 H50D 110.2 . . ?
H50C C502 H50D 108.5 . . ?
C504 C503 C502 97.6(14) . . ?
C504 C503 H50E 112.3 . . ?
C502 C503 H50E 112.3 . . ?
C504 C503 H50F 112.3 . . ?
C502 C503 H50F 112.3 . . ?
H50E C503 H50F 109.9 . . ?
O501 C504 C503 106.6(11) . . ?
O501 C504 H50G 110.4 . . ?
C503 C504 H50G 110.4 . . ?
O501 C504 H50H 110.4 . . ?
C503 C504 H50H 110.4 . . ?
H50G C504 H50H 108.6 . . ?
C113 B101 C129 113.0(2) . . ?
C113 B101 C105 103.6(2) . . ?
C129 B101 C105 112.7(2) . . ?
C113 B101 C121 111.9(2) . . ?
C129 B101 C121 103.5(2) . . ?
C105 B101 C121 112.6(2) . . ?
C110 C105 C106 115.9(3) . . ?
C110 C105 B101 122.3(3) . . ?
C106 C105 B101 121.5(3) . . ?
C107 C106 C105 121.8(3) . . ?
C107 C106 H106 119.1 . . ?
C105 C106 H106 119.1 . . ?
C108 C107 C106 121.1(3) . . ?
C108 C107 C111 120.8(3) . . ?
C106 C107 C111 118.0(3) . . ?
C107 C108 C109 118.1(3) . . ?
C107 C108 H108 121.0 . . ?
C109 C108 H108 121.0 . . ?
C108 C109 C110 120.7(3) . . ?
C108 C109 C112 119.9(3) . . ?
C110 C109 C112 119.3(3) . . ?
C109 C110 C105 122.3(3) . . ?
C109 C110 H110 118.9 . . ?
C105 C110 H110 118.9 . . ?
F1B C111 F1A 106.7(4) . . ?
F1B C111 F1C 106.3(4) . . ?
F1A C111 F1C 104.4(4) . . ?
F1B C111 C107 113.7(4) . . ?
F1A C111 C107 112.9(3) . . ?
F1C C111 C107 112.2(3) . . ?
F2A C112 F2B 108.0(4) . . ?
F2A C112 F2C 104.9(4) . . ?
F2B C112 F2C 105.4(4) . . ?
F2A C112 C109 112.9(4) . . ?
F2B C112 C109 112.9(4) . . ?
F2C C112 C109 112.1(3) . . ?
C118 C113 C114 115.5(3) . . ?
C118 C113 B101 122.8(3) . . ?
C114 C113 B101 121.2(3) . . ?
C115 C114 C113 122.3(3) . . ?
C115 C114 H114 118.9 . . ?
C113 C114 H114 118.9 . . ?
C116 C115 C114 121.0(3) . . ?
C116 C115 C119 119.7(3) . . ?
C114 C115 C119 119.4(3) . . ?
C115 C116 C117 118.4(3) . . ?
C115 C116 H116 120.8 . . ?
C117 C116 H116 120.8 . . ?
C116 C117 C118 120.5(3) . . ?
C116 C117 C120 118.2(3) . . ?
C118 C117 C120 121.3(3) . . ?
C117 C118 C113 122.4(3) . . ?
C117 C118 H118 118.8 . . ?
C113 C118 H118 118.8 . . ?
F3F C119 F3E 108.6(14) . . ?
F3F C119 F3D 105.4(15) . . ?
F3E C119 F3D 102.9(15) . . ?
F3F C119 C115 117.4(7) . . ?
F3E C119 C115 113.3(8) . . ?
F3D C119 C115 107.9(7) . . ?
F4B C120 F4C 105.4(4) . . ?
F4B C120 F4A 108.4(4) . . ?
F4C C120 F4A 106.4(4) . . ?
F4B C120 C117 111.7(3) . . ?
F4C C120 C117 112.3(4) . . ?
F4A C120 C117 112.2(4) . . ?
C122 C121 C126 115.6(3) . . ?
C122 C121 B101 122.9(3) . . ?
C126 C121 B101 121.3(3) . . ?
C121 C122 C123 122.4(3) . . ?
C121 C122 H122 118.8 . . ?
C123 C122 H122 118.8 . . ?
C124 C123 C122 120.9(3) . . ?
C124 C123 C127 119.6(3) . . ?
C122 C123 C127 119.4(4) . . ?
C123 C124 C125 118.1(3) . . ?
C123 C124 H124 120.9 . . ?
C125 C124 H124 120.9 . . ?
C124 C125 C126 120.7(3) . . ?
C124 C125 C128 119.1(3) . . ?
C126 C125 C128 120.2(3) . . ?
C125 C126 C121 122.2(3) . . ?
C125 C126 H126 118.9 . . ?
C121 C126 H126 118.9 . . ?
F5D C127 F5E 106.3(13) . . ?
F5D C127 F5F 106.5(14) . . ?
F5E C127 F5F 104.2(12) . . ?
F5D C127 C123 112.5(8) . . ?
F5E C127 C123 113.6(7) . . ?
F5F C127 C123 113.1(6) . . ?
F6C C128 F6A 107.2(5) . . ?
F6C C128 F6B 107.1(4) . . ?
F6A C128 F6B 102.9(4) . . ?
F6C C128 C125 113.5(3) . . ?
F6A C128 C125 113.6(4) . . ?
F6B C128 C125 111.9(4) . . ?
C130 C129 C134 115.6(3) . . ?
C130 C129 B101 122.2(3) . . ?
C134 C129 B101 121.9(3) . . ?
C131 C130 C129 122.2(3) . . ?
C131 C130 H130 118.9 . . ?
C129 C130 H130 118.9 . . ?
C132 C131 C130 121.0(3) . . ?
C132 C131 C135 119.1(4) . . ?
C130 C131 C135 120.0(4) . . ?
C131 C132 C133 118.1(3) . . ?
C131 C132 H132 121.0 . . ?
C133 C132 H132 121.0 . . ?
C132 C133 C134 120.9(3) . . ?
C132 C133 C136 118.2(3) . . ?
C134 C133 C136 120.9(3) . . ?
C133 C134 C129 122.2(3) . . ?
C133 C134 H134 118.9 . . ?
C129 C134 H134 118.9 . . ?
F7C C135 F7A 107.1(4) . . ?
F7C C135 F7B 105.3(4) . . ?
F7A C135 F7B 106.2(4) . . ?
F7C C135 C131 112.4(4) . . ?
F7A C135 C131 112.9(4) . . ?
F7B C135 C131 112.3(4) . . ?
F8B C136 F8C 106.7(4) . . ?
F8B C136 F8A 105.3(4) . . ?
F8C C136 F8A 105.9(4) . . ?
F8B C136 C133 113.2(4) . . ?
F8C C136 C133 113.6(3) . . ?
F8A C136 C133 111.6(4) . . ?

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
C1 H1 O301 0.95 1.99 2.938(5) 172.7 1_455
C2 H2 O401 0.95 2.46 3.217(10) 136.9 .
C2 H2 O501 0.95 2.32 3.170(10) 149.0 .

_refine_diff_density_max         2.528
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1560214'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 (aIPr)SbBr3*2THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Br3 N2 Sb, 2(C4 H8 O)'
_chemical_formula_sum            'C35 H52 Br3 N2 O2 Sb'
_chemical_formula_weight         894.26

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'
O O 0.0492 0.0322 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0863(3)
_cell_length_b                   11.8231(2)
_cell_length_c                   15.2363(3)
_cell_angle_alpha                98.938(2)
_cell_angle_beta                 101.958(2)
_cell_angle_gamma                95.680(2)
_cell_volume                     1912.17(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20593
_cell_measurement_theta_min      4.0560
_cell_measurement_theta_max      76.1930

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    9.626
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            38814
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.820
_diffrn_reflns_theta_max         76.392
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7943
_reflns_number_gt                7454
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0584P)²+3.7722P] 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         7943
_refine_ls_number_parameters     426
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.007
_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
Sb1 Sb 0.37637(2) 0.95292(2) 0.35680(2) 0.03954(9) Uani 1 1 d . . . . .
Br1 Br 0.18363(5) 0.79142(7) 0.29441(5) 0.0804(2) Uani 1 1 d . . . . .
Br2 Br 0.61572(5) 1.10183(3) 0.44780(3) 0.04830(12) Uani 1 1 d . . . . .
Br3 Br 0.36515(6) 1.02442(6) 0.20451(4) 0.07448(19) Uani 1 1 d . . . . .
C1 C 0.6318(4) 0.7102(3) 0.2878(3) 0.0372(7) Uani 1 1 d . . . . .
H1 H 0.6828 0.6740 0.2521 0.045 Uiso 1 1 calc R U . . .
N1 N 0.6203(3) 0.6899(2) 0.3685(2) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.5384(3) 0.7593(3) 0.3983(2) 0.0318(7) Uani 1 1 d . . . . .
H2 H 0.5134 0.7617 0.4545 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4994(3) 0.8235(3) 0.3342(2) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.5602(3) 0.7898(2) 0.2642(2) 0.0337(6) Uani 1 1 d . . . . .
C4 C 0.6858(4) 0.6098(3) 0.4172(3) 0.0387(8) Uani 1 1 d . . . . .
C5 C 0.7946(4) 0.6538(3) 0.4827(3) 0.0473(9) Uani 1 1 d . . . . .
C6 C 0.8559(5) 0.5742(4) 0.5283(4) 0.0600(12) Uani 1 1 d . . . . .
H6 H 0.9313 0.6002 0.5728 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8085(5) 0.4590(4) 0.5093(4) 0.0626(13) Uani 1 1 d . . . . .
H7 H 0.8506 0.4067 0.5419 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7013(5) 0.4184(3) 0.4441(4) 0.0557(12) Uani 1 1 d . . . . .
H8 H 0.6710 0.3383 0.4319 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6354(4) 0.4927(3) 0.3952(3) 0.0432(9) Uani 1 1 d . . . . .
C10 C 0.8464(4) 0.7816(4) 0.5057(4) 0.0559(11) Uani 1 1 d . . . . .
H10 H 0.7903 0.8233 0.4655 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9767(5) 0.8016(5) 0.4873(5) 0.0716(15) Uani 1 1 d . . . . .
H11A H 1.0325 0.7586 0.5239 0.107 Uiso 1 1 calc R U . . .
H11B H 1.0084 0.8842 0.5036 0.107 Uiso 1 1 calc R U . . .
H11C H 0.9727 0.7747 0.4224 0.107 Uiso 1 1 calc R U . . .
C12 C 0.8485(5) 0.8316(4) 0.6047(5) 0.0745(17) Uani 1 1 d . . . . .
H12A H 0.7659 0.8135 0.6166 0.112 Uiso 1 1 calc R U . . .
H12B H 0.8714 0.9157 0.6156 0.112 Uiso 1 1 calc R U . . .
H12C H 0.9097 0.7978 0.6454 0.112 Uiso 1 1 calc R U . . .
C13 C 0.5182(5) 0.4474(3) 0.3226(3) 0.0499(10) Uani 1 1 d . . . . .
H13 H 0.4838 0.5148 0.2992 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5456(8) 0.3663(5) 0.2423(5) 0.094(2) Uani 1 1 d . . . . .
H14A H 0.6080 0.4072 0.2171 0.141 Uiso 1 1 calc R U . . .
H14B H 0.4689 0.3415 0.1949 0.141 Uiso 1 1 calc R U . . .
H14C H 0.5774 0.2985 0.2635 0.141 Uiso 1 1 calc R U . . .
C15 C 0.4198(6) 0.3851(6) 0.3618(4) 0.0762(16) Uani 1 1 d . . . . .
H15A H 0.4509 0.3176 0.3840 0.114 Uiso 1 1 calc R U . . .
H15B H 0.3435 0.3599 0.3141 0.114 Uiso 1 1 calc R U . . .
H15C H 0.4019 0.4378 0.4124 0.114 Uiso 1 1 calc R U . . .
C16 C 0.5539(4) 0.8227(4) 0.1750(3) 0.0421(8) Uani 1 1 d . . . . .
C17 C 0.6448(4) 0.9073(4) 0.1669(3) 0.0457(9) Uani 1 1 d . . . . .
C18 C 0.6427(6) 0.9277(5) 0.0784(4) 0.0676(15) Uani 1 1 d . . . . .
H18 H 0.7030 0.9850 0.0694 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5554(7) 0.8667(6) 0.0044(4) 0.082(2) Uani 1 1 d . . . . .
H19 H 0.5570 0.8815 -0.0549 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4666(6) 0.7852(7) 0.0151(4) 0.0802(18) Uani 1 1 d . . . . .
H20 H 0.4062 0.7446 -0.0367 0.096 Uiso 1 1 calc R U . . .
C21 C 0.4631(5) 0.7604(5) 0.1013(3) 0.0645(13) Uani 1 1 d . . . . .
C22 C 0.7416(5) 0.9738(4) 0.2477(3) 0.0529(11) Uani 1 1 d . . . . .
H22 H 0.7110 0.9643 0.3037 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8654(5) 0.9243(5) 0.2555(4) 0.0663(13) Uani 1 1 d . . . . .
H23A H 0.8512 0.8415 0.2567 0.099 Uiso 1 1 calc R U . . .
H23B H 0.9239 0.9639 0.3118 0.099 Uiso 1 1 calc R U . . .
H23C H 0.9003 0.9358 0.2029 0.099 Uiso 1 1 calc R U . . .
C24 C 0.7617(7) 1.1037(4) 0.2462(5) 0.0776(18) Uani 1 1 d . . . . .
H24A H 0.7977 1.1164 0.1944 0.116 Uiso 1 1 calc R U . . .
H24B H 0.8184 1.1439 0.3031 0.116 Uiso 1 1 calc R U . . .
H24C H 0.6816 1.1337 0.2401 0.116 Uiso 1 1 calc R U . . .
C25 C 0.352(2) 0.689(3) 0.1091(10) 0.067(5) Uani 0.58(6) 1 d . . P A 1
H25 H 0.3507 0.6990 0.1753 0.080 Uiso 0.58(6) 1 calc R U P A 1
C26 C 0.373(4) 0.563(2) 0.0789(15) 0.101(8) Uani 0.58(6) 1 d . . P A 1
H26A H 0.3726 0.5499 0.0137 0.152 Uiso 0.58(6) 1 calc R U P A 1
H26B H 0.3072 0.5101 0.0903 0.152 Uiso 0.58(6) 1 calc R U P A 1
H26C H 0.4542 0.5505 0.1136 0.152 Uiso 0.58(6) 1 calc R U P A 1
C27 C 0.226(2) 0.713(4) 0.0585(10) 0.101(8) Uani 0.58(6) 1 d . . P A 1
H27A H 0.2169 0.7944 0.0780 0.151 Uiso 0.58(6) 1 calc R U P A 1
H27B H 0.1594 0.6631 0.0723 0.151 Uiso 0.58(6) 1 calc R U P A 1
H27C H 0.2215 0.6983 -0.0073 0.151 Uiso 0.58(6) 1 calc R U P A 1
C25B C 0.383(2) 0.644(4) 0.1171(16) 0.062(6) Uani 0.42(6) 1 d . . P A 2
H25B H 0.3866 0.6512 0.1838 0.074 Uiso 0.42(6) 1 calc R U P A 2
C26B C 0.424(3) 0.527(3) 0.0853(19) 0.085(7) Uani 0.42(6) 1 d . . P A 2
H26D H 0.3674 0.4648 0.0964 0.128 Uiso 0.42(6) 1 calc R U P A 2
H26E H 0.5089 0.5246 0.1192 0.128 Uiso 0.42(6) 1 calc R U P A 2
H26F H 0.4222 0.5177 0.0199 0.128 Uiso 0.42(6) 1 calc R U P A 2
C27B C 0.249(2) 0.646(5) 0.068(2) 0.101(11) Uani 0.42(6) 1 d . . P A 2
H27D H 0.2429 0.6379 0.0025 0.151 Uiso 0.42(6) 1 calc R U P A 2
H27E H 0.2216 0.7188 0.0909 0.151 Uiso 0.42(6) 1 calc R U P A 2
H27F H 0.1952 0.5812 0.0800 0.151 Uiso 0.42(6) 1 calc R U P A 2
O101 O 0.8199(5) 0.5672(5) 0.2179(4) 0.1073(19) Uani 1 1 d D . . . .
C101 C 0.8965(9) 0.5103(9) 0.2765(7) 0.133(4) Uani 1 1 d D . . . .
H10A H 0.9483 0.5670 0.3287 0.160 Uiso 1 1 calc R U . . .
H10B H 0.8451 0.4546 0.3006 0.160 Uiso 1 1 calc R U . . .
C102 C 0.9728(12) 0.4520(11) 0.2277(7) 0.161(5) Uani 1 1 d D . . . .
H10C H 0.9376 0.3696 0.2069 0.193 Uiso 1 1 calc R U . . .
H10D H 1.0572 0.4567 0.2666 0.193 Uiso 1 1 calc R U . . .
C103 C 0.9780(7) 0.5068(7) 0.1517(5) 0.092(2) Uani 1 1 d D . . . .
H10E H 0.9587 0.4489 0.0946 0.110 Uiso 1 1 calc R U . . .
H10F H 1.0619 0.5495 0.1589 0.110 Uiso 1 1 calc R U . . .
C104 C 0.8821(7) 0.5888(6) 0.1493(4) 0.0824(17) Uani 1 1 d D . . . .
H10G H 0.9225 0.6700 0.1620 0.099 Uiso 1 1 calc R U . . .
H10H H 0.8233 0.5738 0.0890 0.099 Uiso 1 1 calc R U . . .
O201 O 0.0284(15) 0.8571(13) -0.0669(11) 0.281(8) Uani 1 1 d D . . . .
C201 C -0.0699(14) 0.827(2) -0.1368(11) 0.229(10) Uani 1 1 d D . . . .
H20A H -0.0454 0.7871 -0.1910 0.275 Uiso 1 1 calc R U . . .
H20B H -0.1062 0.8969 -0.1525 0.275 Uiso 1 1 calc R U . . .
C202 C -0.1581(9) 0.7522(10) -0.1081(10) 0.139(4) Uani 1 1 d D . . . .
H20C H -0.2412 0.7782 -0.1199 0.167 Uiso 1 1 calc R U . . .
H20D H -0.1652 0.6720 -0.1413 0.167 Uiso 1 1 calc R U . . .
C203 C -0.113(2) 0.758(2) -0.0173(14) 0.290(14) Uani 1 1 d D . . . .
H20E H -0.0639 0.6946 -0.0052 0.348 Uiso 1 1 calc R U . . .
H20F H -0.1815 0.7556 0.0156 0.348 Uiso 1 1 calc R U . . .
C204 C -0.0299(19) 0.878(3) 0.0100(12) 0.51(4) Uani 1 1 d D . . . .
H20G H -0.0785 0.9437 0.0084 0.616 Uiso 1 1 calc R U . . .
H20H H 0.0297 0.8872 0.0696 0.616 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
Sb1 C3 2.182(3) . ?
Sb1 Br3 2.5739(5) . ?
Sb1 Br1 2.6272(6) . ?
Sb1 Br2 2.9758(5) . ?
Sb1 Br2 3.1293(5) 2_676 ?
C1 N1 1.318(5) . ?
C1 N2 1.334(5) . ?
C1 H1 0.9500 . ?
N1 C2 1.382(4) . ?
N1 C4 1.450(5) . ?
C2 C3 1.355(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.403(4) . ?
N2 C16 1.462(5) . ?
C4 C5 1.392(6) . ?
C4 C9 1.403(5) . ?
C5 C6 1.402(6) . ?
C5 C10 1.522(6) . ?
C6 C7 1.374(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.510(7) . ?
C10 C12 1.526(8) . ?
C10 C11 1.531(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(7) . ?
C13 C14 1.536(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.386(6) . ?
C16 C21 1.395(7) . ?
C17 C18 1.403(6) . ?
C17 C22 1.506(7) . ?
C18 C19 1.373(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(7) . ?
C20 H20 0.9500 . ?
C21 C25 1.463(17) . ?
C21 C25B 1.64(3) . ?
C22 C24 1.534(6) . ?
C22 C23 1.534(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.52(2) . ?
C25 C26 1.540(19) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25B C26B 1.53(2) . ?
C25B C27B 1.53(3) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
O101 C101 1.399(9) . ?
O101 C104 1.407(8) . ?
C101 C102 1.400(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.420(11) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.507(10) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O201 C201 1.331(15) . ?
O201 C204 1.450(15) . ?
C201 C202 1.437(14) . ?
C201 C204 2.162(18) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.359(16) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.560(19) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?

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
C3 Sb1 Br3 96.72(9) . . ?
C3 Sb1 Br1 89.43(9) . . ?
Br3 Sb1 Br1 95.11(3) . . ?
C3 Sb1 Br2 82.63(9) . . ?
Br3 Sb1 Br2 93.71(2) . . ?
Br1 Sb1 Br2 168.76(2) . . ?
C3 Sb1 Br2 89.80(9) . 2_676 ?
Br3 Sb1 Br2 172.588(18) . 2_676 ?
Br1 Sb1 Br2 88.457(19) . 2_676 ?
Br2 Sb1 Br2 83.595(12) . 2_676 ?
N1 C1 N2 109.0(3) . . ?
N1 C1 H1 125.5 . . ?
N2 C1 H1 125.5 . . ?
C1 N1 C2 108.2(3) . . ?
C1 N1 C4 125.0(3) . . ?
C2 N1 C4 126.8(3) . . ?
C3 C2 N1 108.8(3) . . ?
C3 C2 H2 125.6 . . ?
N1 C2 H2 125.6 . . ?
C2 C3 N2 104.8(3) . . ?
C2 C3 Sb1 121.1(2) . . ?
N2 C3 Sb1 134.0(2) . . ?
C1 N2 C3 109.2(3) . . ?
C1 N2 C16 118.8(3) . . ?
C3 N2 C16 132.0(3) . . ?
C5 C4 C9 124.0(4) . . ?
C5 C4 N1 118.1(3) . . ?
C9 C4 N1 117.9(4) . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 C10 122.8(4) . . ?
C6 C5 C10 120.4(4) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.0(4) . . ?
C8 C9 C13 121.3(4) . . ?
C4 C9 C13 122.8(4) . . ?
C5 C10 C12 111.0(4) . . ?
C5 C10 C11 111.1(4) . . ?
C12 C10 C11 110.4(4) . . ?
C5 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 111.2(4) . . ?
C9 C13 C14 111.1(5) . . ?
C15 C13 C14 110.0(4) . . ?
C9 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.7(4) . . ?
C17 C16 N2 118.1(4) . . ?
C21 C16 N2 118.0(4) . . ?
C16 C17 C18 116.1(5) . . ?
C16 C17 C22 122.7(4) . . ?
C18 C17 C22 121.2(4) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.1(5) . . ?
C16 C21 C25 124.7(7) . . ?
C20 C21 C25 117.1(8) . . ?
C16 C21 C25B 117.7(10) . . ?
C20 C21 C25B 123.3(9) . . ?
C17 C22 C24 112.8(5) . . ?
C17 C22 C23 111.2(4) . . ?
C24 C22 C23 110.4(4) . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 117.6(14) . . ?
C21 C25 C26 105.0(15) . . ?
C27 C25 C26 111.8(13) . . ?
C21 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26B C25B C27B 109.7(16) . . ?
C26B C25B C21 117.6(17) . . ?
C27B C25B C21 105.8(18) . . ?
C26B C25B H25B 107.8 . . ?
C27B C25B H25B 107.8 . . ?
C21 C25B H25B 107.8 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C101 O101 C104 107.2(5) . . ?
C102 C101 O101 108.6(7) . . ?
C102 C101 H10A 110.0 . . ?
O101 C101 H10A 110.0 . . ?
C102 C101 H10B 110.0 . . ?
O101 C101 H10B 110.0 . . ?
H10A C101 H10B 108.4 . . ?
C101 C102 C103 106.8(7) . . ?
C101 C102 H10C 110.4 . . ?
C103 C102 H10C 110.4 . . ?
C101 C102 H10D 110.4 . . ?
C103 C102 H10D 110.4 . . ?
H10C C102 H10D 108.6 . . ?
C102 C103 C104 106.1(6) . . ?
C102 C103 H10E 110.5 . . ?
C104 C103 H10E 110.5 . . ?
C102 C103 H10F 110.5 . . ?
C104 C103 H10F 110.5 . . ?
H10E C103 H10F 108.7 . . ?
O101 C104 C103 105.1(6) . . ?
O101 C104 H10G 110.7 . . ?
C103 C104 H10G 110.7 . . ?
O101 C104 H10H 110.7 . . ?
C103 C104 H10H 110.7 . . ?
H10G C104 H10H 108.8 . . ?
C201 O201 C204 102.0(14) . . ?
O201 C201 C202 106.4(13) . . ?
O201 C201 C204 41.0(8) . . ?
C202 C201 C204 75.3(9) . . ?
O201 C201 H20A 110.4 . . ?
C202 C201 H20A 110.4 . . ?
C204 C201 H20A 148.0 . . ?
O201 C201 H20B 110.4 . . ?
C202 C201 H20B 110.4 . . ?
C204 C201 H20B 97.8 . . ?
H20A C201 H20B 108.6 . . ?
C203 C202 C201 105.8(12) . . ?
C203 C202 H20C 110.6 . . ?
C201 C202 H20C 110.6 . . ?
C203 C202 H20D 110.6 . . ?
C201 C202 H20D 110.6 . . ?
H20C C202 H20D 108.7 . . ?
C202 C203 C204 102.0(14) . . ?
C202 C203 H20E 111.4 . . ?
C204 C203 H20E 111.4 . . ?
C202 C203 H20F 111.4 . . ?
C204 C203 H20F 111.4 . . ?
H20E C203 H20F 109.2 . . ?
O201 C204 C203 93.5(14) . . ?
O201 C204 C201 37.0(7) . . ?
C203 C204 C201 71.5(9) . . ?
O201 C204 H20G 113.0 . . ?
C203 C204 H20G 113.0 . . ?
C201 C204 H20G 94.1 . . ?
O201 C204 H20H 113.0 . . ?
C203 C204 H20H 113.0 . . ?
C201 C204 H20H 149.0 . . ?
H20G C204 H20H 110.4 . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1560212'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [SbBr2(IPr)][AlBr4]*0.5CH2Cl2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Al Br6 N2 Sb, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.50 H37 Al Br6 Cl N2 Sb'
_chemical_formula_weight         1059.23

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'
Al Al 0.2130 0.2455 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2078(3)
_cell_length_b                   17.4963(3)
_cell_length_c                   18.3277(4)
_cell_angle_alpha                76.528(2)
_cell_angle_beta                 79.988(2)
_cell_angle_gamma                81.945(2)
_cell_volume                     3728.61(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37818
_cell_measurement_theta_min      3.2097
_cell_measurement_theta_max      76.4015

