# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_BM49_a
_database_code_depnum_ccdc_archive 'CCDC 2334217'
loop_
_audit_author_name
_audit_author_address
'Sergey Adonin'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 Br9 N2 Sb'
_chemical_formula_weight         1069.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7933(13)
_cell_length_b                   15.7086(12)
_cell_length_c                   7.8096(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1324.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1663
_cell_measurement_theta_min      3.9690
_cell_measurement_theta_max      28.9030

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            3825
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             2350
_reflns_number_gt                2089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.850

_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2350
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.5000 0.0000 0.16584(14) 0.0150(3) Uani 1 2 d S T P . .
C1 C 0.7678(12) 0.8093(8) 0.7222(19) 0.034(4) Uani 1 1 d . . . . .
H1A H 0.7998 0.8172 0.8357 0.052 Uiso 1 1 calc R U . . .
H1B H 0.7634 0.8633 0.6648 0.052 Uiso 1 1 calc R U . . .
H1C H 0.8214 0.7718 0.6595 0.052 Uiso 1 1 calc R U . . .
N1 N 0.5106(9) 0.6593(6) 0.8251(12) 0.022(2) Uani 1 1 d . . . . .
Br1 Br 0.66294(12) 0.02699(7) 0.39735(14) 0.0231(3) Uani 1 1 d . . . . .
Br2 Br 0.44570(12) 0.15787(7) 0.17099(17) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.6404(14) 0.7710(7) 0.7323(15) 0.026(3) Uani 1 1 d . . . . .
Br3 Br 0.33789(13) -0.02703(8) -0.06732(14) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.5374(12) 0.8127(7) 0.6672(16) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.5460 0.8651 0.6131 0.032 Uiso 1 1 calc R U . . .
Br4 Br 0.39851(12) 0.35501(7) 0.34629(17) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.4240(13) 0.7763(8) 0.6833(17) 0.030(3) Uani 1 1 d . . . . .
H4 H 0.3547 0.8045 0.6411 0.037 Uiso 1 1 calc R U . . .
Br5 Br 0.5000 0.5000 0.3484(2) 0.0190(4) Uani 1 2 d S T P . .
C5 C 0.4103(12) 0.6983(9) 0.7613(17) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.3326 0.6730 0.7696 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6235(11) 0.6941(7) 0.8122(15) 0.020(3) Uani 1 1 d . . . . .
H6 H 0.6915 0.6657 0.8581 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5000 0.5000 0.804(2) 0.023(4) Uani 1 2 d S T P . .
H8A H 0.5730 0.5005 0.7313 0.028 Uiso 0.5 1 calc R U P . .
H8B H 0.4270 0.4995 0.7313 0.028 Uiso 0.5 1 calc R U P . .
C7 C 0.4989(15) 0.5779(7) 0.9200(15) 0.029(3) Uani 1 1 d . . . . .
H7A H 0.4221 0.5785 0.9846 0.035 Uiso 1 1 calc R U . . .
H7B H 0.5666 0.5734 1.0011 0.035 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 Br2 2.5486(11) . ?
Sb1 Br2 2.5486(11) 2_655 ?
Sb1 Br1 2.5576(14) 2_655 ?
Sb1 Br1 2.5576(14) . ?
Sb1 Br3 2.5608(14) . ?
Sb1 Br3 