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.440
_shelx_estimated_absorpt_T_min   0.129
_shelx_estimated_absorpt_T_max   0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            50023
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         76.402
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15405
_reflns_number_gt                14961
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0644P)²+15.8663P] 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         15405
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.32285(2) 0.71553(2) 0.14212(2) 0.01085(7) Uani 1 1 d . . . . .
Br1 Br 0.17067(4) 0.71271(3) 0.25292(3) 0.02536(11) Uani 1 1 d . . . . .
Br2 Br 0.37176(4) 0.56993(2) 0.16319(3) 0.01904(10) Uani 1 1 d . . . . .
N1 N 0.1517(3) 0.79925(18) 0.03762(18) 0.0088(6) Uani 1 1 d . . . . .
N2 N 0.1440(3) 0.67634(19) 0.04013(19) 0.0116(6) Uani 1 1 d . . . . .
C1 C 0.1956(3) 0.7255(2) 0.0662(2) 0.0086(7) Uani 1 1 d . . . . .
C2 C 0.0707(3) 0.7969(3) -0.0056(3) 0.0182(8) Uani 1 1 d . . . . .
H2 H 0.0265 0.8408 -0.0310 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0668(4) 0.7196(3) -0.0046(3) 0.0182(8) Uani 1 1 d . . . . .
H3 H 0.0197 0.6990 -0.0298 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1873(3) 0.8708(2) 0.0501(2) 0.0097(7) Uani 1 1 d . . . . .
C5 C 0.2919(3) 0.8946(2) 0.0112(2) 0.0119(7) Uani 1 1 d . . . . .
C6 C 0.3245(4) 0.9620(3) 0.0254(3) 0.0189(9) Uani 1 1 d . . . . .
H6 H 0.3949 0.9793 0.0013 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2558(4) 1.0048(3) 0.0741(3) 0.0228(9) Uani 1 1 d . . . . .
H7 H 0.2791 1.0513 0.0823 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1539(4) 0.9801(3) 0.1106(3) 0.0209(9) Uani 1 1 d . . . . .
H8 H 0.1081 1.0101 0.1435 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1167(3) 0.9122(2) 0.1002(2) 0.0138(8) Uani 1 1 d . . . . .
C10 C 0.3634(3) 0.8521(2) -0.0468(2) 0.0163(8) Uani 1 1 d . . . . .
H10 H 0.3587 0.7941 -0.0277 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3191(4) 0.8763(4) -0.1227(3) 0.0329(12) Uani 1 1 d . . . . .
H11A H 0.3663 0.8481 -0.1592 0.049 Uiso 1 1 calc R U . . .
H11B H 0.3205 0.9333 -0.1419 0.049 Uiso 1 1 calc R U . . .
H11C H 0.2422 0.8628 -0.1158 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4864(4) 0.8664(3) -0.0598(3) 0.0265(10) Uani 1 1 d . . . . .
H12A H 0.5280 0.8375 -0.0975 0.040 Uiso 1 1 calc R U . . .
H12B H 0.5170 0.8479 -0.0120 0.040 Uiso 1 1 calc R U . . .
H12C H 0.4932 0.9231 -0.0783 0.040 Uiso 1 1 calc R U . . .
C13 C 0.0023(3) 0.8883(3) 0.1385(3) 0.0178(8) Uani 1 1 d . . . . .
H13 H -0.0007 0.8321 0.1363 0.021 Uiso 1 1 calc R U . . .
C14 C -0.0884(4) 0.9397(3) 0.0959(4) 0.0347(12) Uani 1 1 d . . . . .
H14A H -0.1620 0.9239 0.1209 0.052 Uiso 1 1 calc R U . . .
H14B H -0.0763 0.9327 0.0435 0.052 Uiso 1 1 calc R U . . .
H14C H -0.0852 0.9953 0.0961 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0210(4) 0.8948(3) 0.2219(3) 0.0247(10) Uani 1 1 d . . . . .
H15A H -0.0955 0.8789 0.2442 0.037 Uiso 1 1 calc R U . . .
H15B H -0.0179 0.9496 0.2251 0.037 Uiso 1 1 calc R U . . .
H15C H 0.0353 0.8601 0.2496 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1747(3) 0.5918(2) 0.0467(2) 0.0119(7) Uani 1 1 d . . . . .
C17 C 0.2625(4) 0.5688(3) -0.0064(2) 0.0170(8) Uani 1 1 d . . . . .
C18 C 0.2928(4) 0.4879(3) 0.0012(3) 0.0216(9) Uani 1 1 d . . . . .
H18 H 0.3519 0.4696 -0.0337 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2383(4) 0.4335(3) 0.0586(3) 0.0237(9) Uani 1 1 d . . . . .
H19 H 0.2622 0.3787 0.0638 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1487(4) 0.4587(2) 0.1085(3) 0.0200(9) Uani 1 1 d . . . . .
H20 H 0.1106 0.4207 0.1465 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1138(3) 0.5391(2) 0.1038(2) 0.0149(8) Uani 1 1 d . . . . .
C22 C 0.3242(4) 0.6269(3) -0.0691(3) 0.0209(9) Uani 1 1 d . . . . .
H22 H 0.2885 0.6812 -0.0656 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3130(6) 0.6141(4) -0.1471(3) 0.0445(15) Uani 1 1 d . . . . .
H23A H 0.3532 0.6525 -0.1866 0.067 Uiso 1 1 calc R U . . .
H23B H 0.2338 0.6211 -0.1531 0.067 Uiso 1 1 calc R U . . .
H23C H 0.3448 0.5604 -0.1514 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4473(4) 0.6232(4) -0.0606(3) 0.0329(12) Uani 1 1 d . . . . .
H24A H 0.4840 0.6618 -0.1020 0.049 Uiso 1 1 calc R U . . .
H24B H 0.4840 0.5700 -0.0624 0.049 Uiso 1 1 calc R U . . .
H24C H 0.4527 0.6355 -0.0119 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0141(4) 0.5655(2) 0.1573(3) 0.0187(9) Uani 1 1 d . . . . .
H25 H 0.0070 0.6245 0.1478 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0925(5) 0.5407(4) 0.1402(4) 0.0433(15) Uani 1 1 d . . . . .
H26A H -0.1569 0.5580 0.1748 0.065 Uiso 1 1 calc R U . . .
H26B H -0.0859 0.4831 0.1472 0.065 Uiso 1 1 calc R U . . .
H26C H -0.1028 0.5652 0.0877 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0284(5) 0.5330(3) 0.2401(3) 0.0310(11) Uani 1 1 d . . . . .
H27A H -0.0376 0.5515 0.2728 0.047 Uiso 1 1 calc R U . . .
H27B H 0.0951 0.5516 0.2504 0.047 Uiso 1 1 calc R U . . .
H27C H 0.0368 0.4751 0.2504 0.047 Uiso 1 1 calc R U . . .
Sb2 Sb 0.27643(2) 0.24720(2) 0.35956(2) 0.00846(6) Uani 1 1 d . . . . .
Br3 Br 0.37609(5) 0.34774(3) 0.26136(3) 0.02642(11) Uani 1 1 d . . . . .
Br4 Br 0.42448(4) 0.13423(3) 0.35632(3) 0.02790(12) Uani 1 1 d . . . . .
N3 N 0.4201(2) 0.30564(18) 0.47211(17) 0.0064(6) Uani 1 1 d . . . . .
N4 N 0.2874(3) 0.23435(18) 0.52901(18) 0.0074(6) Uani 1 1 d . . . . .
C28 C 0.3363(3) 0.2699(2) 0.4594(2) 0.0053(6) Uani 1 1 d . . . . .
C29 C 0.4240(3) 0.2919(2) 0.5486(2) 0.0133(7) Uani 1 1 d . . . . .
H29 H 0.4757 0.3105 0.5720 0.016 Uiso 1 1 calc R U . . .
C30 C 0.3411(3) 0.2474(2) 0.5844(2) 0.0132(7) Uani 1 1 d . . . . .
H30 H 0.3232 0.2285 0.6376 0.016 Uiso 1 1 calc R U . . .
C31 C 0.4867(3) 0.3616(2) 0.4171(2) 0.0076(7) Uani 1 1 d . . . . .
C32 C 0.4396(3) 0.4403(2) 0.4022(2) 0.0111(7) Uani 1 1 d . . . . .
C33 C 0.5043(4) 0.4940(2) 0.3492(2) 0.0171(8) Uani 1 1 d . . . . .
H33 H 0.4746 0.5476 0.3355 0.021 Uiso 1 1 calc R U . . .
C34 C 0.6113(4) 0.4700(3) 0.3164(3) 0.0225(9) Uani 1 1 d . . . . .
H34 H 0.6537 0.5072 0.2805 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6564(4) 0.3923(3) 0.3358(3) 0.0180(8) Uani 1 1 d . . . . .
H35 H 0.7309 0.3772 0.3149 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5936(3) 0.3356(2) 0.3858(2) 0.0106(7) Uani 1 1 d . . . . .
C37 C 0.3258(3) 0.4689(2) 0.4403(2) 0.0154(8) Uani 1 1 d . . . . .
H37 H 0.2968 0.4234 0.4796 0.018 Uiso 1 1 calc R U . . .
C38 C 0.3356(5) 0.5346(5) 0.4809(5) 0.054(2) Uani 1 1 d . . . . .
H38A H 0.3899 0.5157 0.5164 0.081 Uiso 1 1 calc R U . . .
H38B H 0.2625 0.5491 0.5088 0.081 Uiso 1 1 calc R U . . .
H38C H 0.3607 0.5809 0.4433 0.081 Uiso 1 1 calc R U . . .
C39 C 0.2417(4) 0.4974(4) 0.3859(3) 0.0349(12) Uani 1 1 d . . . . .
H39A H 0.1699 0.5150 0.4135 0.052 Uiso 1 1 calc R U . . .
H39B H 0.2318 0.4542 0.3628 0.052 Uiso 1 1 calc R U . . .
H39C H 0.2686 0.5416 0.3462 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6437(3) 0.2504(2) 0.4054(3) 0.0155(8) Uani 1 1 d . . . . .
H40 H 0.5830 0.2176 0.4344 0.019 Uiso 1 1 calc R U . . .
C41 C 0.7339(4) 0.2430(3) 0.4562(3) 0.0313(11) Uani 1 1 d . . . . .
H41A H 0.7659 0.1878 0.4687 0.047 Uiso 1 1 calc R U . . .
H41B H 0.7004 0.2604 0.5030 0.047 Uiso 1 1 calc R U . . .
H41C H 0.7930 0.2761 0.4294 0.047 Uiso 1 1 calc R U . . .
C42 C 0.6919(4) 0.2191(3) 0.3339(3) 0.0244(10) Uani 1 1 d . . . . .
H42A H 0.7236 0.1640 0.3483 0.037 Uiso 1 1 calc R U . . .
H42B H 0.7507 0.2512 0.3042 0.037 Uiso 1 1 calc R U . . .
H42C H 0.6324 0.2221 0.3034 0.037 Uiso 1 1 calc R U . . .
C43 C 0.1858(3) 0.1951(2) 0.5440(2) 0.0101(7) Uani 1 1 d . . . . .
C44 C 0.0846(3) 0.2426(2) 0.5372(2) 0.0123(7) Uani 1 1 d . . . . .
C45 C -0.0127(4) 0.2044(3) 0.5546(3) 0.0206(9) Uani 1 1 d . . . . .
H45 H -0.0832 0.2345 0.5499 0.025 Uiso 1 1 calc R U . . .
C46 C -0.0071(4) 0.1224(3) 0.5789(3) 0.0258(10) Uani 1 1 d . . . . .
H46 H -0.0740 0.0972 0.5909 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0935(4) 0.0777(3) 0.5858(3) 0.0235(9) Uani 1 1 d . . . . .
H47 H 0.0953 0.0219 0.6024 0.028 Uiso 1 1 calc R U . . .
C48 C 0.1942(4) 0.1127(2) 0.5688(2) 0.0156(8) Uani 1 1 d . . . . .
C49 C 0.0773(3) 0.3325(2) 0.5153(2) 0.0147(8) Uani 1 1 d . . . . .
H49 H 0.1474 0.3469 0.4803 0.018 Uiso 1 1 calc R U . . .
C50 C 0.0741(5) 0.3670(3) 0.5853(3) 0.0318(11) Uani 1 1 d . . . . .
H50A H 0.1380 0.3425 0.6113 0.048 Uiso 1 1 calc R U . . .
H50B H 0.0044 0.3564 0.6198 0.048 Uiso 1 1 calc R U . . .
H50C H 0.0779 0.4242 0.5695 0.048 Uiso 1 1 calc R U . . .
C51 C -0.0203(5) 0.3697(3) 0.4734(4) 0.0345(12) Uani 1 1 d . . . . .
H51A H -0.0204 0.4273 0.4610 0.052 Uiso 1 1 calc R U . . .
H51B H -0.0905 0.3554 0.5056 0.052 Uiso 1 1 calc R U . . .
H51C H -0.0131 0.3503 0.4266 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3033(4) 0.0615(2) 0.5790(3) 0.0211(9) Uani 1 1 d . . . . .
H52 H 0.3661 0.0950 0.5573 0.025 Uiso 1 1 calc R U . . .
C53 C 0.3092(5) 0.0292(3) 0.6639(3) 0.0361(13) Uani 1 1 d . . . . .
H53A H 0.3802 -0.0037 0.6701 0.054 Uiso 1 1 calc R U . . .
H53B H 0.2469 -0.0026 0.6865 0.054 Uiso 1 1 calc R U . . .
H53C H 0.3042 0.0733 0.6892 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3168(5) -0.0057(3) 0.5376(3) 0.0368(13) Uani 1 1 d . . . . .
H54A H 0.3880 -0.0378 0.5450 0.055 Uiso 1 1 calc R U . . .
H54B H 0.3158 0.0160 0.4833 0.055 Uiso 1 1 calc R U . . .
H54C H 0.2551 -0.0386 0.5577 0.055 Uiso 1 1 calc R U . . .
Al1 Al 0.63256(10) 0.75834(7) 0.17676(7) 0.0145(2) Uani 1 1 d . . . . .
Br5 Br 0.49340(4) 0.71042(3) 0.27261(3) 0.02228(10) Uani 1 1 d . . . . .
Br6 Br 0.63441(5) 0.69960(4) 0.07744(3) 0.03765(14) Uani 1 1 d . . . . .
Br7 Br 0.58681(5) 0.89120(3) 0.14407(4) 0.03437(13) Uani 1 1 d . . . . .
Br8 Br 0.80086(4) 0.73033(3) 0.22092(3) 0.02782(11) Uani 1 1 d . . . . .
Al2 Al 0.05835(10) 0.17752(7) 0.26391(7) 0.0140(2) Uani 1 1 d . . . . .
Br9 Br 0.23105(5) 0.18414(4) 0.19137(4) 0.04270(16) Uani 1 1 d . . . . .
Br10 Br 0.08023(6) 0.09881(3) 0.38052(3) 0.03678(14) Uani 1 1 d . . . . .
Br11 Br -0.00653(4) 0.30368(3) 0.27784(3) 0.02907(12) Uani 1 1 d . . . . .
Br12 Br -0.06380(4) 0.12970(3) 0.20973(3) 0.02822(12) Uani 1 1 d . . . . .
C1A C 0.6419(6) 0.0508(4) 0.7006(4) 0.0465(15) Uani 1 1 d . . . . .
H1A1 H 0.5820 0.0400 0.7445 0.056 Uiso 1 1 calc R U . . .
H1A2 H 0.6805 -0.0007 0.6918 0.056 Uiso 1 1 calc R U . . .
Cl1A Cl 0.58201(19) 0.10085(12) 0.62031(12) 0.0657(5) Uani 1 1 d . . . . .
Cl2A Cl 0.73602(16) 0.10397(17) 0.72194(15) 0.0775(7) Uani 1 1 d . . . . .


_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
Sb1 C1 2.223(4) . ?
Sb1 Br2 2.4881(5) . ?
Sb1 Br1 2.4989(5) . ?
Sb1 Br5 3.4121(5) . ?
Sb1 Br6 3.7735(7) . ?
N1 C1 1.347(5) . ?
N1 C2 1.380(5) . ?
N1 C4 1.459(5) . ?
N2 C1 1.346(5) . ?
N2 C3 1.383(5) . ?
N2 C16 1.456(5) . ?
C2 C3 1.356(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.403(6) . ?
C4 C5 1.416(5) . ?
C5 C6 1.389(6) . ?
C5 C10 1.519(6) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.517(5) . ?
C10 C12 1.526(6) . ?
C10 C11 1.526(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(7) . ?
C13 C15 1.533(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(6) . ?
C16 C21 1.404(6) . ?
C17 C18 1.393(6) . ?
C17 C22 1.514(6) . ?
C18 C19 1.387(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.514(6) . ?
C22 C24 1.528(7) . ?
C22 C23 1.529(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(7) . ?
C25 C26 1.530(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Sb2 C28 2.219(3) . ?
Sb2 Br3 2.4853(5) . ?
Sb2 Br4 2.4886(5) . ?
Sb2 Br9 3.6572(7) . ?
Sb2 Br10 3.6855(6) . ?
N3 C28 1.351(5) . ?
N3 C29 1.375(5) . ?
N3 C31 1.453(5) . ?
N4 C28 1.357(5) . ?
N4 C30 1.376(5) . ?
N4 C43 1.455(5) . ?
C29 C30 1.347(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.391(5) . ?
C31 C32 1.400(5) . ?
C32 C33 1.401(6) . ?
C32 C37 1.517(5) . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 C40 1.516(5) . ?
C37 C39 1.509(6) . ?
C37 C38 1.535(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.529(6) . ?
C40 C41 1.535(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.396(5) . ?
C43 C48 1.403(6) . ?
C44 C45 1.396(6) . ?
C44 C49 1.524(5) . ?
C45 C46 1.396(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(6) . ?
C47 H47 0.9500 . ?
C48 C52 1.512(6) . ?
C49 C51 1.517(6) . ?
C49 C50 1.531(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.519(7) . ?
C52 C53 1.537(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Al1 Br7 2.2756(13) . ?
Al1 Br6 2.2850(13) . ?
Al1 Br8 2.2864(13) . ?
Al1 Br5 2.3130(13) . ?
Al2 Br12 2.2718(12) . ?
Al2 Br9 2.2908(13) . ?
Al2 Br10 2.2933(14) . ?
Al2 Br11 2.2951(13) . ?
C1A Cl2A 1.722(7) . ?
C1A Cl1A 1.750(7) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?

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
C1 Sb1 Br2 97.76(10) . . ?
C1 Sb1 Br1 89.82(9) . . ?
Br2 Sb1 Br1 96.132(18) . . ?
C1 Sb1 Br5 173.11(10) . . ?
Br2 Sb1 Br5 85.919(15) . . ?
Br1 Sb1 Br5 83.978(16) . . ?
C1 Sb1 Br6 124.18(9) . . ?
Br2 Sb1 Br6 77.993(16) . . ?
Br1 Sb1 Br6 145.875(17) . . ?
Br5 Sb1 Br6 62.215(12) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C4 124.1(3) . . ?
C2 N1 C4 125.5(3) . . ?
C1 N2 C3 109.8(3) . . ?
C1 N2 C16 126.3(3) . . ?
C3 N2 C16 123.3(3) . . ?
N2 C1 N1 106.3(3) . . ?
N2 C1 Sb1 137.5(3) . . ?
N1 C1 Sb1 116.2(3) . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 123.5(4) . . ?
C9 C4 N1 118.5(3) . . ?
C5 C4 N1 118.0(3) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C10 120.6(4) . . ?
C4 C5 C10 122.6(4) . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C13 120.4(4) . . ?
C4 C9 C13 122.9(4) . . ?
C5 C10 C12 113.3(4) . . ?
C5 C10 C11 110.9(4) . . ?
C12 C10 C11 108.8(4) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 109.9(4) . . ?
C9 C13 C15 112.3(4) . . ?
C14 C13 C15 109.5(4) . . ?
C9 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.4(4) . . ?
C17 C16 N2 116.8(4) . . ?
C21 C16 N2 118.8(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C22 120.2(4) . . ?
C16 C17 C22 123.3(4) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 116.2(4) . . ?
C20 C21 C25 120.5(4) . . ?
C16 C21 C25 123.3(4) . . ?
C17 C22 C24 112.0(4) . . ?
C17 C22 C23 111.0(4) . . ?
C24 C22 C23 110.6(4) . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 112.0(4) . . ?
C21 C25 C26 109.6(4) . . ?
C27 C25 C26 110.8(4) . . ?
C21 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 Sb2 Br3 97.46(9) . . ?
C28 Sb2 Br4 89.53(9) . . ?
Br3 Sb2 Br4 97.77(2) . . ?
C28 Sb2 Br9 168.40(9) . . ?
Br3 Sb2 Br9 81.594(16) . . ?
Br4 Sb2 Br9 79.182(17) . . ?
C28 Sb2 Br10 121.40(9) . . ?
Br3 Sb2 Br10 141.104(16) . . ?
Br4 Sb2 Br10 85.058(17) . . ?
Br9 Sb2 Br10 60.725(14) . . ?
C28 N3 C29 110.1(3) . . ?
C28 N3 C31 127.0(3) . . ?
C29 N3 C31 122.2(3) . . ?
C28 N4 C30 110.3(3) . . ?
C28 N4 C43 125.1(3) . . ?
C30 N4 C43 124.3(3) . . ?
N3 C28 N4 105.4(3) . . ?
N3 C28 Sb2 136.9(3) . . ?
N4 C28 Sb2 117.3(2) . . ?
C30 C29 N3 107.4(3) . . ?
C30 C29 H29 126.3 . . ?
N3 C29 H29 126.3 . . ?
C29 C30 N4 106.7(3) . . ?
C29 C30 H30 126.7 . . ?
N4 C30 H30 126.7 . . ?
C36 C31 C32 124.1(3) . . ?
C36 C31 N3 119.2(3) . . ?
C32 C31 N3 116.6(3) . . ?
C31 C32 C33 116.3(4) . . ?
C31 C32 C37 123.7(4) . . ?
C33 C32 C37 120.0(3) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 117.1(4) . . ?
C31 C36 C40 122.7(3) . . ?
C35 C36 C40 120.1(4) . . ?
C39 C37 C32 113.0(4) . . ?
C39 C37 C38 109.7(4) . . ?
C32 C37 C38 110.7(4) . . ?
C39 C37 H37 107.8 . . ?
C32 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 111.3(4) . . ?
C36 C40 C41 110.0(4) . . ?
C42 C40 C41 110.7(4) . . ?
C36 C40 H40 108.3 . . ?
C42 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 123.8(4) . . ?
C44 C43 N4 117.7(3) . . ?
C48 C43 N4 118.4(3) . . ?
C43 C44 C45 117.1(4) . . ?
C43 C44 C49 122.7(3) . . ?
C45 C44 C49 120.2(4) . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 121.2(4) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 116.5(4) . . ?
C43 C48 C52 123.9(4) . . ?
C47 C48 C52 119.7(4) . . ?
C51 C49 C44 113.4(4) . . ?
C51 C49 C50 110.8(4) . . ?
C44 C49 C50 110.6(4) . . ?
C51 C49 H49 107.3 . . ?
C44 C49 H49 107.3 . . ?
C50 C49 H49 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 111.1(4) . . ?
C48 C52 C53 109.9(4) . . ?
C54 C52 C53 110.6(4) . . ?
C48 C52 H52 108.4 . . ?
C54 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Br7 Al1 Br6 111.33(6) . . ?
Br7 Al1 Br8 110.83(5) . . ?
Br6 Al1 Br8 110.78(5) . . ?
Br7 Al1 Br5 106.17(5) . . ?
Br6 Al1 Br5 108.23(5) . . ?
Br8 Al1 Br5 109.35(5) . . ?
Al1 Br5 Sb1 90.43(3) . . ?
Al1 Br6 Sb1 82.16(4) . . ?
Br12 Al2 Br9 112.35(5) . . ?
Br12 Al2 Br10 110.32(5) . . ?
Br9 Al2 Br10 108.13(6) . . ?
Br12 Al2 Br11 109.93(5) . . ?
Br9 Al2 Br11 106.74(5) . . ?
Br10 Al2 Br11 109.25(5) . . ?
Al2 Br9 Sb2 78.12(3) . . ?
Al2 Br10 Sb2 77.47(3) . . ?
Cl2A C1A Cl1A 112.2(4) . . ?
Cl2A C1A H1A1 109.2 . . ?
Cl1A C1A H1A1 109.2 . . ?
Cl2A C1A H1A2 109.2 . . ?
Cl1A C1A H1A2 109.2 . . ?
H1A1 C1A H1A2 107.9 . . ?

_refine_diff_density_max         2.108
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.188

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1560211'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 (IPr)BiBr3*0.5THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Bi Br3 N2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C29 H40 Bi Br3 N2 O0.50'
_chemical_formula_weight         873.34

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   35.3941(3)
_cell_length_b                   17.95160(10)
_cell_length_c                   20.0953(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.2530(10)
_cell_angle_gamma                90
_cell_volume                     12714.54(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    95546
_cell_measurement_theta_min      3.4260
_cell_measurement_theta_max      76.2620

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             6720
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    15.457
_shelx_estimated_absorpt_T_min   0.148
_shelx_estimated_absorpt_T_max   0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            202772
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         76.402
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26537
_reflns_number_gt                25265
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0589P)²+167.0592P] 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         26537
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 0.4260(7) 0.7579(9) -0.0349(9) 0.189(8) Uani 1 1 d D U . A 1
C1S C 0.4582(7) 0.8118(15) -0.0342(14) 0.183(11) Uani 1 1 d D U . A 1
H1S1 H 0.4809 0.7898 -0.0093 0.219 Uiso 1 1 calc R U . A 1
H1S2 H 0.4642 0.8210 -0.0807 0.219 Uiso 1 1 calc R U . A 1
C2S C 0.4494(5) 0.8806(12) -0.0042(13) 0.134(8) Uani 1 1 d D U . A 1
H2S1 H 0.4593 0.9233 -0.0284 0.161 Uiso 1 1 calc R U . A 1
H2S2 H 0.4598 0.8825 0.0433 0.161 Uiso 1 1 calc R U . A 1
C3S C 0.4083(5) 0.8800(9) -0.0103(12) 0.121(7) Uani 1 1 d D U . A 1
H3S1 H 0.3982 0.9008 -0.0540 0.146 Uiso 1 1 calc R U . A 1
H3S2 H 0.3984 0.9095 0.0258 0.146 Uiso 1 1 calc R U . A 1
C4S C 0.3976(5) 0.7984(9) -0.0049(9) 0.099(5) Uani 1 1 d D U . A 1
H4S1 H 0.3969 0.7838 0.0425 0.119 Uiso 1 1 calc R U . A 1
H4S2 H 0.3723 0.7889 -0.0288 0.119 Uiso 1 1 calc R U . A 1
O1T O -0.0161(5) 0.8887(12) 0.4697(12) 0.235(14) Uani 1 1 d D . . B 1
C1T C -0.0056(7) 0.839(2) 0.5302(14) 0.30(3) Uani 1 1 d D . . B 1
H1T1 H 0.0212 0.8231 0.5327 0.356 Uiso 1 1 calc R U . B 1
H1T2 H -0.0107 0.8639 0.5725 0.356 Uiso 1 1 calc R U . B 1
C2T C -0.0307(7) 0.7795(11) 0.5145(19) 0.23(2) Uani 1 1 d D . . B 1
H2T1 H -0.0211 0.7464 0.4805 0.280 Uiso 1 1 calc R U . B 1
H2T2 H -0.0348 0.7499 0.5548 0.280 Uiso 1 1 calc R U . B 1
C3T C -0.0644(6) 0.8155(11) 0.4891(16) 0.172(11) Uani 1 1 d D U . B 1
H3T1 H -0.0848 0.8085 0.5192 0.207 Uiso 1 1 calc R U . B 1
H3T2 H -0.0732 0.7967 0.4441 0.207 Uiso 1 1 calc R U . B 1
C4T C -0.0523(6) 0.8998(10) 0.4864(15) 0.165(11) Uani 1 1 d D U . B 1
H4T1 H -0.0680 0.9279 0.4516 0.198 Uiso 1 1 calc R U . B 1
H4T2 H -0.0528 0.9249 0.5301 0.198 Uiso 1 1 calc R U . B 1
Bi1 Bi 0.13085(2) 0.83946(2) 0.24354(2) 0.01284(6) Uani 1 1 d . . . C 1
Bi2 Bi 0.13994(2) 0.61610(2) 0.19740(2) 0.01525(6) Uani 1 1 d . . . C 1
Br1 Br 0.17574(2) 0.92093(4) 0.33911(4) 0.02319(15) Uani 1 1 d . . . C 1
Br2 Br 0.14606(2) 0.93364(4) 0.15010(4) 0.02677(16) Uani 1 1 d . . . C 1
Br3 Br 0.08334(2) 0.75497(4) 0.14946(3) 0.02205(15) Uani 1 1 d . . . C 1
Br4 Br 0.08311(3) 0.51325(5) 0.20988(6) 0.0467(2) Uani 1 1 d . . . C 1
Br5 Br 0.12843(2) 0.66860(4) 0.31473(3) 0.02254(15) Uani 1 1 d . . . C 1
Br6 Br 0.19446(2) 0.73167(4) 0.18659(4) 0.02540(16) Uani 1 1 d . . . C 1
N1 N 0.06446(16) 0.9773(3) 0.2663(3) 0.0156(11) Uani 1 1 d . . . C 1
N2 N 0.05757(17) 0.8835(3) 0.3305(3) 0.0159(8) Uani 1 1 d . . . C 1
N3 N 0.21435(17) 0.5397(3) 0.3021(3) 0.0229(13) Uani 1 1 d . . . C 1
N4 N 0.21381(18) 0.5067(3) 0.1991(3) 0.0229(12) Uani 1 1 d . U . C 1
C1 C 0.07767(18) 0.9075(3) 0.2806(3) 0.0124(11) Uani 1 1 d . . . C 1
C2 C 0.0366(2) 0.9964(4) 0.3075(4) 0.0226(15) Uani 1 1 d . . . C 1
H2 H 0.0231 1.0422 0.3074 0.027 Uiso 1 1 calc R U . C 1
C3 C 0.0323(2) 0.9373(4) 0.3480(4) 0.0230(15) Uani 1 1 d . . . C 1
H3 H 0.0152 0.9335 0.3817 0.028 Uiso 1 1 calc R U . C 1
C4 C 0.0729(2) 1.0265(3) 0.2127(3) 0.0159(8) Uani 1 1 d . U . C 1
C5 C 0.0529(2) 1.0141(4) 0.1502(4) 0.0238(15) Uani 1 1 d . . . C 1
C6 C 0.0588(3) 1.0651(5) 0.0994(4) 0.038(2) Uani 1 1 d . . . C 1
H6 H 0.0457 1.0589 0.0563 0.045 Uiso 1 1 calc R U . C 1
C7 C 0.0833(3) 1.1242(5) 0.1116(5) 0.042(2) Uani 1 1 d . . . C 1
H7 H 0.0870 1.1586 0.0768 0.050 Uiso 1 1 calc R U . C 1
C8 C 0.1024(3) 1.1336(4) 0.1732(5) 0.0349(19) Uani 1 1 d . . . C 1
H8 H 0.1192 1.1746 0.1803 0.042 Uiso 1 1 calc R U . C 1
C9 C 0.0980(2) 1.0857(4) 0.2255(4) 0.0240(15) Uani 1 1 d . U . C 1
C10 C 0.0263(2) 0.9484(4) 0.1360(4) 0.0278(16) Uani 1 1 d . . . C 1
H10 H 0.0331 0.9096 0.1708 0.033 Uiso 1 1 calc R U . C 1
C11 C 0.0303(3) 0.9136(5) 0.0684(4) 0.042(2) Uani 1 1 d . . . C 1
H11A H 0.0197 0.9473 0.0331 0.063 Uiso 1 1 calc R U . C 1
H11B H 0.0166 0.8661 0.0650 0.063 Uiso 1 1 calc R U . C 1
H11C H 0.0572 0.9049 0.0632 0.063 Uiso 1 1 calc R U . C 1
C12 C -0.0148(3) 0.9704(6) 0.1417(6) 0.049(2) Uani 1 1 d . . . C 1
H12A H -0.0224 1.0086 0.1082 0.074 Uiso 1 1 calc R U . C 1
H12B H -0.0174 0.9903 0.1865 0.074 Uiso 1 1 calc R U . C 1
H12C H -0.0311 0.9266 0.1341 0.074 Uiso 1 1 calc R U . C 1
C13 C 0.1206(2) 1.0968(4) 0.2935(4) 0.0271(16) Uani 1 1 d . . . C 1
H13 H 0.1188 1.0500 0.3200 0.033 Uiso 1 1 calc R U . C 1
C14 C 0.1624(3) 1.1114(5) 0.2851(6) 0.046(2) Uani 1 1 d . . . C 1
H14A H 0.1651 1.1601 0.2641 0.069 Uiso 1 1 calc R U . C 1
H14B H 0.1720 1.0725 0.2569 0.069 Uiso 1 1 calc R U . C 1
H14C H 0.1769 1.1109 0.3291 0.069 Uiso 1 1 calc R U . C 1
C15 C 0.1039(3) 1.1601(6) 0.3315(6) 0.049(3) Uani 1 1 d . . . C 1
H15A H 0.1018 1.2047 0.3033 0.074 Uiso 1 1 calc R U . C 1
H15B H 0.1205 1.1706 0.3722 0.074 Uiso 1 1 calc R U . C 1
H15C H 0.0787 1.1459 0.3435 0.074 Uiso 1 1 calc R U . C 1
C16 C 0.05789(18) 0.8089(3) 0.3603(3) 0.0148(12) Uani 1 1 d . . . C 1
C17 C 0.03279(19) 0.7562(4) 0.3299(4) 0.0188(13) Uani 1 1 d . . . C 1
C18 C 0.0312(2) 0.6873(4) 0.3623(4) 0.0269(16) Uani 1 1 d . . . C 1
H18 H 0.0144 0.6499 0.3440 0.032 Uiso 1 1 calc R U . C 1
C19 C 0.0536(2) 0.6731(4) 0.4202(4) 0.0275(16) Uani 1 1 d . . . C 1
H19 H 0.0525 0.6256 0.4407 0.033 Uiso 1 1 calc R U . C 1
C20 C 0.0779(2) 0.7266(4) 0.4493(4) 0.0251(15) Uani 1 1 d . . . C 1
H20 H 0.0930 0.7157 0.4897 0.030 Uiso 1 1 calc R U . C 1
C21 C 0.0803(2) 0.7970(3) 0.4195(3) 0.0182(13) Uani 1 1 d . . . C 1
C22 C 0.0071(2) 0.7713(4) 0.2663(4) 0.0271(16) Uani 1 1 d . . . C 1
H22 H 0.0201 0.8082 0.2389 0.032 Uiso 1 1 calc R U . C 1
C23 C -0.0004(3) 0.7009(5) 0.2245(5) 0.039(2) Uani 1 1 d . . . C 1
H23A H 0.0236 0.6754 0.2195 0.058 Uiso 1 1 calc R U . C 1
H23B H -0.0125 0.7144 0.1803 0.058 Uiso 1 1 calc R U . C 1
H23C H -0.0173 0.6677 0.2469 0.058 Uiso 1 1 calc R U . C 1
C24 C -0.0306(3) 0.8048(6) 0.2824(6) 0.050(3) Uani 1 1 d . . . C 1
H24A H -0.0437 0.7696 0.3095 0.075 Uiso 1 1 calc R U . C 1
H24B H -0.0463 0.8150 0.2407 0.075 Uiso 1 1 calc R U . C 1
H24C H -0.0259 0.8514 0.3072 0.075 Uiso 1 1 calc R U . C 1
C25 C 0.1061(2) 0.8558(4) 0.4539(4) 0.0269(16) Uani 1 1 d . . . C 1
H25 H 0.1125 0.8924 0.4191 0.032 Uiso 1 1 calc R U . C 1
C26 C 0.1434(3) 0.8219(6) 0.4848(5) 0.047(3) Uani 1 1 d . . . C 1
H26A H 0.1382 0.7875 0.5207 0.070 Uiso 1 1 calc R U . C 1
H26B H 0.1603 0.8617 0.5030 0.070 Uiso 1 1 calc R U . C 1
H26C H 0.1557 0.7947 0.4504 0.070 Uiso 1 1 calc R U . C 1
C27 C 0.0869(4) 0.8980(5) 0.5062(5) 0.047(3) Uani 1 1 d . . . C 1
H27A H 0.0635 0.9207 0.4857 0.071 Uiso 1 1 calc R U . C 1
H27B H 0.1039 0.9371 0.5254 0.071 Uiso 1 1 calc R U . C 1
H27C H 0.0808 0.8637 0.5417 0.071 Uiso 1 1 calc R U . C 1
C28 C 0.19332(19) 0.5436(4) 0.2421(4) 0.0188(13) Uani 1 1 d . . . C 1
C29 C 0.2482(2) 0.5015(5) 0.2951(4) 0.0303(17) Uani 1 1 d . . . C 1
H29 H 0.2678 0.4920 0.3294 0.036 Uiso 1 1 calc R U . C 1
C30 C 0.2477(2) 0.4810(5) 0.2313(4) 0.0307(18) Uani 1 1 d . . . C 1
H30 H 0.2669 0.4540 0.2116 0.037 Uiso 1 1 calc R U . C 1
C31 C 0.2050(2) 0.5664(5) 0.3667(4) 0.0280(17) Uani 1 1 d . . . C 1
C32 C 0.1792(2) 0.5252(6) 0.4007(4) 0.036(2) Uani 1 1 d . . . C 1
C33 C 0.1727(3) 0.5509(7) 0.4651(4) 0.047(3) Uani 1 1 d . . . C 1
H33 H 0.1551 0.5252 0.4896 0.056 Uiso 1 1 calc R U . C 1
C34 C 0.1914(3) 0.6126(7) 0.4935(5) 0.050(3) Uani 1 1 d . . . C 1
H34 H 0.1869 0.6286 0.5372 0.060 Uiso 1 1 calc R U . C 1
C35 C 0.2166(3) 0.6505(6) 0.4578(4) 0.044(2) Uani 1 1 d . . . C 1
H35 H 0.2293 0.6928 0.4774 0.052 Uiso 1 1 calc R U . C 1
C36 C 0.2239(2) 0.6288(5) 0.3938(4) 0.0306(18) Uani 1 1 d . . . C 1
C37 C 0.1591(3) 0.4574(6) 0.3710(5) 0.045(2) Uani 1 1 d . . . C 1
H37 H 0.1562 0.4647 0.3215 0.054 Uiso 1 1 calc R U . C 1
C38 C 0.1194(3) 0.4463(9) 0.3924(8) 0.079(4) Uani 1 1 d . . . C 1
H38A H 0.1211 0.4287 0.4387 0.119 Uiso 1 1 calc R U . C 1
H38B H 0.1058 0.4094 0.3633 0.119 Uiso 1 1 calc R U . C 1
H38C H 0.1056 0.4937 0.3890 0.119 Uiso 1 1 calc R U . C 1
C39 C 0.1830(4) 0.3872(7) 0.3845(6) 0.061(3) Uani 1 1 d . . . C 1
H39A H 0.2072 0.3929 0.3649 0.091 Uiso 1 1 calc R U . C 1
H39B H 0.1693 0.3441 0.3644 0.091 Uiso 1 1 calc R U . C 1
H39C H 0.1878 0.3797 0.4328 0.091 Uiso 1 1 calc R U . C 1
C40 C 0.2514(3) 0.6751(5) 0.3571(4) 0.0318(17) Uani 1 1 d . . . C 1
H40 H 0.2511 0.6559 0.3103 0.038 Uiso 1 1 calc R U . C 1
C41 C 0.2393(3) 0.7568(5) 0.3541(5) 0.041(2) Uani 1 1 d . . . C 1
H41A H 0.2118 0.7600 0.3434 0.061 Uiso 1 1 calc R U . C 1
H41B H 0.2521 0.7826 0.3196 0.061 Uiso 1 1 calc R U . C 1
H41C H 0.2462 0.7804 0.3976 0.061 Uiso 1 1 calc R U . C 1
C42 C 0.2919(3) 0.6681(6) 0.3908(5) 0.043(2) Uani 1 1 d . . . C 1
H42A H 0.2922 0.6817 0.4380 0.065 Uiso 1 1 calc R U . C 1
H42B H 0.3088 0.7015 0.3687 0.065 Uiso 1 1 calc R U . C 1
H42C H 0.3007 0.6166 0.3871 0.065 Uiso 1 1 calc R U . C 1
C43 C 0.2001(2) 0.4886(4) 0.1310(4) 0.0254(15) Uani 1 1 d . U . C 1
C44 C 0.1736(3) 0.4294(4) 0.1207(5) 0.0337(18) Uani 1 1 d . U . C 1
C45 C 0.1598(3) 0.4147(5) 0.0551(6) 0.047(2) Uani 1 1 d . U . C 1
H45 H 0.1412 0.3769 0.0465 0.057 Uiso 1 1 calc R U . C 1
C46 C 0.1725(3) 0.4539(5) 0.0017(5) 0.043(2) Uani 1 1 d . U . C 1
H46 H 0.1624 0.4433 -0.0427 0.051 Uiso 1 1 calc R U . C 1
C47 C 0.1998(3) 0.5081(5) 0.0139(4) 0.0326(18) Uani 1 1 d . . . C 1
H47 H 0.2088 0.5336 -0.0230 0.039 Uiso 1 1 calc R U . C 1
C48 C 0.2145(2) 0.5267(4) 0.0775(4) 0.0244(15) Uani 1 1 d . . . C 1
C49 C 0.1632(4) 0.3814(5) 0.1786(6) 0.055(3) Uani 1 1 d . . . C 1
H49 H 0.1609 0.4149 0.2178 0.066 Uiso 1 1 calc R U . C 1
C50 C 0.1258(4) 0.3411(6) 0.1645(8) 0.076(5) Uani 1 1 d . . . C 1
H50A H 0.1058 0.3772 0.1510 0.114 Uiso 1 1 calc R U . C 1
H50B H 0.1196 0.3150 0.2049 0.114 Uiso 1 1 calc R U . C 1
H50C H 0.1279 0.3049 0.1285 0.114 Uiso 1 1 calc R U . C 1
C51 C 0.1943(5) 0.3248(6) 0.1984(7) 0.074(4) Uani 1 1 d . . . C 1
H51A H 0.1963 0.2896 0.1616 0.111 Uiso 1 1 calc R U . C 1
H51B H 0.1880 0.2976 0.2382 0.111 Uiso 1 1 calc R U . C 1
H51C H 0.2185 0.3507 0.2081 0.111 Uiso 1 1 calc R U . C 1
C52 C 0.2476(2) 0.5799(5) 0.0872(4) 0.0300(17) Uani 1 1 d . . . C 1
H52 H 0.2516 0.5932 0.1357 0.036 Uiso 1 1 calc R U . C 1
C53 C 0.2421(3) 0.6524(5) 0.0466(4) 0.0349(19) Uani 1 1 d . . . C 1
H53A H 0.2377 0.6403 -0.0010 0.052 Uiso 1 1 calc R U . C 1
H53B H 0.2648 0.6834 0.0543 0.052 Uiso 1 1 calc R U . C 1
H53C H 0.2201 0.6795 0.0607 0.052 Uiso 1 1 calc R U . C 1
C54 C 0.2835(3) 0.5401(7) 0.0677(6) 0.056(3) Uani 1 1 d . . . C 1
H54A H 0.2870 0.4935 0.0928 0.084 Uiso 1 1 calc R U . C 1
H54B H 0.3056 0.5723 0.0781 0.084 Uiso 1 1 calc R U . C 1
H54C H 0.2808 0.5293 0.0197 0.084 Uiso 1 1 calc R U . C 1
Bi3 Bi 0.37837(2) 0.34820(2) 0.25653(2) 0.01497(6) Uani 1 1 d . . . D 1
Bi4 Bi 0.35526(2) 0.12793(2) 0.20163(2) 0.01567(6) Uani 1 1 d . . . D 1
Br7 Br 0.34217(2) 0.43919(4) 0.34262(4) 0.02357(15) Uani 1 1 d . . . D 1
Br8 Br 0.35245(3) 0.43044(4) 0.15749(4) 0.03135(18) Uani 1 1 d . . . D 1
Br9 Br 0.41164(2) 0.25958(4) 0.15641(4) 0.02718(16) Uani 1 1 d . . . D 1
Br10 Br 0.40229(3) 0.01025(5) 0.18630(5) 0.0411(2) Uani 1 1 d . . . D 1
Br11 Br 0.39114(2) 0.15989(4) 0.31626(4) 0.02642(17) Uani 1 1 d . . . D 1
Br12 Br 0.30520(2) 0.25437(4) 0.22172(4) 0.02859(17) Uani 1 1 d . . . D 1
N5 N 0.44350(17) 0.4974(3) 0.2670(3) 0.0180(11) Uani 1 1 d . . . D 1
N6 N 0.45520(17) 0.4122(3) 0.3422(3) 0.0176(11) Uani 1 1 d . . . D 1
N7 N 0.27972(16) 0.0255(3) 0.2058(3) 0.0173(11) Uani 1 1 d . . . D 1
N8 N 0.29542(18) 0.0467(4) 0.3099(3) 0.0239(10) Uani 1 1 d . . . D 1
C55 C 0.43262(18) 0.4281(3) 0.2859(3) 0.0145(12) Uani 1 1 d . . . D 1
C56 C 0.4725(2) 0.5231(4) 0.3114(4) 0.0272(16) Uani 1 1 d . . . D 1
H56 H 0.4850 0.5698 0.3093 0.033 Uiso 1 1 calc R U . D 1
C57 C 0.4801(2) 0.4706(4) 0.3581(4) 0.0277(16) Uani 1 1 d . . . D 1
H57 H 0.4988 0.4730 0.3949 0.033 Uiso 1 1 calc R U . D 1
C58 C 0.4323(2) 0.5360(4) 0.2045(3) 0.0195(13) Uani 1 1 d . . . D 1
C59 C 0.4038(2) 0.5899(4) 0.2023(4) 0.0246(15) Uani 1 1 d . . . D 1
C60 C 0.3964(3) 0.6279(5) 0.1423(5) 0.0347(19) Uani 1 1 d . . . D 1
H60 H 0.3773 0.6653 0.1390 0.042 Uiso 1 1 calc R U . D 1
C61 C 0.4161(3) 0.6128(5) 0.0870(4) 0.0361(19) Uani 1 1 d . . . D 1
H61 H 0.4105 0.6398 0.0466 0.043 Uiso 1 1 calc R U . D 1
C62 C 0.4435(3) 0.5589(5) 0.0910(4) 0.0333(18) Uani 1 1 d . . . D 1
H62 H 0.4565 0.5480 0.0528 0.040 Uiso 1 1 calc R U . D 1
C63 C 0.4527(2) 0.5196(4) 0.1502(4) 0.0253(15) Uani 1 1 d . . . D 1
C64 C 0.3816(3) 0.6077(4) 0.2607(5) 0.0332(18) Uani 1 1 d . . . D 1
H64 H 0.3846 0.5647 0.2923 0.040 Uiso 1 1 calc R U . D 1
C65 C 0.3392(3) 0.6169(5) 0.2399(6) 0.042(2) Uani 1 1 d . . . D 1
H65A H 0.3353 0.6600 0.2102 0.064 Uiso 1 1 calc R U . D 1
H65B H 0.3257 0.6247 0.2798 0.064 Uiso 1 1 calc R U . D 1
H65C H 0.3295 0.5719 0.2166 0.064 Uiso 1 1 calc R U . D 1
C66 C 0.3971(3) 0.6761(7) 0.2980(5) 0.052(3) Uani 1 1 d . . . D 1
H66A H 0.4235 0.6672 0.3154 0.077 Uiso 1 1 calc R U . D 1
H66B H 0.3818 0.6866 0.3352 0.077 Uiso 1 1 calc R U . D 1
H66C H 0.3960 0.7189 0.2675 0.077 Uiso 1 1 calc R U . D 1
C67 C 0.4850(3) 0.4641(5) 0.1535(5) 0.044(2) Uani 1 1 d . . . D 1
H67 H 0.4843 0.4348 0.1957 0.053 Uiso 1 1 calc R U . D 1
C68 C 0.4816(4) 0.4093(6) 0.0950(6) 0.057(3) Uani 1 1 d . . . D 1
H68A H 0.4571 0.3837 0.0935 0.086 Uiso 1 1 calc R U . D 1
H68B H 0.5021 0.3726 0.1009 0.086 Uiso 1 1 calc R U . D 1
H68C H 0.4834 0.4365 0.0531 0.086 Uiso 1 1 calc R U . D 1
C69 C 0.5227(4) 0.5048(8) 0.1568(10) 0.091(6) Uani 1 1 d . . . D 1
H69A H 0.5263 0.5260 0.1129 0.136 Uiso 1 1 calc R U . D 1
H69B H 0.5433 0.4697 0.1698 0.136 Uiso 1 1 calc R U . D 1
H69C H 0.5229 0.5449 0.1900 0.136 Uiso 1 1 calc R U . D 1
C70 C 0.4565(2) 0.3409(4) 0.3766(4) 0.0202(14) Uani 1 1 d . . . D 1
C71 C 0.4389(2) 0.3341(4) 0.4360(3) 0.0232(15) Uani 1 1 d . . . D 1
C72 C 0.4415(3) 0.2645(5) 0.4675(4) 0.038(2) Uani 1 1 d . . . D 1
H72 H 0.4292 0.2570 0.5071 0.046 Uiso 1 1 calc R U . D 1
C73 C 0.4613(3) 0.2067(5) 0.4422(5) 0.042(2) Uani 1 1 d . . . D 1
H73 H 0.4627 0.1601 0.4646 0.050 Uiso 1 1 calc R U . D 1
C74 C 0.4792(3) 0.2157(4) 0.3845(4) 0.0338(19) Uani 1 1 d . . . D 1
H74 H 0.4929 0.1752 0.3680 0.041 Uiso 1 1 calc R U . D 1
C75 C 0.4775(2) 0.2831(4) 0.3498(4) 0.0233(15) Uani 1 1 d . . . D 1
C76 C 0.4208(2) 0.3987(5) 0.4699(4) 0.0300(17) Uani 1 1 d . . . D 1
H76 H 0.4145 0.4386 0.4359 0.036 Uiso 1 1 calc R U . D 1
C77 C 0.3845(3) 0.3777(6) 0.5012(4) 0.042(2) Uani 1 1 d . . . D 1
H77A H 0.3672 0.3520 0.4680 0.063 Uiso 1 1 calc R U . D 1
H77B H 0.3723 0.4229 0.5163 0.063 Uiso 1 1 calc R U . D 1
H77C H 0.3909 0.3447 0.5395 0.063 Uiso 1 1 calc R U . D 1
C78 C 0.4494(3) 0.4302(6) 0.5251(5) 0.047(2) Uani 1 1 d . . . D 1
H78A H 0.4548 0.3925 0.5599 0.071 Uiso 1 1 calc R U . D 1
H78B H 0.4386 0.4746 0.5447 0.071 Uiso 1 1 calc R U . D 1
H78C H 0.4729 0.4437 0.5059 0.071 Uiso 1 1 calc R U . D 1
C79 C 0.4985(3) 0.2922(5) 0.2878(5) 0.0355(19) Uani 1 1 d . . . D 1
H79 H 0.4836 0.3276 0.2572 0.043 Uiso 1 1 calc R U . D 1
C80 C 0.5021(3) 0.2192(5) 0.2500(5) 0.041(2) Uani 1 1 d . . . D 1
H80A H 0.5206 0.1869 0.2751 0.062 Uiso 1 1 calc R U . D 1
H80B H 0.5106 0.2297 0.2059 0.062 Uiso 1 1 calc R U . D 1
H80C H 0.4774 0.1942 0.2446 0.062 Uiso 1 1 calc R U . D 1
C81 C 0.5375(3) 0.3261(6) 0.3052(7) 0.062(3) Uani 1 1 d . . . D 1
H81A H 0.5349 0.3737 0.3281 0.093 Uiso 1 1 calc R U . D 1
H81B H 0.5499 0.3344 0.2641 0.093 Uiso 1 1 calc R U . D 1
H81C H 0.5530 0.2921 0.3345 0.093 Uiso 1 1 calc R U . D 1
C82 C 0.30746(19) 0.0566(4) 0.2479(3) 0.0171(13) Uani 1 1 d . . . D 1
C83 C 0.2506(2) -0.0019(4) 0.2401(3) 0.0202(14) Uani 1 1 d . . . D 1
H83 H 0.2281 -0.0256 0.2215 0.024 Uiso 1 1 calc R U . D 1
C84 C 0.2605(2) 0.0118(4) 0.3055(4) 0.0220(14) Uani 1 1 d . . . D 1
H84 H 0.2462 -0.0003 0.3417 0.026 Uiso 1 1 calc R U . D 1
C85 C 0.2836(2) 0.0147(4) 0.1351(3) 0.0189(13) Uani 1 1 d . . . D 1
C86 C 0.3020(2) -0.0497(4) 0.1159(4) 0.0238(15) Uani 1 1 d . . . D 1
C87 C 0.3077(3) -0.0558(5) 0.0481(4) 0.0346(19) Uani 1 1 d . . . D 1
H87 H 0.3201 -0.0985 0.0328 0.042 Uiso 1 1 calc R U . D 1
C88 C 0.2955(3) -0.0016(5) 0.0036(4) 0.039(2) Uani 1 1 d . . . D 1
H88 H 0.3007 -0.0063 -0.0418 0.047 Uiso 1 1 calc R U . D 1
C89 C 0.2759(3) 0.0600(5) 0.0231(4) 0.0341(19) Uani 1 1 d . . . D 1
H89 H 0.2669 0.0960 -0.0092 0.041 Uiso 1 1 calc R U . D 1
C90 C 0.2692(2) 0.0697(4) 0.0899(3) 0.0214(14) Uani 1 1 d . . . D 1
C91 C 0.3124(3) -0.1127(5) 0.1645(4) 0.036(2) Uani 1 1 d . . . D 1
H91 H 0.3192 -0.0906 0.2097 0.043 Uiso 1 1 calc R U . D 1
C92 C 0.3463(3) -0.1591(5) 0.1456(6) 0.050(3) Uani 1 1 d . . . D 1
H92A H 0.3387 -0.1891 0.1059 0.074 Uiso 1 1 calc R U . D 1
H92B H 0.3549 -0.1921 0.1829 0.074 Uiso 1 1 calc R U . D 1
H92C H 0.3671 -0.1258 0.1361 0.074 Uiso 1 1 calc R U . D 1
C93 C 0.2784(4) -0.1637(6) 0.1689(7) 0.060(3) Uani 1 1 d . . . D 1
H93A H 0.2562 -0.1339 0.1775 0.091 Uiso 1 1 calc R U . D 1
H93B H 0.2839 -0.1994 0.2054 0.091 Uiso 1 1 calc R U . D 1
H93C H 0.2733 -0.1907 0.1267 0.091 Uiso 1 1 calc R U . D 1
C94 C 0.2449(2) 0.1339(4) 0.1105(4) 0.0261(16) Uani 1 1 d . . . D 1
H94 H 0.2526 0.1454 0.1586 0.031 Uiso 1 1 calc R U . D 1
C95 C 0.2502(3) 0.2045(5) 0.0699(4) 0.038(2) Uani 1 1 d . . . D 1
H95A H 0.2773 0.2161 0.0708 0.057 Uiso 1 1 calc R U . D 1
H95B H 0.2370 0.2460 0.0891 0.057 Uiso 1 1 calc R U . D 1
H95C H 0.2398 0.1965 0.0235 0.057 Uiso 1 1 calc R U . D 1
C96 C 0.2032(3) 0.1117(5) 0.1043(5) 0.0363(19) Uani 1 1 d . . . D 1
H96A H 0.1947 0.1023 0.0573 0.054 Uiso 1 1 calc R U . D 1
H96B H 0.1881 0.1521 0.1212 0.054 Uiso 1 1 calc R U . D 1
H96C H 0.1999 0.0665 0.1304 0.054 Uiso 1 1 calc R U . D 1
C97 C 0.3184(2) 0.0607(4) 0.3731(3) 0.0239(10) Uani 1 1 d . . . D 1
C98 C 0.3444(3) 0.0058(7) 0.3955(5) 0.052(3) Uani 1 1 d . . . D 1
C99 C 0.3672(4) 0.0238(10) 0.4540(6) 0.083(6) Uani 1 1 d . . . D 1
H99 H 0.3858 -0.0110 0.4715 0.099 Uiso 1 1 calc R U . D 1
C100 C 0.3636(5) 0.0900(11) 0.4867(6) 0.100(6) Uani 1 1 d . . . D 1
H100 H 0.3808 0.1020 0.5243 0.119 Uiso 1 1 calc R U . D 1
C101 C 0.3350(5) 0.1396(11) 0.4654(6) 0.100(6) Uani 1 1 d . . . D 1
H101 H 0.3315 0.1832 0.4910 0.119 Uiso 1 1 calc R U . D 1
C102 C 0.3114(3) 0.1273(6) 0.4080(4) 0.050(3) Uani 1 1 d . . . D 1
C103 C 0.3461(3) -0.0691(7) 0.3630(6) 0.057(3) Uani 1 1 d . . . D 1
H103 H 0.3308 -0.0668 0.3187 0.068 Uiso 1 1 calc R U . D 1
C104 C 0.3864(4) -0.0934(11) 0.3511(10) 0.109(7) Uani 1 1 d . . . D 1
H10A H 0.4021 -0.0950 0.3939 0.164 Uiso 1 1 calc R U . D 1
H10B H 0.3973 -0.0578 0.3212 0.164 Uiso 1 1 calc R U . D 1
H10C H 0.3857 -0.1430 0.3307 0.164 Uiso 1 1 calc R U . D 1
C105 C 0.3285(5) -0.1270(9) 0.4053(11) 0.099(6) Uani 1 1 d . . . D 1
H10D H 0.3442 -0.1328 0.4478 0.148 Uiso 1 1 calc R U . D 1
H10E H 0.3270 -0.1748 0.3815 0.148 Uiso 1 1 calc R U . D 1
H10F H 0.3029 -0.1111 0.4140 0.148 Uiso 1 1 calc R U . D 1
C106 C 0.2802(4) 0.1796(6) 0.3862(5) 0.056(3) Uani 1 1 d . . . D 1
H106 H 0.2731 0.1716 0.3374 0.067 Uiso 1 1 calc R U . D 1
C107 C 0.2911(5) 0.2623(7) 0.3970(7) 0.095(6) Uani 1 1 d . . . D 1
H10G H 0.2965 0.2720 0.4449 0.143 Uiso 1 1 calc R U . D 1
H10H H 0.2699 0.2938 0.3791 0.143 Uiso 1 1 calc R U . D 1
H10I H 0.3136 0.2735 0.3739 0.143 Uiso 1 1 calc R U . D 1
C108 C 0.2451(4) 0.1626(7) 0.4240(7) 0.070(4) Uani 1 1 d . . . D 1
H10J H 0.2366 0.1115 0.4142 0.105 Uiso 1 1 calc R U . D 1
H10K H 0.2247 0.1974 0.4096 0.105 Uiso 1 1 calc R U . D 1
H10L H 0.2518 0.1680 0.4722 0.105 Uiso 1 1 calc R U . D 1


_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
O1S C4S 1.420(14) . ?
O1S C1S 1.493(16) . ?
C1S C2S 1.422(16) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.447(15) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.520(15) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C4T 1.368(18) . ?
O1T C1T 1.525(19) . ?
C1T C2T 1.41(2) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.41(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.57(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
Bi1 C1 2.418(6) . ?
Bi1 Br2 2.6189(7) . ?
Bi1 Br1 2.7916(7) . ?
Bi1 Br3 2.8496(7) . ?
Bi1 Br6 3.2548(8) . ?
Bi1 Br5 3.3890(7) . ?
Bi2 C28 2.400(7) . ?
Bi2 Br5 2.6056(7) . ?
Bi2 Br4 2.7587(9) . ?
Bi2 Br6 2.8551(8) . ?
Bi2 Br3 3.2868(7) . ?
N1 C1 1.360(8) . ?
N1 C2 1.388(8) . ?
N1 C4 1.444(8) . ?
N2 C1 1.351(8) . ?
N2 C3 1.385(8) . ?
N2 C16 1.467(7) . ?
N3 C28 1.359(9) . ?
N3 C29 1.397(9) . ?
N3 C31 1.451(10) . ?
N4 C28 1.351(9) . ?
N4 C30 1.388(10) . ?
N4 C43 1.448(10) . ?
C2 C3 1.354(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.395(10) . ?
C4 C5 1.402(10) . ?
C5 C6 1.401(10) . ?
C5 C10 1.520(11) . ?
C6 C7 1.379(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(10) . ?
C8 H8 0.9500 . ?
C9 C13 1.531(11) . ?
C10 C11 1.515(11) . ?
C10 C12 1.520(13) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.519(12) . ?
C13 C14 1.527(12) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.385(10) . ?
C16 C17 1.399(9) . ?
C17 C18 1.403(10) . ?
C17 C22 1.522(10) . ?
C18 C19 1.370(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(9) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(10) . ?
C22 C24 1.524(13) . ?
C22 C23 1.528(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.509(13) . ?
C25 C26 1.533(13) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.332(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.391(13) . ?
C31 C32 1.400(11) . ?
C32 C33 1.413(13) . ?
C32 C37 1.505(15) . ?
C33 C34 1.386(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(12) . ?
C35 H35 0.9500 . ?
C36 C40 1.521(12) . ?
C37 C38 1.520(14) . ?
C37 C39 1.529(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(12) . ?
C40 C42 1.534(13) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.407(10) . ?
C43 C44 1.421(11) . ?
C44 C45 1.387(14) . ?
C44 C49 1.521(13) . ?
C45 C46 1.392(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(11) . ?
C47 H47 0.9500 . ?
C48 C52 1.513(11) . ?
C49 C50 1.511(18) . ?
C49 C51 1.523(18) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.538(11) . ?
C52 C54 1.539(13) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Bi3 C55 2.426(6) . ?
Bi3 Br8 2.5782(8) . ?
Bi3 Br7 2.7764(8) . ?
Bi3 Br9 2.8982(8) . ?
Bi3 Br12 3.1148(8) . ?
Bi3 Br11 3.6020(8) . ?
Bi4 C82 2.378(6) . ?
Bi4 Br11 2.5909(7) . ?
Bi4 Br10 2.7244(9) . ?
Bi4 Br12 2.9301(8) . ?
N5 C55 1.367(8) . ?
N5 C56 1.377(9) . ?
N5 C58 1.458(9) . ?
N6 C55 1.354(8) . ?
N6 C57 1.388(9) . ?
N6 C70 1.453(9) . ?
N7 C82 1.356(8) . ?
N7 C83 1.381(8) . ?
N7 C85 1.453(8) . ?
N8 C82 1.364(8) . ?
N8 C84 1.380(9) . ?
N8 C97 1.466(8) . ?
C56 C57 1.338(11) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.394(10) . ?
C58 C59 1.397(10) . ?
C59 C60 1.389(11) . ?
C59 C64 1.504(11) . ?
C60 C61 1.392(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.367(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(11) . ?
C62 H62 0.9500 . ?
C63 C67 1.514(12) . ?
C64 C66 1.516(13) . ?
C64 C65 1.528(13) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.516(18) . ?
C67 C68 1.530(13) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.400(10) . ?
C70 C75 1.413(10) . ?
C71 C72 1.399(11) . ?
C71 C76 1.518(11) . ?
C72 C73 1.377(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(11) . ?
C74 H74 0.9500 . ?
C75 C79 1.517(12) . ?
C76 C77 1.527(12) . ?
C76 C78 1.540(12) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C81 1.522(14) . ?
C79 C80 1.525(11) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 C84 1.351(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.399(10) . ?
C85 C90 1.405(10) . ?
C86 C87 1.399(10) . ?
C86 C91 1.518(12) . ?
C87 C88 1.364(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.382(13) . ?
C88 H88 0.9500 . ?
C89 C90 1.397(10) . ?
C89 H89 0.9500 . ?
C90 C94 1.517(11) . ?
C91 C93 1.520(14) . ?
C91 C92 1.537(14) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C96 1.523(12) . ?
C94 C95 1.529(10) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.396(14) . ?
C97 C102 1.419(13) . ?
C98 C99 1.402(14) . ?
C98 C103 1.498(18) . ?
C99 C100 1.37(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.39(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.380(15) . ?
C101 H101 0.9500 . ?
C102 C106 1.483(19) . ?
C103 C105 1.513(18) . ?
C103 C104 1.532(17) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C107 1.543(14) . ?
C106 C108 1.546(15) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4S O1S C1S 103.5(15) . . ?
C2S C1S O1S 111.8(18) . . ?
C2S C1S H1S1 109.3 . . ?
O1S C1S H1S1 109.3 . . ?
C2S C1S H1S2 109.3 . . ?
O1S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 107.9 . . ?
C1S C2S C3S 102.3(17) . . ?
C1S C2S H2S1 111.3 . . ?
C3S C2S H2S1 111.3 . . ?
C1S C2S H2S2 111.3 . . ?
C3S C2S H2S2 111.3 . . ?
H2S1 C2S H2S2 109.2 . . ?
C2S C3S C4S 105.0(15) . . ?
C2S C3S H3S1 110.8 . . ?
C4S C3S H3S1 110.8 . . ?
C2S C3S H3S2 110.8 . . ?
C4S C3S H3S2 110.8 . . ?
H3S1 C3S H3S2 108.8 . . ?
O1S C4S C3S 105.7(13) . . ?
O1S C4S H4S1 110.6 . . ?
C3S C4S H4S1 110.6 . . ?
O1S C4S H4S2 110.6 . . ?
C3S C4S H4S2 110.6 . . ?
H4S1 C4S H4S2 108.7 . . ?
C4T O1T C1T 93.2(17) . . ?
C2T C1T O1T 99(2) . . ?
C2T C1T H1T1 111.9 . . ?
O1T C1T H1T1 111.9 . . ?
C2T C1T H1T2 111.9 . . ?
O1T C1T H1T2 111.9 . . ?
H1T1 C1T H1T2 109.6 . . ?
C3T C2T C1T 103.2(17) . . ?
C3T C2T H2T1 111.1 . . ?
C1T C2T H2T1 111.1 . . ?
C3T C2T H2T2 111.1 . . ?
C1T C2T H2T2 111.1 . . ?
H2T1 C2T H2T2 109.1 . . ?
C2T C3T C4T 103.3(16) . . ?
C2T C3T H3T1 111.1 . . ?
C4T C3T H3T1 111.1 . . ?
C2T C3T H3T2 111.1 . . ?
C4T C3T H3T2 111.1 . . ?
H3T1 C3T H3T2 109.1 . . ?
O1T C4T C3T 97.6(15) . . ?
O1T C4T H4T1 112.2 . . ?
C3T C4T H4T1 112.2 . . ?
O1T C4T H4T2 112.2 . . ?
C3T C4T H4T2 112.2 . . ?
H4T1 C4T H4T2 109.8 . . ?
C1 Bi1 Br2 96.43(14) . . ?
C1 Bi1 Br1 86.19(14) . . ?
Br2 Bi1 Br1 90.79(2) . . ?
C1 Bi1 Br3 92.55(14) . . ?
Br2 Bi1 Br3 90.89(3) . . ?
Br1 Bi1 Br3 178.01(2) . . ?
C1 Bi1 Br6 172.57(14) . . ?
Br2 Bi1 Br6 86.42(2) . . ?
Br1 Bi1 Br6 100.66(2) . . ?
Br3 Bi1 Br6 80.53(2) . . ?
C1 Bi1 Br5 106.04(14) . . ?
Br2 Bi1 Br5 154.39(2) . . ?
Br1 Bi1 Br5 102.62(2) . . ?
Br3 Bi1 Br5 76.24(2) . . ?
Br6 Bi1 Br5 69.842(18) . . ?
C28 Bi2 Br5 92.32(17) . . ?
C28 Bi2 Br4 99.13(16) . . ?
Br5 Bi2 Br4 89.09(3) . . ?
C28 Bi2 Br6 84.73(16) . . ?
Br5 Bi2 Br6 88.21(2) . . ?
Br4 Bi2 Br6 175.38(3) . . ?
C28 Bi2 Br3 163.50(17) . . ?
Br5 Bi2 Br3 81.33(2) . . ?
Br4 Bi2 Br3 95.99(3) . . ?
Br6 Bi2 Br3 79.90(2) . . ?
Bi1 Br3 Bi2 84.401(18) . . ?
Bi2 Br5 Bi1 86.173(19) . . ?
Bi2 Br6 Bi1 84.907(19) . . ?
C1 N1 C2 110.5(5) . . ?
C1 N1 C4 129.1(5) . . ?
C2 N1 C4 120.1(5) . . ?
C1 N2 C3 111.3(5) . . ?
C1 N2 C16 127.5(5) . . ?
C3 N2 C16 120.9(5) . . ?
C28 N3 C29 110.0(6) . . ?
C28 N3 C31 128.6(6) . . ?
C29 N3 C31 121.4(6) . . ?
C28 N4 C30 110.9(6) . . ?
C28 N4 C43 124.2(6) . . ?
C30 N4 C43 124.5(6) . . ?
N2 C1 N1 104.9(5) . . ?
N2 C1 Bi1 123.0(4) . . ?
N1 C1 Bi1 131.5(4) . . ?
C3 C2 N1 106.9(6) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.4(6) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C9 C4 C5 123.2(6) . . ?
C9 C4 N1 120.1(6) . . ?
C5 C4 N1 116.6(6) . . ?
C6 C5 C4 116.9(7) . . ?
C6 C5 C10 120.1(7) . . ?
C4 C5 C10 123.0(6) . . ?
C7 C6 C5 120.4(8) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.5(7) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 122.3(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 116.7(7) . . ?
C8 C9 C13 121.0(7) . . ?
C4 C9 C13 122.3(6) . . ?
C11 C10 C5 112.4(7) . . ?
C11 C10 C12 110.1(8) . . ?
C5 C10 C12 111.4(7) . . ?
C11 C10 H10 107.6 . . ?
C5 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 110.6(8) . . ?
C15 C13 C9 110.5(7) . . ?
C14 C13 C9 110.9(8) . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C9 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.3(6) . . ?
C21 C16 N2 118.3(6) . . ?
C17 C16 N2 117.2(6) . . ?
C16 C17 C18 116.3(7) . . ?
C16 C17 C22 123.6(6) . . ?
C18 C17 C22 120.1(6) . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 120.3(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 116.8(6) . . ?
C16 C21 C25 123.9(6) . . ?
C20 C21 C25 119.2(6) . . ?
C17 C22 C24 111.1(7) . . ?
C17 C22 C23 112.0(6) . . ?
C24 C22 C23 109.3(7) . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C21 112.1(7) . . ?
C27 C25 C26 110.2(8) . . ?
C21 C25 C26 111.6(7) . . ?
C27 C25 H25 107.6 . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 105.0(6) . . ?
N4 C28 Bi2 118.5(5) . . ?
N3 C28 Bi2 135.1(5) . . ?
C30 C29 N3 107.3(7) . . ?
C30 C29 H29 126.4 . . ?
N3 C29 H29 126.4 . . ?
C29 C30 N4 106.9(6) . . ?
C29 C30 H30 126.6 . . ?
N4 C30 H30 126.6 . . ?
C36 C31 C32 123.1(8) . . ?
C36 C31 N3 118.4(7) . . ?
C32 C31 N3 118.3(8) . . ?
C31 C32 C33 116.2(9) . . ?
C31 C32 C37 122.7(8) . . ?
C33 C32 C37 121.1(8) . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 119.1(9) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 122.0(11) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 117.7(8) . . ?
C35 C36 C40 118.6(9) . . ?
C31 C36 C40 123.8(7) . . ?
C32 C37 C38 114.2(11) . . ?
C32 C37 C39 111.2(8) . . ?
C38 C37 C39 110.7(10) . . ?
C32 C37 H37 106.8 . . ?
C38 C37 H37 106.8 . . ?
C39 C37 H37 106.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 110.7(7) . . ?
C36 C40 C42 110.8(7) . . ?
C41 C40 C42 110.1(8) . . ?
C36 C40 H40 108.4 . . ?
C41 C40 H40 108.4 . . ?
C42 C40 H40 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 122.1(8) . . ?
C48 C43 N4 120.1(7) . . ?
C44 C43 N4 117.7(7) . . ?
C45 C44 C43 116.8(8) . . ?
C45 C44 C49 122.0(9) . . ?
C43 C44 C49 121.0(9) . . ?
C44 C45 C46 121.7(9) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 119.5(9) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 122.3(8) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C43 117.4(8) . . ?
C47 C48 C52 119.7(7) . . ?
C43 C48 C52 122.6(7) . . ?
C50 C49 C44 113.4(11) . . ?
C50 C49 C51 109.2(10) . . ?
C44 C49 C51 111.0(9) . . ?
C50 C49 H49 107.7 . . ?
C44 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 114.0(6) . . ?
C48 C52 C54 108.8(8) . . ?
C53 C52 C54 109.0(7) . . ?
C48 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 Bi3 Br8 93.86(15) . . ?
C55 Bi3 Br7 84.30(15) . . ?
Br8 Bi3 Br7 89.56(3) . . ?
C55 Bi3 Br9 97.50(15) . . ?
Br8 Bi3 Br9 85.24(3) . . ?
Br7 Bi3 Br9 174.59(2) . . ?
C55 Bi3 Br12 176.11(15) . . ?
Br8 Bi3 Br12 84.64(3) . . ?
Br7 Bi3 Br12 92.09(2) . . ?
Br9 Bi3 Br12 85.96(2) . . ?
C55 Bi3 Br11 113.64(15) . . ?
Br8 Bi3 Br11 145.04(2) . . ?
Br7 Bi3 Br11 113.30(2) . . ?
Br9 Bi3 Br11 70.70(2) . . ?
Br12 Bi3 Br11 69.13(2) . . ?
C82 Bi4 Br11 94.59(16) . . ?
C82 Bi4 Br10 95.19(17) . . ?
Br11 Bi4 Br10 91.00(3) . . ?
C82 Bi4 Br12 84.41(17) . . ?
Br11 Bi4 Br12 87.68(3) . . ?
Br10 Bi4 Br12 178.58(3) . . ?
Bi4 Br11 Bi3 82.83(2) . . ?
Bi4 Br12 Bi3 87.08(2) . . ?
C55 N5 C56 109.7(6) . . ?
C55 N5 C58 127.7(6) . . ?
C56 N5 C58 121.8(6) . . ?
C55 N6 C57 110.2(6) . . ?
C55 N6 C70 125.0(5) . . ?
C57 N6 C70 124.4(6) . . ?
C82 N7 C83 111.4(5) . . ?
C82 N7 C85 122.5(5) . . ?
C83 N7 C85 125.7(6) . . ?
C82 N8 C84 110.7(5) . . ?
C82 N8 C97 125.0(6) . . ?
C84 N8 C97 123.7(6) . . ?
N6 C55 N5 105.3(5) . . ?
N6 C55 Bi3 118.2(4) . . ?
N5 C55 Bi3 135.0(5) . . ?
C57 C56 N5 107.9(6) . . ?
C57 C56 H56 126.0 . . ?
N5 C56 H56 126.0 . . ?
C56 C57 N6 106.8(6) . . ?
C56 C57 H57 126.6 . . ?
N6 C57 H57 126.6 . . ?
C63 C58 C59 123.1(7) . . ?
C63 C58 N5 117.1(6) . . ?
C59 C58 N5 119.6(6) . . ?
C60 C59 C58 116.4(7) . . ?
C60 C59 C64 120.2(7) . . ?
C58 C59 C64 123.4(7) . . ?
C59 C60 C61 122.0(8) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C62 C61 C60 119.6(8) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 121.2(8) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 117.6(7) . . ?
C58 C63 C67 123.2(7) . . ?
C62 C63 C67 119.2(8) . . ?
C59 C64 C66 111.5(7) . . ?
C59 C64 C65 112.3(8) . . ?
C66 C64 C65 110.4(8) . . ?
C59 C64 H64 107.5 . . ?
C66 C64 H64 107.5 . . ?
C65 C64 H64 107.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 110.1(8) . . ?
C63 C67 C68 112.5(9) . . ?
C69 C67 C68 110.6(10) . . ?
C63 C67 H67 107.8 . . ?
C69 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 123.5(7) . . ?
C71 C70 N6 119.1(6) . . ?
C75 C70 N6 117.4(7) . . ?
C72 C71 C70 116.6(7) . . ?
C72 C71 C76 119.5(7) . . ?
C70 C71 C76 123.7(7) . . ?
C73 C72 C71 121.3(9) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 120.7(8) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 121.3(8) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C70 116.5(7) . . ?
C74 C75 C79 120.2(7) . . ?
C70 C75 C79 123.3(7) . . ?
C71 C76 C77 113.7(8) . . ?
C71 C76 C78 109.0(7) . . ?
C77 C76 C78 108.4(7) . . ?
C71 C76 H76 108.6 . . ?
C77 C76 H76 108.6 . . ?
C78 C76 H76 108.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 C81 110.9(8) . . ?
C75 C79 C80 112.7(7) . . ?
C81 C79 C80 110.0(8) . . ?
C75 C79 H79 107.6 . . ?
C81 C79 H79 107.6 . . ?
C80 C79 H79 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N7 C82 N8 104.3(5) . . ?
N7 C82 Bi4 118.6(4) . . ?
N8 C82 Bi4 136.0(5) . . ?
C84 C83 N7 106.4(6) . . ?
C84 C83 H83 126.8 . . ?
N7 C83 H83 126.8 . . ?
C83 C84 N8 107.2(6) . . ?
C83 C84 H84 126.4 . . ?
N8 C84 H84 126.4 . . ?
C86 C85 C90 123.6(6) . . ?
C86 C85 N7 117.9(6) . . ?
C90 C85 N7 118.5(6) . . ?
C85 C86 C87 116.4(7) . . ?
C85 C86 C91 122.0(6) . . ?
C87 C86 C91 121.4(7) . . ?
C88 C87 C86 121.2(8) . . ?
C88 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
C87 C88 C89 121.4(7) . . ?
C87 C88 H88 119.3 . . ?
C89 C88 H88 119.3 . . ?
C88 C89 C90 120.4(8) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C89 C90 C85 116.7(7) . . ?
C89 C90 C94 120.5(7) . . ?
C85 C90 C94 122.6(6) . . ?
C86 C91 C93 109.9(9) . . ?
C86 C91 C92 113.2(8) . . ?
C93 C91 C92 109.2(8) . . ?
C86 C91 H91 108.2 . . ?
C93 C91 H91 108.2 . . ?
C92 C91 H91 108.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C96 110.4(6) . . ?
C90 C94 C95 112.5(7) . . ?
C96 C94 C95 109.8(7) . . ?
C90 C94 H94 108.0 . . ?
C96 C94 H94 108.0 . . ?
C95 C94 H94 108.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 125.2(8) . . ?
C98 C97 N8 117.1(8) . . ?
C102 C97 N8 117.7(8) . . ?
C97 C98 C99 114.8(13) . . ?
C97 C98 C103 123.1(8) . . ?
C99 C98 C103 122.0(12) . . ?
C100 C99 C98 122.1(15) . . ?
C100 C99 H99 118.9 . . ?
C98 C99 H99 118.9 . . ?
C99 C100 C101 120.4(12) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C102 C101 C100 121.6(17) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C101 C102 C97 115.4(14) . . ?
C101 C102 C106 121.5(13) . . ?
C97 C102 C106 123.1(8) . . ?
C98 C103 C105 109.7(11) . . ?
C98 C103 C104 113.5(13) . . ?
C105 C103 C104 109.2(11) . . ?
C98 C103 H103 108.1 . . ?
C105 C103 H103 108.1 . . ?
C104 C103 H103 108.1 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C107 113.5(12) . . ?
C102 C106 C108 109.9(10) . . ?
C107 C106 C108 108.8(9) . . ?
C102 C106 H106 108.2 . . ?
C107 C106 H106 108.2 . . ?
C108 C106 H106 108.2 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?

_refine_diff_density_max         2.442
_refine_diff_density_min         -4.118
_refine_diff_density_rms         0.238

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1560219'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [(aIPr)2SbBr2]Br*0.5THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C54 H72 Br3 N4 Sb, 0.5(C4 H8 O)'
_chemical_formula_sum            'C56 H76 Br3 N4 O0.50 Sb'
_chemical_formula_weight         1174.68

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'
O O 0.0492 0.0322 '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'
Sb Sb -0.0562 5.8946 '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                   14.8865(2)
_cell_length_b                   18.9920(2)
_cell_length_c                   20.8333(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.6100(10)
_cell_angle_gamma                90
_cell_volume                     5823.70(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43158
_cell_measurement_theta_min      3.7320
_cell_measurement_theta_max      76.3330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.445
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            79376
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         76.380
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12155
_reflns_number_gt                11696
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0569P)²+8.1368P] 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         12155
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.12447(2) 0.67079(2) 0.00685(2) 0.02781(6) Uani 1 1 d . . . . .
Br1 Br 0.00087(2) 0.76309(3) -0.05434(2) 0.05379(12) Uani 1 1 d . . . . .
Br2 Br 0.26484(3) 0.60187(2) 0.08134(2) 0.05032(10) Uani 1 1 d . . . . .
Br3 Br 0.46602(3) 0.83066(2) 0.82997(2) 0.05161(11) Uani 1 1 d . . . . .
N1 N 0.29799(14) 0.84975(11) -0.01771(10) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.29364(14) 0.73950(11) -0.04359(10) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.11805(14) 0.75978(11) 0.19722(10) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.02623(13) 0.69886(11) 0.12854(9) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.33805(17) 0.79994(13) -0.04835(12) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.3894 0.8063 -0.0699 0.028 Uiso 1 1 calc R U . . .
C2 C 0.22522(17) 0.82018(13) 0.00663(12) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.1844 0.8443 0.0300 0.028 Uiso 1 1 calc R U . . .
C3 C 0.22229(16) 0.75088(13) -0.00861(11) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.32995(18) 0.92142(14) -0.00717(14) 0.0282(5) Uani 1 1 d . . . . .
C5 C 0.3173(2) 0.96834(15) -0.05919(16) 0.0355(6) Uani 1 1 d . . . . .
C6 C 0.3489(3) 1.03714(17) -0.0455(2) 0.0518(9) Uani 1 1 d . . . . .
H6 H 0.3419 1.0713 -0.0793 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3897(3) 1.05621(19) 0.0153(3) 0.0614(12) Uani 1 1 d . . . . .
H7 H 0.4102 1.1032 0.0230 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4013(3) 1.0085(2) 0.0653(2) 0.0557(10) Uani 1 1 d . . . . .
H8 H 0.4299 1.0227 0.1071 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3713(2) 0.93897(18) 0.05509(16) 0.0396(7) Uani 1 1 d . . . . .
C10 C 0.2694(2) 0.94650(18) -0.12566(17) 0.0423(7) Uani 1 1 d . . . . .
H10 H 0.2868 0.8965 -0.1326 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2970(4) 0.9897(3) -0.1815(2) 0.0673(12) Uani 1 1 d . . . . .
H11A H 0.2765 1.0384 -0.1783 0.101 Uiso 1 1 calc R U . . .
H11B H 0.2688 0.9695 -0.2230 0.101 Uiso 1 1 calc R U . . .
H11C H 0.3632 0.9887 -0.1791 0.101 Uiso 1 1 calc R U . . .
C12 C 0.1662(3) 0.9482(3) -0.1282(2) 0.0704(13) Uani 1 1 d . . . . .
H12A H 0.1489 0.9177 -0.0942 0.106 Uiso 1 1 calc R U . . .
H12B H 0.1369 0.9316 -0.1707 0.106 Uiso 1 1 calc R U . . .
H12C H 0.1467 0.9966 -0.1213 0.106 Uiso 1 1 calc R U . . .
C13 C 0.3840(3) 0.8860(2) 0.11030(16) 0.0542(10) Uani 1 1 d . . . . .
H13 H 0.3614 0.8395 0.0921 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4835(4) 0.8773(5) 0.1378(3) 0.127(4) Uani 1 1 d . . . . .
H14A H 0.5156 0.8558 0.1050 0.191 Uiso 1 1 calc R U . . .
H14B H 0.4891 0.8470 0.1763 0.191 Uiso 1 1 calc R U . . .
H14C H 0.5100 0.9235 0.1500 0.191 Uiso 1 1 calc R U . . .
C15 C 0.3245(5) 0.9077(3) 0.1617(2) 0.097(2) Uani 1 1 d . . . . .
H15A H 0.3363 0.9571 0.1737 0.146 Uiso 1 1 calc R U . . .
H15B H 0.3392 0.8779 0.2002 0.146 Uiso 1 1 calc R U . . .
H15C H 0.2602 0.9019 0.1437 0.146 Uiso 1 1 calc R U . . .
C16 C 0.3148(2) 0.67355(14) -0.07248(15) 0.0318(6) Uani 1 1 d . . . . .
C17 C 0.2533(2) 0.64947(18) -0.12522(15) 0.0405(7) Uani 1 1 d . . . . .
C18 C 0.2713(3) 0.5818(2) -0.1482(2) 0.0613(12) Uani 1 1 d . . . . .
H18 H 0.2308 0.5618 -0.1830 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3465(4) 0.5443(2) -0.1211(3) 0.0726(15) Uani 1 1 d . . . . .
H19 H 0.3564 0.4985 -0.1370 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4071(3) 0.5715(2) -0.0718(3) 0.0634(12) Uani 1 1 d . . . . .
H20 H 0.4597 0.5450 -0.0553 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3936(2) 0.63726(17) -0.04529(19) 0.0441(8) Uani 1 1 d . . . . .
C22 C 0.1781(3) 0.6955(2) -0.15908(14) 0.0469(9) Uani 1 1 d . . . . .
H22 H 0.1621 0.7304 -0.1267 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2131(4) 0.7367(3) -0.2135(2) 0.0727(14) Uani 1 1 d . . . . .
H23A H 0.2679 0.7630 -0.1956 0.109 Uiso 1 1 calc R U . . .
H23B H 0.1662 0.7697 -0.2331 0.109 Uiso 1 1 calc R U . . .
H23C H 0.2277 0.7039 -0.2468 0.109 Uiso 1 1 calc R U . . .
C24 C 0.0917(3) 0.6554(3) -0.1856(2) 0.0735(15) Uani 1 1 d . . . . .
H24A H 0.1034 0.6251 -0.2215 0.110 Uiso 1 1 calc R U . . .
H24B H 0.0434 0.6890 -0.2013 0.110 Uiso 1 1 calc R U . . .
H24C H 0.0728 0.6264 -0.1510 0.110 Uiso 1 1 calc R U . . .
C25 C 0.4624(3) 0.66778(19) 0.0084(2) 0.0515(9) Uani 1 1 d . . . . .
H25 H 0.4307 0.7038 0.0319 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5383(3) 0.7054(3) -0.0211(3) 0.0691(13) Uani 1 1 d . . . . .
H26A H 0.5745 0.6706 -0.0407 0.104 Uiso 1 1 calc R U . . .
H26B H 0.5775 0.7311 0.0130 0.104 Uiso 1 1 calc R U . . .
H26C H 0.5111 0.7386 -0.0545 0.104 Uiso 1 1 calc R U . . .
C27 C 0.5052(3) 0.6137(3) 0.0583(3) 0.0759(14) Uani 1 1 d . . . . .
H27A H 0.4571 0.5883 0.0760 0.114 Uiso 1 1 calc R U . . .
H27B H 0.5443 0.6378 0.0935 0.114 Uiso 1 1 calc R U . . .
H27C H 0.5415 0.5802 0.0372 0.114 Uiso 1 1 calc R U . . .
C28 C 0.03968(16) 0.72454(13) 0.18894(12) 0.0225(5) Uani 1 1 d . . . . .
H28 H 0.0003 0.7187 0.2205 0.027 Uiso 1 1 calc R U . . .
C29 C 0.15632(17) 0.75497(14) 0.14095(12) 0.0244(5) Uani 1 1 d . . . . .
H29 H 0.2126 0.7750 0.1340 0.029 Uiso 1 1 calc R U . . .
C30 C 0.09934(16) 0.71660(13) 0.09728(11) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.16101(18) 0.79230(15) 0.25668(12) 0.0260(5) Uani 1 1 d . . . . .
C32 C 0.1334(2) 0.85955(16) 0.27211(13) 0.0331(6) Uani 1 1 d . . . . .
C33 C 0.1772(3) 0.88914(19) 0.32942(15) 0.0455(8) Uani 1 1 d . . . . .
H33 H 0.1596 0.9345 0.3422 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2453(3) 0.8538(2) 0.36777(15) 0.0507(9) Uani 1 1 d . . . . .
H34 H 0.2745 0.8750 0.4066 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2719(3) 0.7879(2) 0.35068(16) 0.0494(9) Uani 1 1 d . . . . .
H35 H 0.3198 0.7645 0.3778 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2300(2) 0.75452(17) 0.29423(14) 0.0368(6) Uani 1 1 d . . . . .
C37 C 0.0569(2) 0.89874(18) 0.23050(17) 0.0433(7) Uani 1 1 d . . . . .
H37 H 0.0424 0.8733 0.1882 0.052 Uiso 1 1 calc R U . . .
C38 C -0.0280(3) 0.8983(3) 0.2635(3) 0.0780(14) Uani 1 1 d . . . . .
H38A H -0.0419 0.8499 0.2750 0.117 Uiso 1 1 calc R U . . .
H38B H -0.0794 0.9176 0.2338 0.117 Uiso 1 1 calc R U . . .
H38C H -0.0174 0.9271 0.3030 0.117 Uiso 1 1 calc R U . . .
C39 C 0.0835(4) 0.9737(2) 0.2163(3) 0.0751(13) Uani 1 1 d . . . . .
H39A H 0.0997 0.9993 0.2572 0.113 Uiso 1 1 calc R U . . .
H39B H 0.0322 0.9972 0.1898 0.113 Uiso 1 1 calc R U . . .
H39C H 0.1357 0.9729 0.1927 0.113 Uiso 1 1 calc R U . . .
C40 C 0.2594(3) 0.68165(19) 0.27669(19) 0.0485(8) Uani 1 1 d . . . . .
H40 H 0.2197 0.6671 0.2358 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2446(4) 0.6287(2) 0.3299(3) 0.0737(13) Uani 1 1 d . . . . .
H41A H 0.2896 0.6370 0.3685 0.111 Uiso 1 1 calc R U . . .
H41B H 0.2515 0.5807 0.3141 0.111 Uiso 1 1 calc R U . . .
H41C H 0.1833 0.6346 0.3410 0.111 Uiso 1 1 calc R U . . .
C42 C 0.3566(3) 0.6810(3) 0.2637(3) 0.0724(13) Uani 1 1 d . . . . .
H42A H 0.3636 0.7151 0.2295 0.109 Uiso 1 1 calc R U . . .
H42B H 0.3720 0.6338 0.2498 0.109 Uiso 1 1 calc R U . . .
H42C H 0.3973 0.6937 0.3035 0.109 Uiso 1 1 calc R U . . .
C43 C -0.05250(17) 0.65729(14) 0.10150(12) 0.0231(5) Uani 1 1 d . . . . .
C44 C -0.13276(17) 0.69282(15) 0.07680(12) 0.0270(5) Uani 1 1 d . . . . .
C45 C -0.2058(2) 0.65068(18) 0.05037(15) 0.0369(6) Uani 1 1 d . . . . .
H45 H -0.2616 0.6723 0.0326 0.044 Uiso 1 1 calc R U . . .
C46 C -0.1989(2) 0.57809(19) 0.04948(16) 0.0416(7) Uani 1 1 d . . . . .
H46 H -0.2495 0.5506 0.0308 0.050 Uiso 1 1 calc R U . . .
C47 C -0.1195(2) 0.54543(17) 0.07535(15) 0.0393(7) Uani 1 1 d . . . . .
H47 H -0.1161 0.4955 0.0748 0.047 Uiso 1 1 calc R U . . .
C48 C -0.04342(19) 0.58420(15) 0.10242(13) 0.0286(5) Uani 1 1 d . . . . .
C49 C -0.14294(19) 0.77160(16) 0.08176(14) 0.0329(6) Uani 1 1 d . . . . .
H49 H -0.0809 0.7929 0.0868 0.040 Uiso 1 1 calc R U . . .
C50 C -0.1847(3) 0.7891(2) 0.14268(19) 0.0584(10) Uani 1 1 d . . . . .
H50A H -0.2462 0.7695 0.1385 0.088 Uiso 1 1 calc R U . . .
H50B H -0.1875 0.8403 0.1478 0.088 Uiso 1 1 calc R U . . .
H50C H -0.1473 0.7687 0.1808 0.088 Uiso 1 1 calc R U . . .
C51 C -0.1995(2) 0.8049(2) 0.02248(17) 0.0436(7) Uani 1 1 d . . . . .
H51A H -0.1736 0.7924 -0.0165 0.065 Uiso 1 1 calc R U . . .
H51B H -0.1994 0.8562 0.0275 0.065 Uiso 1 1 calc R U . . .
H51C H -0.2621 0.7874 0.0184 0.065 Uiso 1 1 calc R U . . .
C52 C 0.0426(2) 0.54786(15) 0.13436(15) 0.0358(6) Uani 1 1 d . . . . .
H52 H 0.0936 0.5824 0.1359 0.043 Uiso 1 1 calc R U . . .
C53 C 0.0335(3) 0.5285(2) 0.20433(17) 0.0582(10) Uani 1 1 d . . . . .
H53A H 0.0244 0.5714 0.2287 0.087 Uiso 1 1 calc R U . . .
H53B H 0.0890 0.5047 0.2246 0.087 Uiso 1 1 calc R U . . .
H53C H -0.0186 0.4970 0.2045 0.087 Uiso 1 1 calc R U . . .
C54 C 0.0673(3) 0.48354(19) 0.0969(2) 0.0503(8) Uani 1 1 d . . . . .
H54A H 0.0203 0.4474 0.0970 0.075 Uiso 1 1 calc R U . . .
H54B H 0.1259 0.4648 0.1175 0.075 Uiso 1 1 calc R U . . .
H54C H 0.0714 0.4970 0.0520 0.075 Uiso 1 1 calc R U . . .
O1S O 0.0978(4) 0.9417(3) 0.0506(3) 0.0540(13) Uani 0.5 1 d . . P A -1
C1S C 0.0044(5) 0.9256(5) 0.0397(4) 0.0525(17) Uani 0.5 1 d . . P A -1
H1S1 H -0.0244 0.9385 0.0780 0.063 Uiso 0.5 1 calc R U P A -1
H1S2 H -0.0051 0.8747 0.0311 0.063 Uiso 0.5 1 calc R U P A -1
C2S C -0.0355(9) 0.9685(8) -0.0189(6) 0.064(3) Uani 0.5 1 d . . P A -1
H2S1 H -0.0999 0.9801 -0.0175 0.076 Uiso 0.5 1 calc R U P A -1
H2S2 H -0.0308 0.9430 -0.0597 0.076 Uiso 0.5 1 calc R U P A -1
C3S C 0.0241(10) 1.0352(7) -0.0127(7) 0.068(3) Uani 0.5 1 d . . P A -1
H3S1 H 0.0417 1.0484 -0.0551 0.082 Uiso 0.5 1 calc R U P A -1
H3S2 H -0.0082 1.0753 0.0040 0.082 Uiso 0.5 1 calc R U P A -1
C4S C 0.1071(7) 1.0138(5) 0.0358(5) 0.062(2) Uani 0.5 1 d . . P A -1
H4S1 H 0.1634 1.0213 0.0166 0.075 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.1107 1.0425 0.0757 0.075 Uiso 0.5 1 calc R U P A -1


_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
Sb1 C30 2.158(2) . ?
Sb1 C3 2.163(2) . ?
Sb1 Br1 2.7169(4) . ?
Sb1 Br2 2.7416(4) . ?
N1 C1 1.331(3) . ?
N1 C2 1.382(3) . ?
N1 C4 1.448(3) . ?
N2 C1 1.336(3) . ?
N2 C3 1.392(3) . ?
N2 C16 1.445(3) . ?
N3 C28 1.334(3) . ?
N3 C29 1.381(3) . ?
N3 C31 1.445(3) . ?
N4 C28 1.336(3) . ?
N4 C30 1.391(3) . ?
N4 C43 1.455(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.353(4) . ?
C2 H2 0.9500 . ?
C4 C9 1.391(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.404(5) . ?
C5 C10 1.517(5) . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(5) . ?
C10 C11 1.529(5) . ?
C10 C12 1.529(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.515(7) . ?
C13 C15 1.544(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(5) . ?
C16 C21 1.404(5) . ?
C17 C18 1.411(5) . ?
C17 C22 1.510(6) . ?
C18 C19 1.375(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.515(6) . ?
C22 C24 1.525(5) . ?
C22 C23 1.534(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.531(6) . ?
C25 C26 1.541(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 C30 1.359(3) . ?
C29 H29 0.9500 . ?
C31 C36 1.393(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.518(5) . ?
C33 C34 1.369(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.513(5) . ?
C37 C39 1.518(6) . ?
C37 C38 1.528(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.512(6) . ?
C40 C41 1.536(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.395(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.396(4) . ?
C44 C49 1.509(4) . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.518(4) . ?
C49 C51 1.524(4) . ?
C49 C50 1.531(5) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.524(5) . ?
C52 C53 1.529(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1S C1S 1.409(9) . ?
O1S C4S 1.416(10) . ?
C1S C2S 1.513(13) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.541(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.530(16) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?

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
C30 Sb1 C3 93.16(9) . . ?
C30 Sb1 Br1 87.46(7) . . ?
C3 Sb1 Br1 84.27(7) . . ?
C30 Sb1 Br2 85.15(7) . . ?
C3 Sb1 Br2 86.96(7) . . ?
Br1 Sb1 Br2 168.201(15) . . ?
C1 N1 C2 108.6(2) . . ?
C1 N1 C4 125.5(2) . . ?
C2 N1 C4 125.7(2) . . ?
C1 N2 C3 109.3(2) . . ?
C1 N2 C16 125.0(2) . . ?
C3 N2 C16 125.7(2) . . ?
C28 N3 C29 108.7(2) . . ?
C28 N3 C31 126.3(2) . . ?
C29 N3 C31 124.8(2) . . ?
C28 N4 C30 109.6(2) . . ?
C28 N4 C43 124.1(2) . . ?
C30 N4 C43 126.3(2) . . ?
N1 C1 N2 108.2(2) . . ?
N1 C1 H1 125.9 . . ?
N2 C1 H1 125.9 . . ?
C3 C2 N1 108.0(2) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 105.9(2) . . ?
C2 C3 Sb1 130.38(19) . . ?
N2 C3 Sb1 123.53(17) . . ?
C9 C4 C5 124.2(3) . . ?
C9 C4 N1 117.2(3) . . ?
C5 C4 N1 118.7(3) . . ?
C4 C5 C6 115.8(3) . . ?
C4 C5 C10 121.7(3) . . ?
C6 C5 C10 122.5(3) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 117.0(3) . . ?
C4 C9 C13 122.4(3) . . ?
C8 C9 C13 120.6(3) . . ?
C5 C10 C11 113.9(3) . . ?
C5 C10 C12 110.9(3) . . ?
C11 C10 C12 110.2(3) . . ?
C5 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 111.3(3) . . ?
C14 C13 C15 113.4(5) . . ?
C9 C13 C15 109.2(4) . . ?
C14 C13 H13 107.6 . . ?
C9 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.4(3) . . ?
C17 C16 N2 117.0(3) . . ?
C21 C16 N2 118.6(3) . . ?
C16 C17 C18 115.5(4) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 C22 122.2(3) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 121.3(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 116.2(4) . . ?
C20 C21 C25 120.9(4) . . ?
C16 C21 C25 122.8(3) . . ?
C17 C22 C24 114.0(4) . . ?
C17 C22 C23 109.3(3) . . ?
C24 C22 C23 110.4(3) . . ?
C17 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 114.3(4) . . ?
C21 C25 C26 109.8(4) . . ?
C27 C25 C26 109.1(3) . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 108.0(2) . . ?
N3 C28 H28 126.0 . . ?
N4 C28 H28 126.0 . . ?
C30 C29 N3 108.0(2) . . ?
C30 C29 H29 126.0 . . ?
N3 C29 H29 126.0 . . ?
C29 C30 N4 105.7(2) . . ?
C29 C30 Sb1 128.91(18) . . ?
N4 C30 Sb1 124.14(16) . . ?
C36 C31 C32 124.1(3) . . ?
C36 C31 N3 117.1(3) . . ?
C32 C31 N3 118.8(2) . . ?
C33 C32 C31 116.8(3) . . ?
C33 C32 C37 120.5(3) . . ?
C31 C32 C37 122.6(3) . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 116.0(3) . . ?
C31 C36 C40 123.4(3) . . ?
C35 C36 C40 120.6(3) . . ?
C32 C37 C39 112.1(3) . . ?
C32 C37 C38 109.9(3) . . ?
C39 C37 C38 110.5(4) . . ?
C32 C37 H37 108.1 . . ?
C39 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C36 111.7(3) . . ?
C42 C40 C41 111.6(4) . . ?
C36 C40 C41 110.3(4) . . ?
C42 C40 H40 107.7 . . ?
C36 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.0(2) . . ?
C48 C43 N4 117.7(2) . . ?
C44 C43 N4 118.3(2) . . ?
C45 C44 C43 116.1(3) . . ?
C45 C44 C49 121.0(3) . . ?
C43 C44 C49 122.8(2) . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 116.6(3) . . ?
C43 C48 C52 122.2(2) . . ?
C47 C48 C52 121.1(3) . . ?
C44 C49 C51 113.9(3) . . ?
C44 C49 C50 109.2(3) . . ?
C51 C49 C50 109.7(3) . . ?
C44 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 113.1(3) . . ?
C48 C52 C53 109.8(3) . . ?
C54 C52 C53 111.0(3) . . ?
C48 C52 H52 107.6 . . ?
C54 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1S O1S C4S 107.5(7) . . ?
O1S C1S C2S 105.8(8) . . ?
O1S C1S H1S1 110.6 . . ?
C2S C1S H1S1 110.6 . . ?
O1S C1S H1S2 110.6 . . ?
C2S C1S H1S2 110.6 . . ?
H1S1 C1S H1S2 108.7 . . ?
C1S C2S C3S 103.0(11) . . ?
C1S C2S H2S1 111.2 . . ?
C3S C2S H2S1 111.2 . . ?
C1S C2S H2S2 111.2 . . ?
C3S C2S H2S2 111.2 . . ?
H2S1 C2S H2S2 109.1 . . ?
C4S C3S C2S 103.5(11) . . ?
C4S C3S H3S1 111.1 . . ?
C2S C3S H3S1 111.1 . . ?
C4S C3S H3S2 111.1 . . ?
C2S C3S H3S2 111.1 . . ?
H3S1 C3S H3S2 109.0 . . ?
O1S C4S C3S 107.8(8) . . ?
O1S C4S H4S1 110.1 . . ?
C3S C4S H4S1 110.1 . . ?
O1S C4S H4S2 110.1 . . ?
C3S C4S H4S2 110.1 . . ?
H4S1 C4S H4S2 108.5 . . ?

_refine_diff_density_max         1.754
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1560213'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [BiBr2(IPr)][AlBr4]*0.5CH2Cl2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Bi Br2 N2, Al Br4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.50 H37 Al Bi Br6 Cl N2'
_chemical_formula_weight         1146.46

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'
Al Al 0.2130 0.2455 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2474(3)
_cell_length_b                   17.4318(6)
_cell_length_c                   18.3406(6)
_cell_angle_alpha                77.136(3)
_cell_angle_beta                 79.952(2)
_cell_angle_gamma                82.507(2)
_cell_volume                     3741.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23919
_cell_measurement_theta_min      3.9140
_cell_measurement_theta_max      76.3830

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    17.789
_shelx_estimated_absorpt_T_min   0.125
_shelx_estimated_absorpt_T_max   0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            41661
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.682
_diffrn_reflns_theta_max         76.351
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15503
_reflns_number_gt                14975
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0620P)²+16.7967P] 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         15503
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.32684(2) 0.71560(2) 0.14414(2) 0.01793(6) Uani 1 1 d . . . . .
Br1 Br 0.16614(5) 0.71108(4) 0.25684(3) 0.03382(14) Uani 1 1 d . . . . .
Br2 Br 0.37403(5) 0.56478(3) 0.16474(3) 0.02681(12) Uani 1 1 d . . . . .
N1 N 0.1508(3) 0.7983(2) 0.0357(2) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.1430(3) 0.6757(2) 0.0377(2) 0.0185(8) Uani 1 1 d . . . . .
C1 C 0.1947(4) 0.7251(3) 0.0626(3) 0.0160(9) Uani 1 1 d . . . . .
C2 C 0.0698(4) 0.7953(3) -0.0073(3) 0.0254(11) Uani 1 1 d . . . . .
H2 H 0.0262 0.8389 -0.0327 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0653(4) 0.7180(3) -0.0061(3) 0.0247(10) Uani 1 1 d . . . . .
H3 H 0.0177 0.6967 -0.0306 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1870(4) 0.8693(3) 0.0487(3) 0.0166(9) Uani 1 1 d . . . . .
C5 C 0.2917(4) 0.8932(3) 0.0101(3) 0.0183(9) Uani 1 1 d . . . . .
C6 C 0.3252(4) 0.9604(3) 0.0252(3) 0.0255(11) Uani 1 1 d . . . . .
H6 H 0.3960 0.9772 0.0018 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2577(5) 1.0035(4) 0.0737(4) 0.0316(12) Uani 1 1 d . . . . .
H7 H 0.2819 1.0499 0.0824 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1552(5) 0.9792(3) 0.1095(4) 0.0285(11) Uani 1 1 d . . . . .
H8 H 0.1098 1.0093 0.1427 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1168(4) 0.9117(3) 0.0982(3) 0.0201(9) Uani 1 1 d . . . . .
C10 C 0.3628(4) 0.8509(3) -0.0481(3) 0.0239(10) Uani 1 1 d . . . . .
H10 H 0.3596 0.7927 -0.0289 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3166(5) 0.8732(5) -0.1227(4) 0.0411(15) Uani 1 1 d . . . . .
H11A H 0.3633 0.8453 -0.1596 0.062 Uiso 1 1 calc R U . . .
H11B H 0.3165 0.9304 -0.1419 0.062 Uiso 1 1 calc R U . . .
H11C H 0.2403 0.8583 -0.1147 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4854(5) 0.8677(4) -0.0626(4) 0.0365(14) Uani 1 1 d . . . . .
H12A H 0.5270 0.8387 -0.1003 0.055 Uiso 1 1 calc R U . . .
H12B H 0.5168 0.8507 -0.0153 0.055 Uiso 1 1 calc R U . . .
H12C H 0.4906 0.9245 -0.0814 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0026(4) 0.8881(3) 0.1369(3) 0.0242(10) Uani 1 1 d . . . . .
H13 H -0.0017 0.8319 0.1344 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0873(5) 0.9401(5) 0.0948(5) 0.0435(17) Uani 1 1 d . . . . .
H14A H -0.1610 0.9246 0.1196 0.065 Uiso 1 1 calc R U . . .
H14B H -0.0754 0.9333 0.0423 0.065 Uiso 1 1 calc R U . . .
H14C H -0.0829 0.9957 0.0956 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0210(5) 0.8950(4) 0.2199(4) 0.0341(13) Uani 1 1 d . . . . .
H15A H -0.0955 0.8791 0.2420 0.051 Uiso 1 1 calc R U . . .
H15B H -0.0174 0.9499 0.2234 0.051 Uiso 1 1 calc R U . . .
H15C H 0.0347 0.8605 0.2474 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1733(4) 0.5910(3) 0.0449(3) 0.0193(9) Uani 1 1 d . . . . .
C17 C 0.2620(4) 0.5679(3) -0.0072(3) 0.0230(10) Uani 1 1 d . . . . .
C18 C 0.2923(5) 0.4868(3) 0.0004(3) 0.0295(12) Uani 1 1 d . . . . .
H18 H 0.3519 0.4681 -0.0338 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2360(6) 0.4332(3) 0.0574(4) 0.0326(13) Uani 1 1 d . . . . .
H19 H 0.2590 0.3783 0.0626 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1476(5) 0.4583(3) 0.1067(3) 0.0287(11) Uani 1 1 d . . . . .
H20 H 0.1094 0.4204 0.1447 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1130(4) 0.5386(3) 0.1018(3) 0.0224(10) Uani 1 1 d . . . . .
C22 C 0.3252(5) 0.6260(4) -0.0698(3) 0.0271(11) Uani 1 1 d . . . . .
H22 H 0.2897 0.6804 -0.0670 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3173(7) 0.6114(5) -0.1474(4) 0.0499(19) Uani 1 1 d . . . . .
H23A H 0.3576 0.6500 -0.1866 0.075 Uiso 1 1 calc R U . . .
H23B H 0.2389 0.6170 -0.1543 0.075 Uiso 1 1 calc R U . . .
H23C H 0.3502 0.5578 -0.1512 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4467(5) 0.6227(5) -0.0600(4) 0.0385(14) Uani 1 1 d . . . . .
H24A H 0.4845 0.6609 -0.1010 0.058 Uiso 1 1 calc R U . . .
H24B H 0.4829 0.5693 -0.0613 0.058 Uiso 1 1 calc R U . . .
H24C H 0.4507 0.6356 -0.0113 0.058 Uiso 1 1 calc R U . . .
C25 C 0.0127(5) 0.5653(3) 0.1545(3) 0.0269(11) Uani 1 1 d . . . . .
H25 H 0.0069 0.6242 0.1459 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0936(6) 0.5414(6) 0.1354(6) 0.062(2) Uani 1 1 d . . . . .
H26A H -0.1582 0.5585 0.1698 0.093 Uiso 1 1 calc R U . . .
H26B H -0.0882 0.4838 0.1411 0.093 Uiso 1 1 calc R U . . .
H26C H -0.1023 0.5666 0.0831 0.093 Uiso 1 1 calc R U . . .
C27 C 0.0249(7) 0.5320(4) 0.2371(4) 0.0440(17) Uani 1 1 d . . . . .
H27A H -0.0410 0.5505 0.2696 0.066 Uiso 1 1 calc R U . . .
H27B H 0.0914 0.5500 0.2483 0.066 Uiso 1 1 calc R U . . .
H27C H 0.0320 0.4741 0.2465 0.066 Uiso 1 1 calc R U . . .
Bi2 Bi 0.27389(2) 0.24360(2) 0.35701(2) 0.01498(6) Uani 1 1 d . . . . .
Br3 Br 0.37518(6) 0.34930(4) 0.25620(3) 0.03386(14) Uani 1 1 d . . . . .
Br4 Br 0.43227(5) 0.13037(4) 0.35488(4) 0.03719(15) Uani 1 1 d . . . . .
N3 N 0.4198(3) 0.3079(2) 0.4723(2) 0.0135(7) Uani 1 1 d . . . . .
N4 N 0.2878(3) 0.2365(2) 0.5303(2) 0.0135(7) Uani 1 1 d . . . . .
C28 C 0.3360(3) 0.2714(2) 0.4611(2) 0.0114(8) Uani 1 1 d . . . . .
C29 C 0.4253(4) 0.2947(3) 0.5491(3) 0.0192(9) Uani 1 1 d . . . . .
H29 H 0.4775 0.3137 0.5719 0.023 Uiso 1 1 calc R U . . .
C30 C 0.3422(4) 0.2496(3) 0.5854(3) 0.0189(9) Uani 1 1 d . . . . .
H30 H 0.3250 0.2308 0.6384 0.023 Uiso 1 1 calc R U . . .
C31 C 0.4860(3) 0.3636(3) 0.4173(3) 0.0131(8) Uani 1 1 d . . . . .
C32 C 0.4391(4) 0.4417(3) 0.4020(3) 0.0177(9) Uani 1 1 d . . . . .
C33 C 0.5037(5) 0.4955(3) 0.3490(3) 0.0258(11) Uani 1 1 d . . . . .
H33 H 0.4740 0.5489 0.3351 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6098(5) 0.4721(3) 0.3168(3) 0.0289(11) Uani 1 1 d . . . . .
H34 H 0.6520 0.5096 0.2811 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6559(4) 0.3946(3) 0.3360(3) 0.0244(10) Uani 1 1 d . . . . .
H35 H 0.7302 0.3800 0.3149 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5935(4) 0.3379(3) 0.3859(3) 0.0169(9) Uani 1 1 d . . . . .
C37 C 0.3255(4) 0.4703(3) 0.4397(3) 0.0217(10) Uani 1 1 d . . . . .
H37 H 0.2970 0.4253 0.4797 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3343(6) 0.5382(5) 0.4786(5) 0.049(2) Uani 1 1 d . . . . .
H38A H 0.3877 0.5211 0.5144 0.074 Uiso 1 1 calc R U . . .
H38B H 0.2611 0.5530 0.5058 0.074 Uiso 1 1 calc R U . . .
H38C H 0.3596 0.5838 0.4404 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2421(5) 0.4956(4) 0.3855(4) 0.0361(14) Uani 1 1 d . . . . .
H39A H 0.1703 0.5132 0.4127 0.054 Uiso 1 1 calc R U . . .
H39B H 0.2331 0.4509 0.3635 0.054 Uiso 1 1 calc R U . . .
H39C H 0.2686 0.5391 0.3451 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6432(4) 0.2530(3) 0.4058(3) 0.0208(10) Uani 1 1 d . . . . .
H40 H 0.5823 0.2201 0.4343 0.025 Uiso 1 1 calc R U . . .
C41 C 0.7317(5) 0.2462(4) 0.4568(4) 0.0387(14) Uani 1 1 d . . . . .
H41A H 0.7632 0.1910 0.4690 0.058 Uiso 1 1 calc R U . . .
H41B H 0.6977 0.2636 0.5036 0.058 Uiso 1 1 calc R U . . .
H41C H 0.7910 0.2795 0.4306 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6925(5) 0.2210(3) 0.3344(4) 0.0330(13) Uani 1 1 d . . . . .
H42A H 0.7240 0.1661 0.3488 0.050 Uiso 1 1 calc R U . . .
H42B H 0.7513 0.2533 0.3050 0.050 Uiso 1 1 calc R U . . .
H42C H 0.6338 0.2232 0.3037 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1863(4) 0.1964(3) 0.5453(3) 0.0154(8) Uani 1 1 d . . . . .
C44 C 0.0853(4) 0.2442(3) 0.5386(3) 0.0187(9) Uani 1 1 d . . . . .
C45 C -0.0115(4) 0.2050(4) 0.5562(3) 0.0268(11) Uani 1 1 d . . . . .
H45 H -0.0817 0.2347 0.5522 0.032 Uiso 1 1 calc R U . . .
C46 C -0.0068(5) 0.1239(4) 0.5794(3) 0.0307(12) Uani 1 1 d . . . . .
H46 H -0.0735 0.0985 0.5906 0.037 Uiso 1 1 calc R U . . .
C47 C 0.0943(5) 0.0792(3) 0.5864(3) 0.0280(11) Uani 1 1 d . . . . .
H47 H 0.0958 0.0235 0.6028 0.034 Uiso 1 1 calc R U . . .
C48 C 0.1939(4) 0.1145(3) 0.5698(3) 0.0193(9) Uani 1 1 d . . . . .
C49 C 0.0795(4) 0.3337(3) 0.5176(3) 0.0204(10) Uani 1 1 d . . . . .
H49 H 0.1481 0.3483 0.4812 0.024 Uiso 1 1 calc R U . . .
C50 C 0.0797(6) 0.3681(4) 0.5868(4) 0.0349(13) Uani 1 1 d . . . . .
H50A H 0.1436 0.3431 0.6118 0.052 Uiso 1 1 calc R U . . .
H50B H 0.0106 0.3581 0.6219 0.052 Uiso 1 1 calc R U . . .
H50C H 0.0851 0.4252 0.5712 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0212(5) 0.3705(4) 0.4787(4) 0.0393(15) Uani 1 1 d . . . . .
H51A H -0.0211 0.4282 0.4663 0.059 Uiso 1 1 calc R U . . .
H51B H -0.0898 0.3560 0.5126 0.059 Uiso 1 1 calc R U . . .
H51C H -0.0171 0.3508 0.4321 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3029(4) 0.0639(3) 0.5801(3) 0.0247(11) Uani 1 1 d . . . . .
H52 H 0.3654 0.0977 0.5581 0.030 Uiso 1 1 calc R U . . .
C53 C 0.3089(6) 0.0326(4) 0.6648(4) 0.0403(15) Uani 1 1 d . . . . .
H53A H 0.3795 0.0000 0.6708 0.060 Uiso 1 1 calc R U . . .
H53B H 0.2467 0.0008 0.6877 0.060 Uiso 1 1 calc R U . . .
H53C H 0.3044 0.0773 0.6899 0.060 Uiso 1 1 calc R U . . .
C54 C 0.3168(6) -0.0044(4) 0.5387(4) 0.0391(14) Uani 1 1 d . . . . .
H54A H 0.3877 -0.0361 0.5463 0.059 Uiso 1 1 calc R U . . .
H54B H 0.3163 0.0166 0.4845 0.059 Uiso 1 1 calc R U . . .
H54C H 0.2553 -0.0377 0.5587 0.059 Uiso 1 1 calc R U . . .
Al1 Al 0.63056(12) 0.76074(9) 0.17581(8) 0.0198(3) Uani 1 1 d . . . . .
Br5 Br 0.49214(5) 0.71392(4) 0.27238(3) 0.02793(12) Uani 1 1 d . . . . .
Br6 Br 0.62368(6) 0.70269(5) 0.07674(4) 0.04067(16) Uani 1 1 d . . . . .
Br7 Br 0.58719(6) 0.89344(4) 0.14355(4) 0.04189(16) Uani 1 1 d . . . . .
Br8 Br 0.79949(5) 0.73073(4) 0.21715(4) 0.03574(14) Uani 1 1 d . . . . .
Al2 Al 0.06016(12) 0.17375(9) 0.26567(9) 0.0212(3) Uani 1 1 d . . . . .
Br9 Br 0.23147(5) 0.17888(5) 0.19179(5) 0.0491(2) Uani 1 1 d . . . . .
Br10 Br 0.08600(7) 0.09627(4) 0.38135(4) 0.04292(17) Uani 1 1 d . . . . .
Br11 Br 0.00381(5) 0.30012(3) 0.28327(4) 0.03568(14) Uani 1 1 d . . . . .
Br12 Br -0.06638(5) 0.12799(4) 0.21360(4) 0.03602(15) Uani 1 1 d . . . . .
Cl1A Cl 0.5856(2) 0.10422(15) 0.61753(15) 0.0676(6) Uiso 1 1 d . . . . .
Cl2A Cl 0.7354(2) 0.10260(16) 0.72374(15) 0.0714(6) Uiso 1 1 d . . . . .
C1A C 0.6390(7) 0.0521(5) 0.6979(5) 0.0501(17) Uiso 1 1 d . . . . .
H1A1 H 0.6754 0.0003 0.6886 0.060 Uiso 1 1 calc R U . . .
H1A2 H 0.5770 0.0421 0.7403 0.060 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 C1 2.355(5) . ?
Bi1 Br2 2.5742(6) . ?
Bi1 Br1 2.5886(6) . ?
Bi1 Br5 3.3536(6) . ?
Bi1 Br6 3.6246(7) . ?
N1 C1 1.339(6) . ?
N1 C2 1.383(7) . ?
N1 C4 1.449(6) . ?
N2 C1 1.331(6) . ?
N2 C3 1.384(6) . ?
N2 C16 1.457(6) . ?
C2 C3 1.351(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.404(7) . ?
C4 C5 1.418(6) . ?
C5 C6 1.388(7) . ?
C5 C10 1.517(7) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(7) . ?
C10 C11 1.522(9) . ?
C10 C12 1.533(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.527(8) . ?
C13 C14 1.535(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(7) . ?
C16 C21 1.397(7) . ?
C17 C18 1.396(8) . ?
C17 C22 1.523(7) . ?
C18 C19 1.387(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(8) . ?
C20 H20 0.9500 . ?
C21 C25 1.515(7) . ?
C22 C23 1.521(8) . ?
C22 C24 1.522(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.522(9) . ?
C25 C26 1.535(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Bi2 C28 2.340(4) . ?
Bi2 Br3 2.5750(6) . ?
Bi2 Br4 2.5825(6) . ?
Bi2 Br10 3.5725(7) . ?
Bi2 Br9 3.5984(8) . ?
N3 C28 1.342(6) . ?
N3 C29 1.387(6) . ?
N3 C31 1.450(6) . ?
N4 C28 1.348(6) . ?
N4 C30 1.377(6) . ?
N4 C43 1.461(6) . ?
C29 C30 1.355(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(6) . ?
C31 C36 1.401(6) . ?
C32 C33 1.405(7) . ?
C32 C37 1.515(7) . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.515(7) . ?
C37 C39 1.505(7) . ?
C37 C38 1.536(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(8) . ?
C40 C42 1.534(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.393(7) . ?
C43 C44 1.406(6) . ?
C44 C45 1.398(7) . ?
C44 C49 1.518(7) . ?
C45 C46 1.379(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(7) . ?
C47 H47 0.9500 . ?
C48 C52 1.518(7) . ?
C49 C50 1.518(8) . ?
C49 C51 1.529(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.525(8) . ?
C52 C53 1.540(8) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Al1 Br7 2.2721(16) . ?
Al1 Br8 2.2843(16) . ?
Al1 Br6 2.2862(16) . ?
Al1 Br5 2.3122(16) . ?
Al2 Br12 2.2647(16) . ?
Al2 Br9 2.2911(15) . ?
Al2 Br10 2.2961(18) . ?
Al2 Br11 2.2968(16) . ?
Cl1A C1A 1.735(9) . ?
Cl2A C1A 1.745(9) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?

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
C1 Bi1 Br2 96.98(12) . . ?
C1 Bi1 Br1 89.16(11) . . ?
Br2 Bi1 Br1 95.32(2) . . ?
C1 Bi1 Br5 173.27(11) . . ?
Br2 Bi1 Br5 87.138(17) . . ?
Br1 Bi1 Br5 85.152(19) . . ?
C1 Bi1 Br6 121.96(11) . . ?
Br2 Bi1 Br6 78.989(19) . . ?
Br1 Bi1 Br6 148.72(2) . . ?
Br5 Bi1 Br6 63.984(15) . . ?
C1 N1 C2 110.1(4) . . ?
C1 N1 C4 123.8(4) . . ?
C2 N1 C4 126.0(4) . . ?
C1 N2 C3 109.8(4) . . ?
C1 N2 C16 126.0(4) . . ?
C3 N2 C16 123.6(4) . . ?
N2 C1 N1 106.8(4) . . ?
N2 C1 Bi1 137.1(3) . . ?
N1 C1 Bi1 115.9(3) . . ?
C3 C2 N1 106.2(5) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 123.0(5) . . ?
C9 C4 N1 118.8(4) . . ?
C5 C4 N1 118.2(4) . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 122.7(5) . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.9(5) . . ?
C8 C9 C13 120.1(5) . . ?
C4 C9 C13 123.0(5) . . ?
C5 C10 C11 110.5(4) . . ?
C5 C10 C12 113.2(5) . . ?
C11 C10 C12 109.1(5) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.9(5) . . ?
C9 C13 C14 109.5(5) . . ?
C15 C13 C14 109.1(5) . . ?
C9 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.4(5) . . ?
C17 C16 N2 116.5(5) . . ?
C21 C16 N2 119.1(4) . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 C22 119.9(5) . . ?
C16 C17 C22 123.5(5) . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 116.3(5) . . ?
C16 C21 C25 123.2(5) . . ?
C20 C21 C25 120.5(5) . . ?
C23 C22 C24 110.2(5) . . ?
C23 C22 C17 111.1(5) . . ?
C24 C22 C17 111.7(5) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C17 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.5(5) . . ?
C21 C25 C26 109.7(5) . . ?
C27 C25 C26 111.1(6) . . ?
C21 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 Bi2 Br3 96.49(11) . . ?
C28 Bi2 Br4 88.40(10) . . ?
Br3 Bi2 Br4 97.34(2) . . ?
C28 Bi2 Br10 120.90(11) . . ?
Br3 Bi2 Br10 142.530(19) . . ?
Br4 Bi2 Br10 86.75(2) . . ?
C28 Bi2 Br9 168.63(10) . . ?
Br3 Bi2 Br9 81.90(2) . . ?
Br4 Bi2 Br9 80.68(2) . . ?
Br10 Bi2 Br9 61.932(18) . . ?
C28 N3 C29 109.8(4) . . ?
C28 N3 C31 127.7(4) . . ?
C29 N3 C31 121.8(4) . . ?
C28 N4 C30 110.5(4) . . ?
C28 N4 C43 124.7(4) . . ?
C30 N4 C43 124.5(4) . . ?
N3 C28 N4 106.2(4) . . ?
N3 C28 Bi2 136.3(3) . . ?
N4 C28 Bi2 117.0(3) . . ?
C30 C29 N3 107.0(4) . . ?
C30 C29 H29 126.5 . . ?
N3 C29 H29 126.5 . . ?
C29 C30 N4 106.5(4) . . ?
C29 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
C32 C31 C36 124.0(4) . . ?
C32 C31 N3 116.6(4) . . ?
C36 C31 N3 119.3(4) . . ?
C31 C32 C33 116.4(4) . . ?
C31 C32 C37 123.9(4) . . ?
C33 C32 C37 119.7(4) . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 117.2(5) . . ?
C35 C36 C40 120.3(4) . . ?
C31 C36 C40 122.6(4) . . ?
C39 C37 C32 112.8(5) . . ?
C39 C37 C38 109.8(5) . . ?
C32 C37 C38 110.8(5) . . ?
C39 C37 H37 107.7 . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 110.5(5) . . ?
C36 C40 C42 111.2(4) . . ?
C41 C40 C42 110.6(5) . . ?
C36 C40 H40 108.2 . . ?
C41 C40 H40 108.2 . . ?
C42 C40 H40 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.0(4) . . ?
C48 C43 N4 118.7(4) . . ?
C44 C43 N4 117.2(4) . . ?
C45 C44 C43 116.4(5) . . ?
C45 C44 C49 121.1(4) . . ?
C43 C44 C49 122.5(4) . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.6(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 121.2(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 116.7(5) . . ?
C43 C48 C52 123.6(4) . . ?
C47 C48 C52 119.7(5) . . ?
C44 C49 C50 110.7(4) . . ?
C44 C49 C51 112.6(5) . . ?
C50 C49 C51 110.4(5) . . ?
C44 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 111.2(5) . . ?
C48 C52 C53 110.2(4) . . ?
C54 C52 C53 110.6(5) . . ?
C48 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Br7 Al1 Br8 111.74(7) . . ?
Br7 Al1 Br6 110.30(7) . . ?
Br8 Al1 Br6 111.52(6) . . ?
Br7 Al1 Br5 106.13(6) . . ?
Br8 Al1 Br5 109.59(7) . . ?
Br6 Al1 Br5 107.32(7) . . ?
Al1 Br5 Bi1 89.71(4) . . ?
Al1 Br6 Bi1 83.59(4) . . ?
Br12 Al2 Br9 112.99(7) . . ?
Br12 Al2 Br10 111.61(7) . . ?
Br9 Al2 Br10 107.09(7) . . ?
Br12 Al2 Br11 111.03(7) . . ?
Br9 Al2 Br11 106.23(7) . . ?
Br10 Al2 Br11 107.55(7) . . ?
Al2 Br9 Bi2 76.72(4) . . ?
Al2 Br10 Bi2 77.23(4) . . ?
Cl1A C1A Cl2A 112.5(5) . . ?
Cl1A C1A H1A1 109.1 . . ?
Cl2A C1A H1A1 109.1 . . ?
Cl1A C1A H1A2 109.1 . . ?
Cl2A C1A H1A2 109.1 . . ?
H1A1 C1A H1A2 107.8 . . ?

_refine_diff_density_max         3.123
_refine_diff_density_min         -3.076
_refine_diff_density_rms         0.209

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_9-2
_database_code_depnum_ccdc_archive 'CCDC 1560220'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [(aIPr)SbBr2][AlBr4]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C54 H72 Br2 N4 Sb, Al Br4'
_chemical_formula_sum            'C54 H72 Al Br6 N4 Sb'
_chemical_formula_weight         1405.34

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'
Al Al 0.2130 0.2455 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.52730(10)
_cell_length_b                   18.65030(10)
_cell_length_c                   30.8129(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6049.72(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41956
_cell_measurement_theta_min      3.6720
_cell_measurement_theta_max      76.1490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.669
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            63776
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.721
_diffrn_reflns_theta_max         76.162
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12555
_reflns_number_gt                12354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0255P)²+6.3287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.0082(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12555
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.76462(2) 0.84624(2) 0.90354(2) 0.02405(6) Uani 1 1 d . . . . .
Br1 Br 0.99607(5) 0.79915(3) 0.87607(2) 0.03866(11) Uani 1 1 d . . . . .
Br2 Br 0.54570(4) 0.91815(3) 0.91982(2) 0.03600(10) Uani 1 1 d . . . . .
Al1 Al 0.52040(14) 0.41088(7) 0.86557(4) 0.0365(3) Uani 1 1 d . . . . .
Br3 Br 0.39690(5) 0.49986(3) 0.83613(2) 0.04130(11) Uani 1 1 d . . . . .
Br4 Br 0.70852(6) 0.46087(4) 0.88805(3) 0.06747(19) Uani 1 1 d . . . . .
Br5 Br 0.42054(6) 0.35859(3) 0.92444(2) 0.04494(12) Uani 1 1 d . . . . .
Br6 Br 0.55173(9) 0.32436(3) 0.81425(2) 0.0696(2) Uani 1 1 d . . . . .
N1 N 0.8845(3) 1.05973(17) 0.94163(10) 0.0212(6) Uani 1 1 d . . . . .
N2 N 0.8926(3) 0.95384(17) 0.97037(10) 0.0206(6) Uani 1 1 d . . . . .
N3 N 0.7911(3) 0.94918(17) 0.77745(10) 0.0242(6) Uani 1 1 d . . . . .
N4 N 0.6511(3) 0.88237(17) 0.80943(10) 0.0228(6) Uani 1 1 d . . . . .
C1 C 0.9106(4) 1.0235(2) 0.97766(12) 0.0228(7) Uani 1 1 d . . . . .
H1 H 0.9377 1.0439 1.0043 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8461(3) 1.0112(2) 0.91046(11) 0.0214(7) Uani 1 1 d . . . . .
H2 H 0.8210 1.0227 0.8817 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8503(3) 0.94410(19) 0.92787(11) 0.0197(7) Uani 1 1 d . . . . .
C4 C 0.8758(4) 1.1367(2) 0.93729(12) 0.0223(7) Uani 1 1 d . . . . .
C5 C 0.7536(4) 1.1666(2) 0.93988(12) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.7447(4) 1.2404(2) 0.93452(14) 0.0351(9) Uani 1 1 d . . . . .
H6 H 0.6638 1.2630 0.9358 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8518(5) 1.2815(2) 0.92728(15) 0.0358(10) Uani 1 1 d . . . . .
H7 H 0.8440 1.3320 0.9242 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9706(4) 1.2498(2) 0.92447(14) 0.0300(8) Uani 1 1 d . . . . .
H8 H 1.0432 1.2788 0.9193 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9850(4) 1.1759(2) 0.92918(12) 0.0250(8) Uani 1 1 d . . . . .
C10 C 0.6359(4) 1.1217(3) 0.94812(15) 0.0343(9) Uani 1 1 d . . . . .
H10 H 0.6633 1.0708 0.9519 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5693(5) 1.1454(4) 0.98999(18) 0.0515(13) Uani 1 1 d . . . . .
H11A H 0.5412 1.1952 0.9871 0.077 Uiso 1 1 calc R U . . .
H11B H 0.6286 1.1415 1.0144 0.077 Uiso 1 1 calc R U . . .
H11C H 0.4955 1.1145 0.9953 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5446(5) 1.1249(3) 0.90975(18) 0.0481(12) Uani 1 1 d . . . . .
H12A H 0.5878 1.1076 0.8836 0.072 Uiso 1 1 calc R U . . .
H12B H 0.5169 1.1745 0.9053 0.072 Uiso 1 1 calc R U . . .
H12C H 0.4706 1.0946 0.9157 0.072 Uiso 1 1 calc R U . . .
C13 C 1.1164(4) 1.1421(2) 0.92605(14) 0.0298(8) Uani 1 1 d . . . . .
H13 H 1.1052 1.0891 0.9229 0.036 Uiso 1 1 calc R U . . .
C14 C 1.1916(4) 1.1558(3) 0.96763(17) 0.0425(11) Uani 1 1 d . . . . .
H14A H 1.1437 1.1375 0.9926 0.064 Uiso 1 1 calc R U . . .
H14B H 1.2055 1.2074 0.9711 0.064 Uiso 1 1 calc R U . . .
H14C H 1.2737 1.1312 0.9659 0.064 Uiso 1 1 calc R U . . .
C15 C 1.1900(4) 1.1695(3) 0.88622(16) 0.0399(10) Uani 1 1 d . . . . .
H15A H 1.2074 1.2208 0.8896 0.060 Uiso 1 1 calc R U . . .
H15B H 1.1392 1.1617 0.8600 0.060 Uiso 1 1 calc R U . . .
H15C H 1.2705 1.1434 0.8837 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9158(4) 0.8994(2) 1.00304(12) 0.0248(7) Uani 1 1 d . . . . .
C17 C 0.8173(4) 0.8822(2) 1.03172(13) 0.0282(8) Uani 1 1 d . . . . .
C18 C 0.8453(4) 0.8312(3) 1.06331(14) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.7820 0.8179 1.0838 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9642(5) 0.7995(3) 1.06537(15) 0.0410(11) Uani 1 1 d . . . . .
H19 H 0.9809 0.7640 1.0868 0.049 Uiso 1 1 calc R U . . .
C20 C 1.0582(5) 0.8187(3) 1.03682(15) 0.0376(10) Uani 1 1 d . . . . .
H20 H 1.1390 0.7964 1.0390 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0386(4) 0.8699(2) 1.00474(13) 0.0295(8) Uani 1 1 d . . . . .
C22 C 0.6877(4) 0.9171(2) 1.03005(14) 0.0298(8) Uani 1 1 d . . . . .
H22 H 0.6796 0.9419 1.0014 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6749(5) 0.9736(3) 1.06560(17) 0.0465(12) Uani 1 1 d . . . . .
H23A H 0.7426 1.0093 1.0624 0.070 Uiso 1 1 calc R U . . .
H23B H 0.6820 0.9506 1.0941 0.070 Uiso 1 1 calc R U . . .
H23C H 0.5921 0.9973 1.0631 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5803(5) 0.8627(3) 1.03344(18) 0.0435(11) Uani 1 1 d . . . . .
H24A H 0.5802 0.8414 1.0625 0.065 Uiso 1 1 calc R U . . .
H24B H 0.5927 0.8249 1.0117 0.065 Uiso 1 1 calc R U . . .
H24C H 0.4989 0.8867 1.0282 0.065 Uiso 1 1 calc R U . . .
C25 C 1.1448(4) 0.8943(3) 0.97487(15) 0.0350(9) Uani 1 1 d . . . . .
H25 H 1.1052 0.9133 0.9477 0.042 Uiso 1 1 calc R U . . .
C26 C 1.2208(5) 0.9550(3) 0.9956(2) 0.0507(13) Uani 1 1 d . . . . .
H26A H 1.2604 0.9378 1.0224 0.076 Uiso 1 1 calc R U . . .
H26B H 1.1639 0.9951 1.0023 0.076 Uiso 1 1 calc R U . . .
H26C H 1.2869 0.9711 0.9754 0.076 Uiso 1 1 calc R U . . .
C27 C 1.2340(4) 0.8331(3) 0.96215(17) 0.0422(10) Uani 1 1 d . . . . .
H27A H 1.1840 0.7924 0.9516 0.063 Uiso 1 1 calc R U . . .
H27B H 1.2835 0.8183 0.9875 0.063 Uiso 1 1 calc R U . . .
H27C H 1.2917 0.8494 0.9392 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6784(4) 0.9182(2) 0.77288(12) 0.0249(8) Uani 1 1 d . . . . .
H28 H 0.6258 0.9209 0.7479 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8382(4) 0.9318(2) 0.81796(12) 0.0234(7) Uani 1 1 d . . . . .
H29 H 0.9181 0.9462 0.8293 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7507(4) 0.89060(19) 0.83883(11) 0.0219(7) Uani 1 1 d . . . . .
C31 C 0.8509(4) 0.9975(2) 0.74674(13) 0.0286(8) Uani 1 1 d . . . . .
C32 C 0.8355(4) 1.0707(2) 0.75379(14) 0.0331(9) Uani 1 1 d . . . . .
C33 C 0.8907(5) 1.1168(3) 0.72362(16) 0.0442(12) Uani 1 1 d . . . . .
H33 H 0.8827 1.1672 0.7271 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9569(5) 1.0897(3) 0.68872(18) 0.0513(14) Uani 1 1 d . . . . .
H34 H 0.9922 1.1218 0.6680 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9727(5) 1.0174(3) 0.68324(15) 0.0453(12) Uani 1 1 d . . . . .
H35 H 1.0208 1.0003 0.6593 0.054 Uiso 1 1 calc R U . . .
C36 C 0.9192(4) 0.9682(3) 0.71240(14) 0.0369(10) Uani 1 1 d . . . . .
C37 C 0.7591(5) 1.1012(2) 0.79176(14) 0.0383(10) Uani 1 1 d . . . . .
H37 H 0.7417 1.0605 0.8121 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6301(7) 1.1296(4) 0.77648(19) 0.0607(17) Uani 1 1 d . . . . .
H38A H 0.5856 1.0920 0.7603 0.091 Uiso 1 1 calc R U . . .
H38B H 0.6429 1.1713 0.7577 0.091 Uiso 1 1 calc R U . . .
H38C H 0.5791 1.1435 0.8017 0.091 Uiso 1 1 calc R U . . .
C39 C 0.8323(8) 1.1574(4) 0.8172(2) 0.074(2) Uani 1 1 d . . . . .
H39A H 0.8436 1.2003 0.7993 0.110 Uiso 1 1 calc R U . . .
H39B H 0.9157 1.1381 0.8253 0.110 Uiso 1 1 calc R U . . .
H39C H 0.7849 1.1699 0.8435 0.110 Uiso 1 1 calc R U . . .
C40 C 0.9344(5) 0.8875(3) 0.70733(17) 0.0471(12) Uani 1 1 d . . . . .
H40 H 0.8600 0.8643 0.7218 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9336(10) 0.8640(5) 0.6603(2) 0.092(3) Uani 1 1 d . . . . .
H41A H 0.9408 0.8117 0.6587 0.138 Uiso 1 1 calc R U . . .
H41B H 1.0055 0.8860 0.6450 0.138 Uiso 1 1 calc R U . . .
H41C H 0.8540 0.8792 0.6466 0.138 Uiso 1 1 calc R U . . .
C42 C 1.0523(10) 0.8620(5) 0.7303(3) 0.108(4) Uani 1 1 d . . . . .
H42A H 1.0603 0.8868 0.7582 0.162 Uiso 1 1 calc R U . . .
H42B H 1.1269 0.8723 0.7123 0.162 Uiso 1 1 calc R U . . .
H42C H 1.0464 0.8102 0.7353 0.162 Uiso 1 1 calc R U . . .
C43 C 0.5375(4) 0.8385(2) 0.81472(11) 0.0232(7) Uani 1 1 d . . . . .
C44 C 0.4191(4) 0.8726(2) 0.81829(12) 0.0274(8) Uani 1 1 d . . . . .
C45 C 0.3143(4) 0.8279(3) 0.82421(14) 0.0328(9) Uani 1 1 d . . . . .
H45 H 0.2320 0.8484 0.8265 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3280(4) 0.7547(3) 0.82684(14) 0.0323(9) Uani 1 1 d . . . . .
H46 H 0.2553 0.7256 0.8316 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4455(4) 0.7229(2) 0.82271(13) 0.0303(8) Uani 1 1 d . . . . .
H47 H 0.4525 0.6722 0.8244 0.036 Uiso 1 1 calc R U . . .
C48 C 0.5546(4) 0.7641(2) 0.81604(12) 0.0250(7) Uani 1 1 d . . . . .
C49 C 0.4005(5) 0.9530(3) 0.81610(16) 0.0372(10) Uani 1 1 d . . . . .
H49 H 0.4832 0.9764 0.8234 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3622(6) 0.9767(3) 0.77020(19) 0.0501(13) Uani 1 1 d . . . . .
H50A H 0.3533 1.0289 0.7694 0.075 Uiso 1 1 calc R U . . .
H50B H 0.2811 0.9543 0.7624 0.075 Uiso 1 1 calc R U . . .
H50C H 0.4278 0.9618 0.7495 0.075 Uiso 1 1 calc R U . . .
C51 C 0.3007(5) 0.9799(3) 0.8483(2) 0.0514(13) Uani 1 1 d . . . . .
H51A H 0.3227 0.9636 0.8776 0.077 Uiso 1 1 calc R U . . .
H51B H 0.2171 0.9610 0.8403 0.077 Uiso 1 1 calc R U . . .
H51C H 0.2983 1.0325 0.8478 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6822(4) 0.7276(2) 0.80829(16) 0.0349(9) Uani 1 1 d . . . . .
H52 H 0.7503 0.7618 0.8174 0.042 Uiso 1 1 calc R U . . .
C53 C 0.6992(6) 0.7130(4) 0.7600(2) 0.0622(17) Uani 1 1 d . . . . .
H53A H 0.6924 0.7582 0.7439 0.093 Uiso 1 1 calc R U . . .
H53B H 0.6332 0.6798 0.7501 0.093 Uiso 1 1 calc R U . . .
H53C H 0.7830 0.6918 0.7550 0.093 Uiso 1 1 calc R U . . .
C54 C 0.6983(6) 0.6594(3) 0.8348(3) 0.0700(19) Uani 1 1 d . . . . .
H54A H 0.6366 0.6234 0.8250 0.105 Uiso 1 1 calc R U . . .
H54B H 0.6839 0.6700 0.8656 0.105 Uiso 1 1 calc R U . . .
H54C H 0.7845 0.6407 0.8309 0.105 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
Sb1 C30 2.164(3) . ?
Sb1 C3 2.169(4) . ?
Sb1 Br2 2.7133(5) . ?
Sb1 Br1 2.7248(5) . ?
Al1 Br6 2.2833(14) . ?
Al1 Br3 2.2951(14) . ?
Al1 Br4 2.2959(17) . ?
Al1 Br5 2.3124(15) . ?
N1 C1 1.328(5) . ?
N1 C2 1.380(5) . ?
N1 C4 1.445(5) . ?
N2 C1 1.331(5) . ?
N2 C3 1.395(4) . ?
N2 C16 1.450(5) . ?
N3 C28 1.327(5) . ?
N3 C29 1.382(5) . ?
N3 C31 1.451(5) . ?
N4 C28 1.340(5) . ?
N4 C30 1.394(5) . ?
N4 C43 1.458(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(5) . ?
C2 H2 0.9500 . ?
C4 C9 1.385(6) . ?
C4 C5 1.404(5) . ?
C5 C6 1.389(6) . ?
C5 C10 1.518(6) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(5) . ?
C10 C12 1.524(6) . ?
C10 C11 1.533(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(6) . ?
C13 C15 1.539(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(6) . ?
C16 C21 1.407(6) . ?
C17 C18 1.393(6) . ?
C17 C22 1.512(6) . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(6) . ?
C22 C24 1.522(6) . ?
C22 C23 1.527(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(7) . ?
C25 C27 1.529(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 C30 1.361(5) . ?
C29 H29 0.9500 . ?
C31 C36 1.391(6) . ?
C31 C32 1.392(7) . ?
C32 C33 1.393(6) . ?
C32 C37 1.529(7) . ?
C33 C34 1.378(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.521(7) . ?
C37 C39 1.519(7) . ?
C37 C38 1.532(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.506(10) . ?
C40 C41 1.515(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.400(5) . ?
C43 C44 1.403(6) . ?
C44 C45 1.395(6) . ?
C44 C49 1.514(6) . ?
C45 C46 1.376(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(6) . ?
C47 H47 0.9500 . ?
C48 C52 1.526(6) . ?
C49 C51 1.531(7) . ?
C49 C50 1.535(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.521(8) . ?
C52 C53 1.522(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Sb1 C3 91.42(13) . . ?
C30 Sb1 Br2 85.64(10) . . ?
C3 Sb1 Br2 82.72(9) . . ?
C30 Sb1 Br1 84.11(10) . . ?
C3 Sb1 Br1 90.39(9) . . ?
Br2 Sb1 Br1 167.501(18) . . ?
Br6 Al1 Br3 108.61(6) . . ?
Br6 Al1 Br4 111.80(7) . . ?
Br3 Al1 Br4 108.31(6) . . ?
Br6 Al1 Br5 108.12(6) . . ?
Br3 Al1 Br5 110.95(6) . . ?
Br4 Al1 Br5 109.07(6) . . ?
C1 N1 C2 108.0(3) . . ?
C1 N1 C4 126.6(3) . . ?
C2 N1 C4 124.6(3) . . ?
C1 N2 C3 109.3(3) . . ?
C1 N2 C16 122.8(3) . . ?
C3 N2 C16 127.9(3) . . ?
C28 N3 C29 108.4(3) . . ?
C28 N3 C31 126.1(3) . . ?
C29 N3 C31 125.3(3) . . ?
C28 N4 C30 109.3(3) . . ?
C28 N4 C43 123.3(3) . . ?
C30 N4 C43 127.3(3) . . ?
N1 C1 N2 109.0(3) . . ?
N1 C1 H1 125.5 . . ?
N2 C1 H1 125.5 . . ?
C3 C2 N1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 105.1(3) . . ?
C2 C3 Sb1 128.6(3) . . ?
N2 C3 Sb1 124.5(3) . . ?
C9 C4 C5 124.1(4) . . ?
C9 C4 N1 119.2(3) . . ?
C5 C4 N1 116.6(3) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C10 120.7(4) . . ?
C4 C5 C10 122.6(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.8(4) . . ?
C4 C9 C13 123.2(3) . . ?
C8 C9 C13 120.1(4) . . ?
C5 C10 C12 111.3(4) . . ?
C5 C10 C11 110.8(4) . . ?
C12 C10 C11 110.7(4) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 110.4(4) . . ?
C9 C13 C15 111.8(4) . . ?
C14 C13 C15 110.6(4) . . ?
C9 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.6(4) . . ?
C17 C16 N2 118.3(3) . . ?
C21 C16 N2 117.0(3) . . ?
C18 C17 C16 116.1(4) . . ?
C18 C17 C22 120.6(4) . . ?
C16 C17 C22 123.3(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 115.6(4) . . ?
C20 C21 C25 121.9(4) . . ?
C16 C21 C25 122.5(4) . . ?
C17 C22 C24 112.4(4) . . ?
C17 C22 C23 110.6(4) . . ?
C24 C22 C23 110.2(4) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.8(4) . . ?
C21 C25 C27 112.6(4) . . ?
C26 C25 C27 109.8(4) . . ?
C21 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 108.6(3) . . ?
N3 C28 H28 125.7 . . ?
N4 C28 H28 125.7 . . ?
C30 C29 N3 108.4(3) . . ?
C30 C29 H29 125.8 . . ?
N3 C29 H29 125.8 . . ?
C29 C30 N4 105.3(3) . . ?
C29 C30 Sb1 127.3(3) . . ?
N4 C30 Sb1 127.4(3) . . ?
C36 C31 C32 124.4(4) . . ?
C36 C31 N3 118.4(4) . . ?
C32 C31 N3 117.2(4) . . ?
C31 C32 C33 116.9(5) . . ?
C31 C32 C37 123.0(4) . . ?
C33 C32 C37 120.1(4) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 121.3(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 115.9(5) . . ?
C31 C36 C40 121.4(4) . . ?
C35 C36 C40 122.6(5) . . ?
C39 C37 C32 112.6(5) . . ?
C39 C37 C38 111.8(5) . . ?
C32 C37 C38 111.1(4) . . ?
C39 C37 H37 107.0 . . ?
C32 C37 H37 107.0 . . ?
C38 C37 H37 107.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 111.3(7) . . ?
C42 C40 C36 110.6(5) . . ?
C41 C40 C36 112.5(5) . . ?
C42 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C36 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.1(4) . . ?
C48 C43 N4 117.0(3) . . ?
C44 C43 N4 118.9(3) . . ?
C45 C44 C43 116.2(4) . . ?
C45 C44 C49 119.7(4) . . ?
C43 C44 C49 124.1(4) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 121.0(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 116.4(4) . . ?
C47 C48 C52 120.1(4) . . ?
C43 C48 C52 123.5(4) . . ?
C44 C49 C51 112.7(4) . . ?
C44 C49 C50 111.1(4) . . ?
C51 C49 C50 108.9(4) . . ?
C44 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 111.3(5) . . ?
C54 C52 C48 112.8(4) . . ?
C53 C52 C48 109.6(4) . . ?
C54 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C48 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1560218'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [Bi(aIPr)Br2][BArF]*4.5THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         
'C27 H36 Bi Br2 N2, C32 H12 B F24, 4.5(C4 H8 O)'
_chemical_formula_sum            'C77 H84 B Bi Br2 F24 N2 O4.50'
_chemical_formula_weight         1945.07

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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7012(3)
_cell_length_b                   18.9400(4)
_cell_length_c                   19.7427(4)
_cell_angle_alpha                113.243(2)
_cell_angle_beta                 93.206(2)
_cell_angle_gamma                106.828(2)
_cell_volume                     4098.06(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    44466
_cell_measurement_theta_min      3.7058
_cell_measurement_theta_max      76.2710

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.275
_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            83484
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         76.271
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16981
_reflns_number_gt                15139
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0643P)²+14.4060P] 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         16981
_refine_ls_number_parameters     1091
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.91361(2) 0.10277(2) 0.50665(2) 0.05817(9) Uani 1 1 d . . . . .
Br1 Br 0.89018(11) -0.04441(5) 0.40189(5) 0.1320(5) Uani 1 1 d . . . . .
Br2 Br 0.75314(9) 0.04402(5) 0.56879(5) 0.1032(4) Uani 1 1 d . . . . .
C1 C 0.6789(4) 0.1634(2) 0.3798(2) 0.0324(8) Uani 1 1 d . . . . .
H1 H 0.6375 0.1964 0.3755 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7546(4) 0.0673(3) 0.3529(3) 0.0382(9) Uani 1 1 d . . . . .
H2 H 0.7748 0.0209 0.3251 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7871(4) 0.1145(2) 0.4279(2) 0.0355(9) Uani 1 1 d . . . . .
C4 C 0.6346(5) 0.0676(3) 0.2451(2) 0.0445(11) Uani 1 1 d . . . . .
C5 C 0.6983(6) 0.0937(4) 0.1993(3) 0.0556(14) Uani 1 1 d . . . . .
C6 C 0.6446(8) 0.0603(5) 0.1224(3) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.6840 0.0754 0.0881 0.091 Uiso 1 1 calc R U . . .
C7 C 0.5378(8) 0.0071(5) 0.0982(3) 0.082(2) Uani 1 1 d . . . . .
H7 H 0.5042 -0.0148 0.0468 0.099 Uiso 1 1 calc R U . . .
C8 C 0.4779(7) -0.0155(4) 0.1448(3) 0.0720(19) Uani 1 1 d . . . . .
H8 H 0.4029 -0.0521 0.1257 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5238(5) 0.0139(3) 0.2208(3) 0.0504(13) Uani 1 1 d . . . . .
C10 C 0.8135(7) 0.1556(4) 0.2282(4) 0.0684(17) Uani 1 1 d . . . . .
H10 H 0.8413 0.1584 0.2778 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8101(8) 0.2406(5) 0.2425(5) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.7790 0.2395 0.1954 0.125 Uiso 1 1 calc R U . . .
H11B H 0.8863 0.2805 0.2618 0.125 Uiso 1 1 calc R U . . .
H11C H 0.7630 0.2561 0.2795 0.125 Uiso 1 1 calc R U . . .
C12 C 0.8999(10) 0.1369(7) 0.1787(6) 0.115(4) Uani 1 1 d . . . . .
H12A H 0.9044 0.0835 0.1709 0.172 Uiso 1 1 calc R U . . .
H12B H 0.9735 0.1792 0.2037 0.172 Uiso 1 1 calc R U . . .
H12C H 0.8771 0.1362 0.1301 0.172 Uiso 1 1 calc R U . . .
C13 C 0.4517(5) -0.0118(3) 0.2701(3) 0.0533(13) Uani 1 1 d . . . . .
H13 H 0.4989 0.0118 0.3213 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3546(7) 0.0230(5) 0.2777(5) 0.0795(19) Uani 1 1 d . . . . .
H14A H 0.3854 0.0827 0.2977 0.119 Uiso 1 1 calc R U . . .
H14B H 0.3101 0.0078 0.3119 0.119 Uiso 1 1 calc R U . . .
H14C H 0.3068 0.0007 0.2282 0.119 Uiso 1 1 calc R U . . .
C15 C 0.4063(7) -0.1048(4) 0.2415(4) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.3550 -0.1292 0.1931 0.120 Uiso 1 1 calc R U . . .
H15B H 0.3661 -0.1189 0.2779 0.120 Uiso 1 1 calc R U . . .
H15C H 0.4688 -0.1259 0.2353 0.120 Uiso 1 1 calc R U . . .
C16 C 0.7459(3) 0.2419(2) 0.5152(2) 0.0301(8) Uani 1 1 d . . . . .
C17 C 0.8375(4) 0.3141(3) 0.5385(2) 0.0340(8) Uani 1 1 d . . . . .
C18 C 0.8374(4) 0.3796(3) 0.6043(3) 0.0429(10) Uani 1 1 d . . . . .
H18 H 0.8981 0.4298 0.6225 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7513(4) 0.3730(3) 0.6430(3) 0.0483(11) Uani 1 1 d . . . . .
H19 H 0.7525 0.4188 0.6869 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6632(4) 0.3005(3) 0.6186(3) 0.0444(10) Uani 1 1 d . . . . .
H20 H 0.6051 0.2971 0.6467 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6571(4) 0.2326(3) 0.5543(2) 0.0353(9) Uani 1 1 d . . . . .
C22 C 0.9308(4) 0.3236(3) 0.4946(3) 0.0415(10) Uani 1 1 d . . . . .
H22 H 0.9258 0.2679 0.4575 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9138(6) 0.3723(5) 0.4505(4) 0.0727(19) Uani 1 1 d . . . . .
H23A H 0.8396 0.3446 0.4177 0.109 Uiso 1 1 calc R U . . .
H23B H 0.9716 0.3757 0.4199 0.109 Uiso 1 1 calc R U . . .
H23C H 0.9194 0.4275 0.4858 0.109 Uiso 1 1 calc R U . . .
C24 C 1.0469(5) 0.3648(4) 0.5439(4) 0.0608(15) Uani 1 1 d . . . . .
H24A H 1.0559 0.4212 0.5779 0.091 Uiso 1 1 calc R U . . .
H24B H 1.1036 0.3647 0.5122 0.091 Uiso 1 1 calc R U . . .
H24C H 1.0560 0.3350 0.5734 0.091 Uiso 1 1 calc R U . . .
C25 C 0.5549(4) 0.1554(3) 0.5249(3) 0.0434(10) Uani 1 1 d . . . . .
H25 H 0.5745 0.1099 0.4869 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4599(5) 0.1677(4) 0.4861(3) 0.0565(13) Uani 1 1 d . . . . .
H26A H 0.3966 0.1161 0.4625 0.085 Uiso 1 1 calc R U . . .
H26B H 0.4856 0.1852 0.4476 0.085 Uiso 1 1 calc R U . . .
H26C H 0.4362 0.2095 0.5231 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5183(6) 0.1310(5) 0.5867(4) 0.077(2) Uani 1 1 d . . . . .
H27A H 0.5830 0.1303 0.6155 0.116 Uiso 1 1 calc R U . . .
H27B H 0.4609 0.0765 0.5644 0.116 Uiso 1 1 calc R U . . .
H27C H 0.4873 0.1706 0.6201 0.116 Uiso 1 1 calc R U . . .
N1 N 0.6868(3) 0.0984(2) 0.32364(19) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.7384(3) 0.17470(19) 0.44314(19) 0.0302(7) Uani 1 1 d . . . . .
O101 O 1.0570(4) 0.1589(3) 0.4306(3) 0.0781(14) Uani 1 1 d . . . . .
C101 C 1.1720(6) 0.1772(6) 0.4571(7) 0.104(3) Uani 1 1 d . . . . .
H10A H 1.1842 0.1300 0.4622 0.125 Uiso 1 1 calc R U . . .
H10B H 1.1982 0.2249 0.5069 0.125 Uiso 1 1 calc R U . . .
C102 C 1.2322(8) 0.1952(8) 0.4028(7) 0.113(3) Uani 1 1 d . . . . .
H10C H 1.2975 0.1762 0.3990 0.135 Uiso 1 1 calc R U . . .
H10D H 1.2592 0.2547 0.4173 0.135 Uiso 1 1 calc R U . . .
C103 C 1.1524(8) 0.1515(10) 0.3313(7) 0.153(6) Uani 1 1 d . . . . .
H10E H 1.1558 0.0961 0.3033 0.184 Uiso 1 1 calc R U . . .
H10F H 1.1681 0.1815 0.2998 0.184 Uiso 1 1 calc R U . . .
C104 C 1.0422(8) 0.1470(9) 0.3523(5) 0.135(5) Uani 1 1 d . . . . .
H10G H 1.0178 0.1902 0.3475 0.161 Uiso 1 1 calc R U . . .
H10H H 0.9852 0.0932 0.3197 0.161 Uiso 1 1 calc R U . . .
O201 O 0.9647(4) 0.2411(2) 0.6399(2) 0.0624(10) Uani 1 1 d . . . . .
C201 C 0.8962(7) 0.2586(5) 0.6959(4) 0.0738(18) Uani 1 1 d . . . . .
H20A H 0.8163 0.2257 0.6737 0.089 Uiso 1 1 calc R U . . .
H20B H 0.9043 0.3172 0.7179 0.089 Uiso 1 1 calc R U . . .
C202 C 0.9379(11) 0.2363(8) 0.7547(5) 0.120(4) Uani 1 1 d . . . . .
H20C H 0.8877 0.1824 0.7486 0.144 Uiso 1 1 calc R U . . .
H20D H 0.9417 0.2778 0.8057 0.144 Uiso 1 1 calc R U . . .
C203 C 1.0532(9) 0.2336(6) 0.7427(5) 0.101(3) Uani 1 1 d . . . . .
H20E H 1.1101 0.2713 0.7891 0.121 Uiso 1 1 calc R U . . .
H20F H 1.0553 0.1777 0.7275 0.121 Uiso 1 1 calc R U . . .
C204 C 1.0738(6) 0.2603(4) 0.6809(4) 0.078(2) Uani 1 1 d . . . . .
H20G H 1.1157 0.3196 0.7020 0.093 Uiso 1 1 calc R U . . .
H20H H 1.1173 0.2305 0.6478 0.093 Uiso 1 1 calc R U . . .
O301 O 0.5318(4) 0.2517(2) 0.3465(2) 0.0592(10) Uani 1 1 d . . . . .
C301 C 0.4938(7) 0.2449(4) 0.2740(4) 0.0735(19) Uani 1 1 d . . . . .
H30A H 0.4108 0.2253 0.2621 0.088 Uiso 1 1 calc R U . . .
H30B H 0.5203 0.2057 0.2350 0.088 Uiso 1 1 calc R U . . .
C302 C 0.5410(7) 0.3292(4) 0.2759(4) 0.0722(18) Uani 1 1 d . . . . .
H30C H 0.5852 0.3280 0.2360 0.087 Uiso 1 1 calc R U . . .
H30D H 0.4801 0.3502 0.2692 0.087 Uiso 1 1 calc R U . . .
C303 C 0.6149(6) 0.3814(4) 0.3530(4) 0.0675(16) Uani 1 1 d . . . . .
H30E H 0.6939 0.3849 0.3514 0.081 Uiso 1 1 calc R U . . .
H30F H 0.6108 0.4372 0.3741 0.081 Uiso 1 1 calc R U . . .
C304 C 0.5653(6) 0.3358(4) 0.3978(3) 0.0599(15) Uani 1 1 d . . . . .
H30G H 0.6217 0.3485 0.4414 0.072 Uiso 1 1 calc R U . . .
H30H H 0.5000 0.3503 0.4162 0.072 Uiso 1 1 calc R U . . .
O401 O 0.8216(5) -0.0448(3) 0.2064(3) 0.0968(18) Uani 1 1 d D . . . .
C401 C 0.9083(9) -0.0739(6) 0.1804(6) 0.106(3) Uani 1 1 d D . . . .
H40A H 0.9531 -0.0776 0.2207 0.127 Uiso 1 1 calc R U . . .
H40B H 0.9585 -0.0377 0.1619 0.127 Uiso 1 1 calc R U . . .
C402 C 0.8466(13) -0.1602(7) 0.1152(6) 0.138(5) Uani 1 1 d D . . . .
H40C H 0.8473 -0.1584 0.0658 0.166 Uiso 1 1 calc R U . . .
H40D H 0.8820 -0.1999 0.1166 0.166 Uiso 1 1 calc R U . . .
C403 C 0.7362(12) -0.1812(7) 0.1284(7) 0.157(7) Uani 1 1 d D . . . .
H40E H 0.7296 -0.2074 0.1632 0.189 Uiso 1 1 calc R U . . .
H40F H 0.6820 -0.2190 0.0808 0.189 Uiso 1 1 calc R U . . .
C404 C 0.7170(10) -0.1052(6) 0.1611(7) 0.135(5) Uani 1 1 d D . . . .
H40G H 0.6590 -0.1085 0.1923 0.162 Uiso 1 1 calc R U . . .
H40H H 0.6911 -0.0912 0.1213 0.162 Uiso 1 1 calc R U . . .
O501 O 0.971(6) 0.4352(18) 1.000(3) 0.40(4) Uani 0.5 1 d D . P A -1
C501 C 0.997(5) 0.443(3) 0.934(3) 0.24(3) Uani 0.5 1 d D . P A -1
H50A H 0.9286 0.4233 0.8967 0.290 Uiso 0.5 1 calc R U P A -1
H50B H 1.0463 0.4107 0.9121 0.290 Uiso 0.5 1 calc R U P A -1
C502 C 1.060(3) 0.536(3) 0.9618(19) 0.162(18) Uani 0.5 1 d D . P A -1
H50C H 1.1408 0.5516 0.9816 0.195 Uiso 0.5 1 calc R U P A -1
H50D H 1.0511 0.5536 0.9215 0.195 Uiso 0.5 1 calc R U P A -1
C503 C 1.0016(16) 0.5670(13) 1.0196(11) 0.077(5) Uani 0.5 1 d D . P A -1
H50E H 0.9286 0.5659 0.9980 0.092 Uiso 0.5 1 calc R U P A -1
H50F H 1.0461 0.6240 1.0550 0.092 Uiso 0.5 1 calc R U P A -1
C504 C 0.985(2) 0.5146(19) 1.0572(18) 0.109(11) Uani 0.5 1 d D . P A -1
H50G H 1.0515 0.5333 1.0969 0.131 Uiso 0.5 1 calc R U P A -1
H50H H 0.9183 0.5142 1.0803 0.131 Uiso 0.5 1 calc R U P A -1
B101 B 0.2544(4) 0.3843(3) 0.1406(2) 0.0269(8) Uani 1 1 d . . . B -1
C105 C 0.3184(3) 0.4340(2) 0.2291(2) 0.0263(7) Uani 1 1 d . . . B -1
C106 C 0.4260(3) 0.4929(2) 0.2512(2) 0.0310(8) Uani 1 1 d . . . B -1
H106 H 0.4612 0.5060 0.2144 0.037 Uiso 1 1 calc R U . B -1
C107 C 0.4823(4) 0.5325(3) 0.3256(2) 0.0366(9) Uani 1 1 d . . . B -1
C108 C 0.4347(4) 0.5151(3) 0.3804(2) 0.0386(9) Uani 1 1 d . . . B -1
H108 H 0.4730 0.5430 0.4313 0.046 Uiso 1 1 calc R U . B -1
C109 C 0.3293(4) 0.4559(3) 0.3598(2) 0.0356(9) Uani 1 1 d . . . B -1
C110 C 0.2729(3) 0.4159(2) 0.2855(2) 0.0310(8) Uani 1 1 d . . . B -1
H110 H 0.2013 0.3751 0.2727 0.037 Uiso 1 1 calc R U . B -1
C111 C 0.5972(4) 0.5955(3) 0.3453(3) 0.0484(11) Uani 1 1 d . . . B -1
C112 C 0.2753(5) 0.4367(3) 0.4186(3) 0.0471(11) Uani 1 1 d . . . B -1
C113 C 0.2913(3) 0.3027(2) 0.1098(2) 0.0272(7) Uani 1 1 d . . . B -1
C114 C 0.3952(3) 0.3053(2) 0.0881(2) 0.0289(7) Uani 1 1 d . . . B -1
H114 H 0.4420 0.3540 0.0871 0.035 Uiso 1 1 calc R U . B -1
C115 C 0.4317(3) 0.2385(3) 0.0681(2) 0.0328(8) Uani 1 1 d . . . B -1
C116 C 0.3668(4) 0.1661(3) 0.0684(3) 0.0361(9) Uani 1 1 d . . . B -1
H116 H 0.3919 0.1206 0.0542 0.043 Uiso 1 1 calc R U . B -1
C117 C 0.2636(4) 0.1621(2) 0.0900(2) 0.0336(8) Uani 1 1 d . . . B -1
C118 C 0.2279(3) 0.2292(2) 0.1104(2) 0.0310(8) Uani 1 1 d . . . B -1
H118 H 0.1574 0.2249 0.1254 0.037 Uiso 1 1 calc R U . B -1
C119 C 0.5423(4) 0.2426(3) 0.0443(3) 0.0440(10) Uani 1 1 d . . . B -1
C120 C 0.1922(5) 0.0840(3) 0.0901(3) 0.0501(12) Uani 1 1 d . . . B -1
C121 C 0.2905(3) 0.4420(2) 0.0964(2) 0.0293(8) Uani 1 1 d . . . B -1
C122 C 0.3022(4) 0.5246(3) 0.1323(2) 0.0370(9) Uani 1 1 d . . . B -1
H122 H 0.2927 0.5463 0.1830 0.044 Uiso 1 1 calc R U . B -1
C123 C 0.3269(5) 0.5760(3) 0.0974(3) 0.0479(11) Uani 1 1 d . . . B -1
C124 C 0.3396(5) 0.5474(3) 0.0239(3) 0.0481(11) Uani 1 1 d . . . B -1
H124 H 0.3559 0.5828 -0.0003 0.058 Uiso 1 1 calc R U . B -1
C125 C 0.3283(4) 0.4659(3) -0.0143(2) 0.0392(9) Uani 1 1 d . . . B -1
C126 C 0.3036(3) 0.4139(2) 0.0212(2) 0.0316(8) Uani 1 1 d . . . B -1
H126 H 0.2955 0.3580 -0.0063 0.038 Uiso 1 1 calc R U . B -1
C127 C 0.3428(7) 0.6650(3) 0.1418(4) 0.0677(18) Uani 1 1 d . . . B -1
C128 C 0.3388(5) 0.4335(3) -0.0952(3) 0.0493(12) Uani 1 1 d . . . B -1
C129 C 0.1175(3) 0.3601(2) 0.1302(2) 0.0283(7) Uani 1 1 d . . . B -1
C130 C 0.0639(3) 0.4071(2) 0.1797(2) 0.0334(8) Uani 1 1 d . . . B -1
H130 H 0.1079 0.4524 0.2247 0.040 Uiso 1 1 calc R U . B -1
C131 C -0.0518(4) 0.3898(3) 0.1658(3) 0.0383(9) Uani 1 1 d . . . B -1
C132 C -0.1187(4) 0.3244(3) 0.1008(3) 0.0402(10) Uani 1 1 d . . . B -1
H132 H -0.1975 0.3123 0.0909 0.048 Uiso 1 1 calc R U . B -1
C133 C -0.0673(4) 0.2772(3) 0.0505(2) 0.0366(9) Uani 1 1 d . . . B -1
C134 C 0.0480(3) 0.2948(3) 0.0645(2) 0.0317(8) Uani 1 1 d . . . B -1
H134 H 0.0806 0.2617 0.0285 0.038 Uiso 1 1 calc R U . B -1
C135 C -0.1026(4) 0.4433(3) 0.2227(3) 0.0574(15) Uani 1 1 d . . . B -1
C136 C -0.1379(4) 0.2049(4) -0.0200(3) 0.0530(13) Uani 1 1 d . . . B -1
F1A F 0.6386(4) 0.6327(4) 0.4164(3) 0.131(3) Uani 1 1 d . . . B -1
F1B F 0.5990(4) 0.6524(3) 0.3244(3) 0.1078(18) Uani 1 1 d . . . B -1
F1C F 0.6698(3) 0.5644(3) 0.3131(4) 0.123(2) Uani 1 1 d . . . B -1
F2A F 0.3446(4) 0.4345(4) 0.4688(2) 0.0961(16) Uani 1 1 d . . . B -1
F2B F 0.1909(4) 0.3661(3) 0.3910(2) 0.0901(14) Uani 1 1 d . . . B -1
F2C F 0.2287(5) 0.4904(3) 0.4569(3) 0.0937(15) Uani 1 1 d . . . B -1
F3A F 0.6094(2) 0.31766(19) 0.0612(2) 0.0565(8) Uani 1 1 d . . . B -1
F3B F 0.5305(3) 0.2019(3) -0.0298(2) 0.0927(15) Uani 1 1 d . . . B -1
F3C F 0.5989(3) 0.2098(3) 0.0742(3) 0.0929(16) Uani 1 1 d . . . B -1
F4A F 0.2407(11) 0.0592(10) 0.1312(12) 0.113(9) Uani 0.54(3) 1 d . . P B 1
F4B F 0.1632(16) 0.0219(6) 0.0211(6) 0.099(7) Uani 0.54(3) 1 d . . P B 1
F4C F 0.0959(12) 0.0831(8) 0.1083(13) 0.105(9) Uani 0.54(3) 1 d . . P B 1
F4D F 0.2334(14) 0.0270(7) 0.0661(16) 0.108(11) Uani 0.46(3) 1 d . . P B 2
F4E F 0.0933(13) 0.0606(10) 0.0571(14) 0.113(11) Uani 0.46(3) 1 d . . P B 2
F4F F 0.1808(19) 0.0953(8) 0.1593(7) 0.100(8) Uani 0.46(3) 1 d . . P B 2
F5A F 0.2749(7) 0.6788(3) 0.1865(4) 0.156(3) Uani 1 1 d . . . . .
F5B F 0.3306(10) 0.7018(3) 0.1023(3) 0.186(4) Uani 1 1 d . . . . .
F5C F 0.4361(6) 0.7043(3) 0.1857(6) 0.216(5) Uani 1 1 d . . . . .
F6A F 0.4151(4) 0.4858(3) -0.1103(2) 0.1011(17) Uani 1 1 d . . . . .
F6B F 0.2468(4) 0.4139(5) -0.1400(2) 0.136(3) Uani 1 1 d . . . . .
F6C F 0.3653(7) 0.3683(3) -0.1184(2) 0.130(3) Uani 1 1 d . . . . .
F7A F -0.0843(4) 0.4420(2) 0.2900(2) 0.0746(11) Uani 1 1 d . . . . .
F7B F -0.2117(3) 0.4215(3) 0.2030(3) 0.120(2) Uani 1 1 d . . . . .
F7C F -0.0572(4) 0.5217(2) 0.2375(2) 0.0759(11) Uani 1 1 d . . . . .
F8A F -0.1073(13) 0.2164(7) -0.0810(4) 0.084(4) Uani 0.497(18) 1 d . . P B 1
F8B F -0.2395(8) 0.1942(15) -0.0294(10) 0.153(13) Uani 0.497(18) 1 d . . P B 1
F8C F -0.1155(19) 0.1403(5) -0.0297(9) 0.117(9) Uani 0.497(18) 1 d . . P B 1
F8D F -0.2106(14) 0.2210(8) -0.0539(9) 0.108(8) Uani 0.503(18) 1 d . . P B 2
F8E F -0.2109(13) 0.1471(6) -0.0038(5) 0.081(4) Uani 0.503(18) 1 d . . P B 2
F8F F -0.0873(7) 0.1664(14) -0.0661(9) 0.138(11) Uani 0.503(18) 1 d . . P B 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 C3 2.291(4) . ?
Bi1 Br2 2.6346(11) . ?
Bi1 Br1 2.6527(7) . ?
Bi1 O101 2.673(5) . ?
Bi1 O201 2.755(4) . ?
C1 N1 1.328(5) . ?
C1 N2 1.331(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.355(6) . ?
C2 N1 1.389(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.389(5) . ?
C4 C5 1.386(8) . ?
C4 C9 1.398(8) . ?
C4 N1 1.460(5) . ?
C5 C6 1.430(9) . ?
C5 C10 1.492(10) . ?
C6 C7 1.356(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.344(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(7) . ?
C8 H8 0.9500 . ?
C9 C13 1.497(8) . ?
C10 C11 1.534(10) . ?
C10 C12 1.535(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.531(8) . ?
C13 C14 1.547(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(6) . ?
C16 C21 1.410(6) . ?
C16 N2 1.462(5) . ?
C17 C18 1.399(6) . ?
C17 C22 1.518(6) . ?
C18 C19 1.373(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(6) . ?
C22 C24 1.518(7) . ?
C22 C23 1.544(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(7) . ?
C25 C27 1.517(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O101 C101 1.416(8) . ?
O101 C104 1.464(11) . ?
C101 C102 1.442(15) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.461(15) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.471(12) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O201 C204 1.435(8) . ?
O201 C201 1.440(8) . ?
C201 C202 1.501(11) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.509(14) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.503(12) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O301 C304 1.426(7) . ?
O301 C301 1.429(7) . ?
C301 C302 1.518(10) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.514(9) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.507(9) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
O401 C401 1.405(10) . ?
O401 C404 1.433(11) . ?
C401 C402 1.558(15) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.411(18) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.427(12) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
O501 C501 1.41(2) . ?
O501 C504 1.43(2) . ?
C501 C502 1.56(2) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 C503 1.42(2) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.434(18) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
B101 C121 1.634(6) . ?
B101 C113 1.640(5) . ?
B101 C129 1.643(6) . ?
B101 C105 1.643(5) . ?
C105 C110 1.395(6) . ?
C105 C106 1.404(5) . ?
C106 C107 1.392(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.372(7) . ?
C107 C111 1.505(6) . ?
C108 C109 1.388(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.389(6) . ?
C109 C112 1.493(7) . ?
C110 H110 0.9500 . ?
C111 F1A 1.290(7) . ?
C111 F1B 1.293(7) . ?
C111 F1C 1.298(7) . ?
C112 F2A 1.310(6) . ?
C112 F2C 1.321(6) . ?
C112 F2B 1.328(7) . ?
C113 C118 1.397(6) . ?
C113 C114 1.403(5) . ?
C114 C115 1.392(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(6) . ?
C115 C119 1.496(6) . ?
C116 C117 1.392(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.391(6) . ?
C117 C120 1.496(6) . ?
C118 H118 0.9500 . ?
C119 F3C 1.322(6) . ?
C119 F3A 1.324(6) . ?
C119 F3B 1.332(7) . ?
C120 F4C 1.291(11) . ?
C120 F4A 1.292(10) . ?
C120 F4B 1.343(10) . ?
C121 C122 1.397(6) . ?
C121 C126 1.405(6) . ?
C122 C123 1.379(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.372(7) . ?
C123 C127 1.505(7) . ?
C124 C125 1.384(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.395(6) . ?
C125 C128 1.498(6) . ?
C126 H126 0.9500 . ?
C127 F5C 1.255(10) . ?
C127 F5B 1.263(8) . ?
C127 F5A 1.275(9) . ?
C128 F6C 1.288(7) . ?
C128 F6B 1.288(7) . ?
C128 F6A 1.310(7) . ?
C129 C130 1.396(6) . ?
C129 C134 1.402(5) . ?
C130 C131 1.396(6) . ?
C130 H130 0.9500 . ?
C131 C132 1.384(6) . ?
C131 C135 1.506(6) . ?
C132 C133 1.385(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.389(6) . ?
C133 C136 1.503(6) . ?
C134 H134 0.9500 . ?
C135 F7B 1.312(6) . ?
C135 F7C 1.328(7) . ?
C135 F7A 1.347(8) . ?
C136 F8B 1.238(12) . ?
C136 F8C 1.280(13) . ?
C136 F8A 1.364(11) . ?

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
C3 Bi1 Br2 91.17(12) . . ?
C3 Bi1 Br1 89.47(11) . . ?
Br2 Bi1 Br1 92.82(4) . . ?
C3 Bi1 O101 82.24(16) . . ?
Br2 Bi1 O101 173.19(10) . . ?
Br1 Bi1 O101 85.43(12) . . ?
C3 Bi1 O201 105.64(14) . . ?
Br2 Bi1 O201 82.99(10) . . ?
Br1 Bi1 O201 164.34(9) . . ?
O101 Bi1 O201 100.39(15) . . ?
N1 C1 N2 108.8(4) . . ?
N1 C1 H1 125.6 . . ?
N2 C1 H1 125.6 . . ?
C3 C2 N1 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 105.6(3) . . ?
C2 C3 Bi1 125.2(3) . . ?
N2 C3 Bi1 128.8(3) . . ?
C5 C4 C9 124.1(5) . . ?
C5 C4 N1 117.7(5) . . ?
C9 C4 N1 118.2(4) . . ?
C4 C5 C6 115.6(6) . . ?
C4 C5 C10 122.8(5) . . ?
C6 C5 C10 121.5(6) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 121.3(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 116.3(6) . . ?
C4 C9 C13 125.0(4) . . ?
C8 C9 C13 118.7(6) . . ?
C5 C10 C11 110.6(6) . . ?
C5 C10 C12 115.6(7) . . ?
C11 C10 C12 109.1(6) . . ?
C5 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.0(5) . . ?
C9 C13 C14 110.3(5) . . ?
C15 C13 C14 110.7(6) . . ?
C9 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.8(4) . . ?
C17 C16 N2 117.6(4) . . ?
C21 C16 N2 118.5(4) . . ?
C16 C17 C18 116.3(4) . . ?
C16 C17 C22 123.0(4) . . ?
C18 C17 C22 120.7(4) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 116.3(4) . . ?
C20 C21 C25 120.9(4) . . ?
C16 C21 C25 122.6(4) . . ?
C17 C22 C24 113.1(4) . . ?
C17 C22 C23 109.6(4) . . ?
C24 C22 C23 109.8(5) . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.4(5) . . ?
C26 C25 C21 109.4(4) . . ?
C27 C25 C21 112.2(4) . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C21 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C2 108.0(3) . . ?
C1 N1 C4 125.0(4) . . ?
C2 N1 C4 127.1(4) . . ?
C1 N2 C3 109.5(3) . . ?
C1 N2 C16 121.7(3) . . ?
C3 N2 C16 128.8(3) . . ?
C101 O101 C104 108.5(7) . . ?
C101 O101 Bi1 116.1(6) . . ?
C104 O101 Bi1 131.1(5) . . ?
O101 C101 C102 106.9(8) . . ?
O101 C101 H10A 110.3 . . ?
C102 C101 H10A 110.3 . . ?
O101 C101 H10B 110.3 . . ?
C102 C101 H10B 110.3 . . ?
H10A C101 H10B 108.6 . . ?
C101 C102 C103 105.9(9) . . ?
C101 C102 H10C 110.5 . . ?
C103 C102 H10C 110.5 . . ?
C101 C102 H10D 110.5 . . ?
C103 C102 H10D 110.5 . . ?
H10C C102 H10D 108.7 . . ?
C102 C103 C104 104.7(9) . . ?
C102 C103 H10E 110.8 . . ?
C104 C103 H10E 110.8 . . ?
C102 C103 H10F 110.8 . . ?
C104 C103 H10F 110.8 . . ?
H10E C103 H10F 108.9 . . ?
O101 C104 C103 105.8(9) . . ?
O101 C104 H10G 110.6 . . ?
C103 C104 H10G 110.6 . . ?
O101 C104 H10H 110.6 . . ?
C103 C104 H10H 110.6 . . ?
H10G C104 H10H 108.7 . . ?
C204 O201 C201 105.2(5) . . ?
C204 O201 Bi1 110.9(4) . . ?
C201 O201 Bi1 127.4(4) . . ?
O201 C201 C202 105.7(7) . . ?
O201 C201 H20A 110.6 . . ?
C202 C201 H20A 110.6 . . ?
O201 C201 H20B 110.6 . . ?
C202 C201 H20B 110.6 . . ?
H20A C201 H20B 108.7 . . ?
C201 C202 C203 105.5(8) . . ?
C201 C202 H20C 110.6 . . ?
C203 C202 H20C 110.6 . . ?
C201 C202 H20D 110.6 . . ?
C203 C202 H20D 110.6 . . ?
H20C C202 H20D 108.8 . . ?
C204 C203 C202 104.3(7) . . ?
C204 C203 H20E 110.9 . . ?
C202 C203 H20E 110.9 . . ?
C204 C203 H20F 110.9 . . ?
C202 C203 H20F 110.9 . . ?
H20E C203 H20F 108.9 . . ?
O201 C204 C203 105.5(7) . . ?
O201 C204 H20G 110.6 . . ?
C203 C204 H20G 110.6 . . ?
O201 C204 H20H 110.6 . . ?
C203 C204 H20H 110.6 . . ?
H20G C204 H20H 108.8 . . ?
C304 O301 C301 107.4(4) . . ?
O301 C301 C302 107.4(5) . . ?
O301 C301 H30A 110.2 . . ?
C302 C301 H30A 110.2 . . ?
O301 C301 H30B 110.2 . . ?
C302 C301 H30B 110.2 . . ?
H30A C301 H30B 108.5 . . ?
C303 C302 C301 104.2(5) . . ?
C303 C302 H30C 110.9 . . ?
C301 C302 H30C 110.9 . . ?
C303 C302 H30D 110.9 . . ?
C301 C302 H30D 110.9 . . ?
H30C C302 H30D 108.9 . . ?
C304 C303 C302 102.7(6) . . ?
C304 C303 H30E 111.2 . . ?
C302 C303 H30E 111.2 . . ?
C304 C303 H30F 111.2 . . ?
C302 C303 H30F 111.2 . . ?
H30E C303 H30F 109.1 . . ?
O301 C304 C303 104.7(5) . . ?
O301 C304 H30G 110.8 . . ?
C303 C304 H30G 110.8 . . ?
O301 C304 H30H 110.8 . . ?
C303 C304 H30H 110.8 . . ?
H30G C304 H30H 108.9 . . ?
C401 O401 C404 108.2(7) . . ?
O401 C401 C402 104.3(9) . . ?
O401 C401 H40A 110.9 . . ?
C402 C401 H40A 110.9 . . ?
O401 C401 H40B 110.9 . . ?
C402 C401 H40B 110.9 . . ?
H40A C401 H40B 108.9 . . ?
C403 C402 C401 104.1(7) . . ?
C403 C402 H40C 110.9 . . ?
C401 C402 H40C 110.9 . . ?
C403 C402 H40D 110.9 . . ?
C401 C402 H40D 110.9 . . ?
H40C C402 H40D 109.0 . . ?
C402 C403 C404 104.4(12) . . ?
C402 C403 H40E 110.9 . . ?
C404 C403 H40E 110.9 . . ?
C402 C403 H40F 110.9 . . ?
C404 C403 H40F 110.9 . . ?
H40E C403 H40F 108.9 . . ?
C403 C404 O401 106.8(9) . . ?
C403 C404 H40G 110.4 . . ?
O401 C404 H40G 110.4 . . ?
C403 C404 H40H 110.4 . . ?
O401 C404 H40H 110.4 . . ?
H40G C404 H40H 108.6 . . ?
C501 O501 C504 108.6(18) . . ?
O501 C501 C502 104(2) . . ?
O501 C501 H50A 111.0 . . ?
C502 C501 H50A 111.0 . . ?
O501 C501 H50B 111.0 . . ?
C502 C501 H50B 111.0 . . ?
H50A C501 H50B 109.0 . . ?
C503 C502 C501 99.4(18) . . ?
C503 C502 H50C 111.9 . . ?
C501 C502 H50C 111.9 . . ?
C503 C502 H50D 111.9 . . ?
C501 C502 H50D 111.9 . . ?
H50C C502 H50D 109.6 . . ?
C502 C503 C504 105.8(16) . . ?
C502 C503 H50E 110.6 . . ?
C504 C503 H50E 110.6 . . ?
C502 C503 H50F 110.6 . . ?
C504 C503 H50F 110.6 . . ?
H50E C503 H50F 108.7 . . ?
O501 C504 C503 105.5(17) . . ?
O501 C504 H50G 110.6 . . ?
C503 C504 H50G 110.6 . . ?
O501 C504 H50H 110.6 . . ?
C503 C504 H50H 110.6 . . ?
H50G C504 H50H 108.8 . . ?
C121 B101 C113 114.6(3) . . ?
C121 B101 C129 104.2(3) . . ?
C113 B101 C129 111.5(3) . . ?
C121 B101 C105 110.5(3) . . ?
C113 B101 C105 103.4(3) . . ?
C129 B101 C105 112.9(3) . . ?
C110 C105 C106 116.3(3) . . ?
C110 C105 B101 122.2(3) . . ?
C106 C105 B101 121.4(3) . . ?
C107 C106 C105 121.5(4) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C108 C107 C106 121.1(4) . . ?
C108 C107 C111 120.3(4) . . ?
C106 C107 C111 118.6(4) . . ?
C107 C108 C109 118.5(4) . . ?
C107 C108 H108 120.8 . . ?
C109 C108 H108 120.8 . . ?
C108 C109 C110 120.7(4) . . ?
C108 C109 C112 119.4(4) . . ?
C110 C109 C112 119.9(4) . . ?
C109 C110 C105 121.9(4) . . ?
C109 C110 H110 119.0 . . ?
C105 C110 H110 119.0 . . ?
F1A C111 F1B 105.7(5) . . ?
F1A C111 F1C 106.4(6) . . ?
F1B C111 F1C 105.2(6) . . ?
F1A C111 C107 113.6(5) . . ?
F1B C111 C107 112.9(4) . . ?
F1C C111 C107 112.5(4) . . ?
F2A C112 F2C 105.7(5) . . ?
F2A C112 F2B 106.6(5) . . ?
F2C C112 F2B 103.4(5) . . ?
F2A C112 C109 113.8(4) . . ?
F2C C112 C109 112.8(4) . . ?
F2B C112 C109 113.6(4) . . ?
C118 C113 C114 115.6(4) . . ?
C118 C113 B101 122.8(3) . . ?
C114 C113 B101 121.3(3) . . ?
C115 C114 C113 121.9(4) . . ?
C115 C114 H114 119.1 . . ?
C113 C114 H114 119.1 . . ?
C116 C115 C114 121.4(4) . . ?
C116 C115 C119 117.8(4) . . ?
C114 C115 C119 120.8(4) . . ?
C115 C116 C117 117.9(4) . . ?
C115 C116 H116 121.0 . . ?
C117 C116 H116 121.0 . . ?
C118 C117 C116 120.4(4) . . ?
C118 C117 C120 121.1(4) . . ?
C116 C117 C120 118.5(4) . . ?
C117 C118 C113 122.8(4) . . ?
C117 C118 H118 118.6 . . ?
C113 C118 H118 118.6 . . ?
F3C C119 F3A 106.9(4) . . ?
F3C C119 F3B 105.6(5) . . ?
F3A C119 F3B 105.2(4) . . ?
F3C C119 C115 112.6(4) . . ?
F3A C119 C115 113.9(4) . . ?
F3B C119 C115 112.0(4) . . ?
F4C C120 F4A 107.5(10) . . ?
F4C C120 F4B 102.2(10) . . ?
F4A C120 F4B 104.5(10) . . ?
F4C C120 C117 115.6(6) . . ?
F4A C120 C117 114.2(6) . . ?
F4B C120 C117 111.6(6) . . ?
C122 C121 C126 115.4(4) . . ?
C122 C121 B101 119.5(4) . . ?
C126 C121 B101 124.9(3) . . ?
C123 C122 C121 122.9(4) . . ?
C123 C122 H122 118.6 . . ?
C121 C122 H122 118.6 . . ?
C124 C123 C122 120.8(4) . . ?
C124 C123 C127 120.2(4) . . ?
C122 C123 C127 119.0(5) . . ?
C123 C124 C125 118.6(4) . . ?
C123 C124 H124 120.7 . . ?
C125 C124 H124 120.7 . . ?
C124 C125 C126 120.6(4) . . ?
C124 C125 C128 118.9(4) . . ?
C126 C125 C128 120.5(4) . . ?
C125 C126 C121 121.8(4) . . ?
C125 C126 H126 119.1 . . ?
C121 C126 H126 119.1 . . ?
F5C C127 F5B 108.3(8) . . ?
F5C C127 F5A 101.9(8) . . ?
F5B C127 F5A 103.6(7) . . ?
F5C C127 C123 112.7(6) . . ?
F5B C127 C123 114.6(6) . . ?
F5A C127 C123 114.6(5) . . ?
F6C C128 F6B 104.8(6) . . ?
F6C C128 F6A 105.3(6) . . ?
F6B C128 F6A 106.2(5) . . ?
F6C C128 C125 113.9(4) . . ?
F6B C128 C125 112.7(5) . . ?
F6A C128 C125 113.1(4) . . ?
C130 C129 C134 115.8(4) . . ?
C130 C129 B101 123.5(3) . . ?
C134 C129 B101 120.2(3) . . ?
C129 C130 C131 122.5(4) . . ?
C129 C130 H130 118.8 . . ?
C131 C130 H130 118.8 . . ?
C132 C131 C130 120.5(4) . . ?
C132 C131 C135 120.6(4) . . ?
C130 C131 C135 118.9(4) . . ?
C131 C132 C133 118.1(4) . . ?
C131 C132 H132 121.0 . . ?
C133 C132 H132 121.0 . . ?
C132 C133 C134 121.2(4) . . ?
C132 C133 C136 119.3(4) . . ?
C134 C133 C136 119.5(4) . . ?
C133 C134 C129 121.9(4) . . ?
C133 C134 H134 119.1 . . ?
C129 C134 H134 119.1 . . ?
F7B C135 F7C 108.4(5) . . ?
F7B C135 F7A 106.1(6) . . ?
F7C C135 F7A 104.0(4) . . ?
F7B C135 C131 113.2(4) . . ?
F7C C135 C131 112.5(5) . . ?
F7A C135 C131 111.9(5) . . ?
F8B C136 F8C 113.8(13) . . ?
F8B C136 F8A 103.1(13) . . ?
F8C C136 F8A 101.4(10) . . ?
F8B C136 C133 115.8(7) . . ?
F8C C136 C133 111.9(6) . . ?
F8A C136 C133 109.3(6) . . ?

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
C1 H1 O301 0.95 2.10 3.043(5) 169.5 .
C2 H2 O401 0.95 2.38 3.173(6) 140.4 .

_refine_diff_density_max         2.868
_refine_diff_density_min         -3.547
_refine_diff_density_rms         0.106

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_6-2
_database_code_depnum_ccdc_archive 'CCDC 1560216'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 (aIPr)BiBr3*0.5CH2Cl2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Bi Br3 N2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.50 H37 Bi Br3 Cl N2'
_chemical_formula_weight         879.75

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'
Cl Cl 0.3639 0.7018 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1007(2)
_cell_length_b                   35.0892(5)
_cell_length_c                   14.9693(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.8580(10)
_cell_angle_gamma                90
_cell_volume                     6280.21(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    49795
_cell_measurement_theta_min      3.7640
_cell_measurement_theta_max      76.2630

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    16.405
_shelx_estimated_absorpt_T_min   0.067
_shelx_estimated_absorpt_T_max   0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            78548
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.697
_diffrn_reflns_theta_max         76.505
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13121
_reflns_number_gt                13045
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0781P)²+40.3055P] 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         13121
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.18175(2) 0.14017(2) 0.26570(2) 0.02250(8) Uani 1 1 d . . . . .
Bi2 Bi 0.07683(2) 0.06449(2) 0.02196(2) 0.01854(8) Uani 1 1 d . . . . .
Br1 Br 0.30304(7) 0.20740(2) 0.27583(6) 0.03815(18) Uani 1 1 d . . . . .
Br2 Br 0.06684(6) 0.06703(2) 0.22899(5) 0.02956(16) Uani 1 1 d . . . . .
Br4 Br 0.25675(6) 0.11975(2) 0.08524(4) 0.02782(15) Uani 1 1 d . . . . .
Br3 Br 0.09631(6) 0.14931(2) 0.41991(5) 0.03372(16) Uani 1 1 d . . . . .
Br5 Br -0.12888(6) 0.03069(2) -0.03578(6) 0.03538(18) Uani 1 1 d . . . . .
Br6 Br 0.15550(7) 0.06516(2) -0.13424(5) 0.03440(18) Uani 1 1 d . . . . .
N1 N 0.5037(4) 0.07823(15) 0.3338(3) 0.0196(10) Uani 1 1 d . . . . .
N2 N 0.3789(4) 0.09511(15) 0.4160(4) 0.0215(10) Uani 1 1 d . . . . .
N3 N -0.1711(4) 0.15773(14) 0.0222(4) 0.0199(10) Uani 1 1 d . . . . .
N4 N -0.0522(4) 0.14657(14) -0.0683(3) 0.0194(10) Uani 1 1 d . . . . .
C1 C 0.4757(5) 0.07753(18) 0.4169(4) 0.0227(12) Uani 1 1 d . . . . .
H1 H 0.5187 0.0662 0.4685 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4197(5) 0.09757(18) 0.2789(4) 0.0213(11) Uani 1 1 d . . . . .
H2 H 0.4178 0.1025 0.2162 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3404(5) 0.10838(17) 0.3288(4) 0.0207(11) Uani 1 1 d . . . . .
C4 C 0.5996(5) 0.05983(17) 0.3062(4) 0.0214(12) Uani 1 1 d . . . . .
C5 C 0.7023(5) 0.07782(17) 0.3247(4) 0.0214(11) Uani 1 1 d . . . . .
C6 C 0.7937(6) 0.0590(2) 0.2979(5) 0.0283(13) Uani 1 1 d . . . . .
H6 H 0.8661 0.0700 0.3103 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7789(6) 0.0243(2) 0.2534(5) 0.0312(14) Uani 1 1 d . . . . .
H7 H 0.8413 0.0120 0.2343 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6745(7) 0.0074(2) 0.2363(5) 0.0337(15) Uani 1 1 d . . . . .
H8 H 0.6663 -0.0166 0.2063 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5820(6) 0.02460(19) 0.2623(5) 0.0266(13) Uani 1 1 d . . . . .
C10 C 0.7193(6) 0.11644(18) 0.3691(4) 0.0242(12) Uani 1 1 d . . . . .
H10 H 0.6443 0.1266 0.3774 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7716(7) 0.1444(2) 0.3094(6) 0.0380(17) Uani 1 1 d . . . . .
H11A H 0.7816 0.1692 0.3397 0.057 Uiso 1 1 calc R U . . .
H11B H 0.7223 0.1473 0.2514 0.057 Uiso 1 1 calc R U . . .
H11C H 0.8444 0.1347 0.2989 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7915(7) 0.1133(3) 0.4632(5) 0.0379(17) Uani 1 1 d . . . . .
H12A H 0.8012 0.1386 0.4907 0.057 Uiso 1 1 calc R U . . .
H12B H 0.8648 0.1027 0.4569 0.057 Uiso 1 1 calc R U . . .
H12C H 0.7543 0.0965 0.5017 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4688(6) 0.0054(2) 0.2431(7) 0.0417(19) Uani 1 1 d . . . . .
H13 H 0.4155 0.0211 0.2724 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4244(10) 0.0037(4) 0.1441(9) 0.070(3) Uani 1 1 d . . . . .
H14A H 0.3511 -0.0087 0.1351 0.105 Uiso 1 1 calc R U . . .
H14B H 0.4761 -0.0108 0.1129 0.105 Uiso 1 1 calc R U . . .
H14C H 0.4169 0.0296 0.1195 0.105 Uiso 1 1 calc R U . . .
C15 C 0.4725(9) -0.0346(2) 0.2859(8) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.3983 -0.0464 0.2729 0.082 Uiso 1 1 calc R U . . .
H15B H 0.4947 -0.0325 0.3515 0.082 Uiso 1 1 calc R U . . .
H15C H 0.5268 -0.0505 0.2607 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3327(5) 0.0985(2) 0.5003(4) 0.0254(13) Uani 1 1 d . . . . .
C17 C 0.3641(6) 0.1303(2) 0.5543(5) 0.0303(14) Uani 1 1 d . . . . .
C18 C 0.3315(8) 0.1300(2) 0.6398(5) 0.0395(18) Uani 1 1 d . . . . .
H18 H 0.3524 0.1505 0.6801 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2698(9) 0.1003(3) 0.6668(6) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.2491 0.1007 0.7255 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2377(8) 0.0704(2) 0.6098(6) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.1935 0.0505 0.6293 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2681(6) 0.0683(2) 0.5247(5) 0.0320(16) Uani 1 1 d . . . . .
C22 C 0.4280(6) 0.1634(2) 0.5234(5) 0.0316(14) Uani 1 1 d . . . . .
H22 H 0.4236 0.1614 0.4563 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3768(7) 0.2019(2) 0.5444(6) 0.0395(17) Uani 1 1 d . . . . .
H23A H 0.4205 0.2227 0.5233 0.059 Uiso 1 1 calc R U . . .
H23B H 0.3780 0.2043 0.6097 0.059 Uiso 1 1 calc R U . . .
H23C H 0.2994 0.2033 0.5134 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5511(8) 0.1612(3) 0.5652(7) 0.052(2) Uani 1 1 d . . . . .
H24A H 0.5914 0.1829 0.5443 0.077 Uiso 1 1 calc R U . . .
H24B H 0.5833 0.1374 0.5468 0.077 Uiso 1 1 calc R U . . .
H24C H 0.5576 0.1620 0.6312 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2345(7) 0.0352(2) 0.4615(6) 0.0363(16) Uani 1 1 d . . . . .
H25 H 0.2441 0.0434 0.3993 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1115(8) 0.0237(4) 0.4586(8) 0.062(3) Uani 1 1 d . . . . .
H26A H 0.0939 0.0023 0.4167 0.093 Uiso 1 1 calc R U . . .
H26B H 0.0632 0.0454 0.4380 0.093 Uiso 1 1 calc R U . . .
H26C H 0.0989 0.0160 0.5192 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3091(8) 0.0002(2) 0.4854(6) 0.0435(19) Uani 1 1 d . . . . .
H27A H 0.2847 -0.0204 0.4429 0.065 Uiso 1 1 calc R U . . .
H27B H 0.3034 -0.0081 0.5470 0.065 Uiso 1 1 calc R U . . .
H27C H 0.3869 0.0069 0.4815 0.065 Uiso 1 1 calc R U . . .
C28 C -0.1378(5) 0.16879(17) -0.0539(4) 0.0226(12) Uani 1 1 d . . . . .
H28 H -0.1693 0.1890 -0.0918 0.027 Uiso 1 1 calc R U . . .
C29 C -0.1066(5) 0.12709(16) 0.0566(4) 0.0211(11) Uani 1 1 d . . . . .
H29 H -0.1138 0.1138 0.1107 0.025 Uiso 1 1 calc R U . . .
C30 C -0.0312(5) 0.11898(15) 0.0009(4) 0.0177(11) Uani 1 1 d . . . . .
C31 C -0.2671(5) 0.17317(17) 0.0584(4) 0.0210(11) Uani 1 1 d . . . . .
C32 C -0.2536(6) 0.20804(17) 0.1057(4) 0.0237(12) Uani 1 1 d . . . . .
C33 C -0.3463(6) 0.22149(19) 0.1408(5) 0.0287(14) Uani 1 1 d . . . . .
H33 H -0.3410 0.2448 0.1735 0.034 Uiso 1 1 calc R U . . .
C34 C -0.4456(6) 0.2016(2) 0.1289(5) 0.0325(15) Uani 1 1 d . . . . .
H34 H -0.5075 0.2114 0.1536 0.039 Uiso 1 1 calc R U . . .
C35 C -0.4571(6) 0.1675(2) 0.0817(5) 0.0286(13) Uani 1 1 d . . . . .
H35 H -0.5265 0.1543 0.0742 0.034 Uiso 1 1 calc R U . . .
C36 C -0.3671(6) 0.15247(19) 0.0453(4) 0.0262(13) Uani 1 1 d . . . . .
C37 C -0.1429(6) 0.2291(2) 0.1204(5) 0.0318(15) Uani 1 1 d . . . . .
H37 H -0.1076 0.2258 0.0647 0.038 Uiso 1 1 calc R U . . .
C38 C -0.1570(10) 0.2717(3) 0.1347(12) 0.085(5) Uani 1 1 d . . . . .
H38A H -0.0835 0.2840 0.1438 0.127 Uiso 1 1 calc R U . . .
H38B H -0.1933 0.2758 0.1881 0.127 Uiso 1 1 calc R U . . .
H38C H -0.2034 0.2827 0.0815 0.127 Uiso 1 1 calc R U . . .
C39 C -0.0631(8) 0.2121(3) 0.2000(7) 0.054(2) Uani 1 1 d . . . . .
H39A H 0.0078 0.2261 0.2080 0.080 Uiso 1 1 calc R U . . .
H39B H -0.0492 0.1852 0.1876 0.080 Uiso 1 1 calc R U . . .
H39C H -0.0969 0.2140 0.2553 0.080 Uiso 1 1 calc R U . . .
C40 C -0.3792(6) 0.11459(18) -0.0056(4) 0.0253(13) Uani 1 1 d . . . . .
H40 H -0.3123 0.1110 -0.0365 0.030 Uiso 1 1 calc R U . . .
C41 C -0.4842(9) 0.1139(3) -0.0773(6) 0.048(2) Uani 1 1 d . . . . .
H41A H -0.4809 0.1349 -0.1200 0.072 Uiso 1 1 calc R U . . .
H41B H -0.5506 0.1168 -0.0478 0.072 Uiso 1 1 calc R U . . .
H41C H -0.4881 0.0896 -0.1098 0.072 Uiso 1 1 calc R U . . .
C42 C -0.3830(9) 0.0822(2) 0.0607(6) 0.045(2) Uani 1 1 d . . . . .
H42A H -0.3905 0.0580 0.0280 0.067 Uiso 1 1 calc R U . . .
H42B H -0.4471 0.0857 0.0927 0.067 Uiso 1 1 calc R U . . .
H42C H -0.3138 0.0821 0.1044 0.067 Uiso 1 1 calc R U . . .
C43 C 0.0009(5) 0.15244(17) -0.1484(4) 0.0225(12) Uani 1 1 d . . . . .
C44 C 0.0862(6) 0.18002(19) -0.1431(5) 0.0276(13) Uani 1 1 d . . . . .
C45 C 0.1291(6) 0.1873(2) -0.2224(5) 0.0348(16) Uani 1 1 d . . . . .
H45 H 0.1866 0.2058 -0.2220 0.042 Uiso 1 1 calc R U . . .
C46 C 0.0899(7) 0.1682(2) -0.3019(6) 0.0394(18) Uani 1 1 d . . . . .
H46 H 0.1195 0.1740 -0.3555 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0079(7) 0.1408(2) -0.3035(5) 0.0362(17) Uani 1 1 d . . . . .
H47 H -0.0169 0.1275 -0.3581 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0396(6) 0.1321(2) -0.2263(5) 0.0299(14) Uani 1 1 d . . . . .
C49 C 0.1280(6) 0.2013(2) -0.0567(5) 0.0325(15) Uani 1 1 d . . . . .
H49 H 0.1070 0.1864 -0.0050 0.039 Uiso 1 1 calc R U . . .
C50 C 0.0717(8) 0.2407(2) -0.0578(7) 0.0449(19) Uani 1 1 d . . . . .
H50A H 0.0993 0.2542 -0.0014 0.067 Uiso 1 1 calc R U . . .
H50B H -0.0095 0.2374 -0.0633 0.067 Uiso 1 1 calc R U . . .
H50C H 0.0895 0.2555 -0.1092 0.067 Uiso 1 1 calc R U . . .
C51 C 0.2562(8) 0.2058(3) -0.0419(7) 0.050(2) Uani 1 1 d . . . . .
H51A H 0.2802 0.2196 0.0146 0.075 Uiso 1 1 calc R U . . .
H51B H 0.2786 0.2200 -0.0925 0.075 Uiso 1 1 calc R U . . .
H51C H 0.2911 0.1805 -0.0384 0.075 Uiso 1 1 calc R U . . .
C52 C -0.1343(7) 0.1038(2) -0.2286(5) 0.0335(15) Uani 1 1 d . . . . .
H52 H -0.1359 0.0947 -0.1655 0.040 Uiso 1 1 calc R U . . .
C53 C -0.2449(8) 0.1237(3) -0.2620(7) 0.047(2) Uani 1 1 d . . . . .
H53A H -0.3064 0.1054 -0.2632 0.070 Uiso 1 1 calc R U . . .
H53B H -0.2440 0.1336 -0.3231 0.070 Uiso 1 1 calc R U . . .
H53C H -0.2555 0.1448 -0.2213 0.070 Uiso 1 1 calc R U . . .
C54 C -0.1202(9) 0.0690(3) -0.2875(7) 0.049(2) Uani 1 1 d . . . . .
H54A H -0.1832 0.0515 -0.2864 0.074 Uiso 1 1 calc R U . . .
H54B H -0.0501 0.0560 -0.2640 0.074 Uiso 1 1 calc R U . . .
H54C H -0.1183 0.0773 -0.3498 0.074 Uiso 1 1 calc R U . . .
C1S C 0.5551(10) 0.2610(3) 0.3859(6) 0.055(2) Uani 1 1 d . . . . .
H1S1 H 0.4961 0.2413 0.3730 0.066 Uiso 1 1 calc R U . . .
H1S2 H 0.5454 0.2742 0.4427 0.066 Uiso 1 1 calc R U . . .
Cl1S Cl 0.6903(4) 0.23935(11) 0.3972(2) 0.0923(11) Uani 1 1 d . . . . .
Cl2S Cl 0.5454(4) 0.29324(9) 0.2981(2) 0.0971(14) Uani 1 1 d . . . . .


_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 C3 2.294(6) . ?
Bi1 Br3 2.6899(8) . ?
Bi1 Br1 2.7701(8) . ?
Bi1 Br2 2.9305(7) . ?
Bi1 Br4 3.0642(7) . ?
Bi2 C30 2.310(5) . ?
Bi2 Br6 2.6570(8) . ?
Bi2 Br5 2.7727(7) . ?
Bi2 Br4 2.9600(7) . ?
Bi2 Br2 3.1213(7) . ?
Bi2 Br5 3.3992(7) 3 ?
Br5 Bi2 3.3992(7) 3 ?
N1 C1 1.339(8) . ?
N1 C2 1.382(8) . ?
N1 C4 1.443(8) . ?
N2 C1 1.322(8) . ?
N2 C3 1.397(8) . ?
N2 C16 1.461(8) . ?
N3 C28 1.324(8) . ?
N3 C29 1.381(8) . ?
N3 C31 1.460(8) . ?
N4 C28 1.340(8) . ?
N4 C30 1.412(7) . ?
N4 C43 1.459(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(9) . ?
C2 H2 0.9500 . ?
C4 C5 1.384(9) . ?
C4 C9 1.401(9) . ?
C5 C6 1.398(9) . ?
C5 C10 1.510(8) . ?
C6 C7 1.386(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(10) . ?
C8 H8 0.9500 . ?
C9 C13 1.513(10) . ?
C10 C11 1.529(10) . ?
C10 C12 1.542(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.497(15) . ?
C13 C15 1.543(13) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(11) . ?
C16 C21 1.398(10) . ?
C17 C18 1.395(10) . ?
C17 C22 1.506(10) . ?
C18 C19 1.377(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(11) . ?
C20 H20 0.9500 . ?
C21 C25 1.514(12) . ?
C22 C24 1.526(12) . ?
C22 C23 1.539(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.532(11) . ?
C25 C26 1.536(12) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 C30 1.358(9) . ?
C29 H29 0.9500 . ?
C31 C36 1.399(9) . ?
C31 C32 1.410(8) . ?
C32 C33 1.392(9) . ?
C32 C37 1.517(10) . ?
C33 C34 1.378(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(10) . ?
C35 H35 0.9500 . ?
C36 C40 1.528(9) . ?
C37 C38 1.522(11) . ?
C37 C39 1.535(12) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.514(10) . ?
C40 C41 1.531(11) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.390(10) . ?
C43 C44 1.408(9) . ?
C44 C45 1.390(10) . ?
C44 C49 1.512(11) . ?
C45 C46 1.385(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(10) . ?
C47 H47 0.9500 . ?
C48 C52 1.514(11) . ?
C49 C50 1.539(11) . ?
C49 C51 1.540(11) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.524(12) . ?
C52 C54 1.530(11) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C1S Cl2S 1.725(10) . ?
C1S Cl1S 1.788(13) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

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
C3 Bi1 Br3 96.45(16) . . ?
C3 Bi1 Br1 89.37(16) . . ?
Br3 Bi1 Br1 97.00(3) . . ?
C3 Bi1 Br2 89.66(16) . . ?
Br3 Bi1 Br2 91.80(2) . . ?
Br1 Bi1 Br2 171.20(2) . . ?
C3 Bi1 Br4 84.65(16) . . ?
Br3 Bi1 Br4 171.73(2) . . ?
Br1 Bi1 Br4 91.21(2) . . ?
Br2 Bi1 Br4 79.996(19) . . ?
C30 Bi2 Br6 98.30(15) . . ?
C30 Bi2 Br5 81.34(14) . . ?
Br6 Bi2 Br5 98.95(3) . . ?
C30 Bi2 Br4 82.79(14) . . ?
Br6 Bi2 Br4 86.00(2) . . ?
Br5 Bi2 Br4 163.90(2) . . ?
C30 Bi2 Br2 90.26(15) . . ?
Br6 Bi2 Br2 161.34(2) . . ?
Br5 Bi2 Br2 98.71(2) . . ?
Br4 Bi2 Br2 78.619(19) . . ?
C30 Bi2 Br5 156.51(14) . 3 ?
Br6 Bi2 Br5 88.52(2) . 3 ?
Br5 Bi2 Br5 75.39(2) . 3 ?
Br4 Bi2 Br5 120.26(2) . 3 ?
Br2 Bi2 Br5 90.15(2) . 3 ?
Bi1 Br2 Bi2 96.97(2) . . ?
Bi2 Br4 Bi1 97.60(2) . . ?
Bi2 Br5 Bi2 104.61(2) . 3 ?
C1 N1 C2 107.1(5) . . ?
C1 N1 C4 125.9(5) . . ?
C2 N1 C4 126.8(5) . . ?
C1 N2 C3 109.4(5) . . ?
C1 N2 C16 119.1(5) . . ?
C3 N2 C16 131.5(5) . . ?
C28 N3 C29 108.7(5) . . ?
C28 N3 C31 125.1(5) . . ?
C29 N3 C31 126.0(5) . . ?
C28 N4 C30 109.7(5) . . ?
C28 N4 C43 119.9(5) . . ?
C30 N4 C43 130.3(5) . . ?
N2 C1 N1 109.4(5) . . ?
N2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C3 C2 N1 109.0(5) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 105.0(5) . . ?
C2 C3 Bi1 121.7(4) . . ?
N2 C3 Bi1 133.2(4) . . ?
C5 C4 C9 124.3(6) . . ?
C5 C4 N1 118.5(5) . . ?
C9 C4 N1 117.3(6) . . ?
C4 C5 C6 116.9(6) . . ?
C4 C5 C10 123.7(6) . . ?
C6 C5 C10 119.4(6) . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 116.6(6) . . ?
C8 C9 C13 120.0(6) . . ?
C4 C9 C13 123.4(6) . . ?
C5 C10 C11 111.1(6) . . ?
C5 C10 C12 110.9(6) . . ?
C11 C10 C12 110.7(6) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 112.5(8) . . ?
C14 C13 C15 111.0(8) . . ?
C9 C13 C15 111.0(7) . . ?
C14 C13 H13 107.3 . . ?
C9 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.6(6) . . ?
C17 C16 N2 117.4(6) . . ?
C21 C16 N2 117.8(6) . . ?
C18 C17 C16 115.7(7) . . ?
C18 C17 C22 121.3(7) . . ?
C16 C17 C22 122.9(6) . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.5(8) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 116.2(8) . . ?
C20 C21 C25 122.1(7) . . ?
C16 C21 C25 121.8(6) . . ?
C17 C22 C24 110.5(7) . . ?
C17 C22 C23 111.8(6) . . ?
C24 C22 C23 111.0(7) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 112.2(7) . . ?
C21 C25 C26 112.7(8) . . ?
C27 C25 C26 109.3(7) . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 108.2(5) . . ?
N3 C28 H28 125.9 . . ?
N4 C28 H28 125.9 . . ?
C30 C29 N3 109.2(5) . . ?
C30 C29 H29 125.4 . . ?
N3 C29 H29 125.4 . . ?
C29 C30 N4 104.2(5) . . ?
C29 C30 Bi2 120.6(4) . . ?
N4 C30 Bi2 134.6(4) . . ?
C36 C31 C32 123.5(6) . . ?
C36 C31 N3 118.4(5) . . ?
C32 C31 N3 118.1(6) . . ?
C33 C32 C31 116.5(6) . . ?
C33 C32 C37 121.7(6) . . ?
C31 C32 C37 121.8(6) . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 121.4(6) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 120.2(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 117.4(6) . . ?
C35 C36 C40 120.2(6) . . ?
C31 C36 C40 122.4(6) . . ?
C32 C37 C38 112.5(7) . . ?
C32 C37 C39 111.0(6) . . ?
C38 C37 C39 110.1(8) . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C36 109.6(6) . . ?
C42 C40 C41 110.0(7) . . ?
C36 C40 C41 111.6(6) . . ?
C42 C40 H40 108.5 . . ?
C36 C40 H40 108.5 . . ?
C41 C40 H40 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.0(6) . . ?
C48 C43 N4 118.3(6) . . ?
C44 C43 N4 117.6(6) . . ?
C45 C44 C43 116.5(7) . . ?
C45 C44 C49 121.2(7) . . ?
C43 C44 C49 122.2(6) . . ?
C46 C45 C44 121.3(7) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C45 120.2(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 121.5(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 116.4(7) . . ?
C43 C48 C52 121.6(6) . . ?
C47 C48 C52 121.9(7) . . ?
C44 C49 C50 110.2(6) . . ?
C44 C49 C51 111.7(7) . . ?
C50 C49 C51 110.2(7) . . ?
C44 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C51 C49 H49 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 109.3(6) . . ?
C48 C52 C54 112.8(7) . . ?
C53 C52 C54 110.2(7) . . ?
C48 C52 H52 108.1 . . ?
C53 C52 H52 108.1 . . ?
C54 C52 H52 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2S C1S Cl1S 107.7(6) . . ?
Cl2S C1S H1S1 110.2 . . ?
Cl1S C1S H1S1 110.2 . . ?
Cl2S C1S H1S2 110.2 . . ?
Cl1S C1S H1S2 110.2 . . ?
H1S1 C1S H1S2 108.5 . . ?

_refine_diff_density_max         3.214
_refine_diff_density_min         -3.916
_refine_diff_density_rms         0.270

_shelxl_version_number           2013-4

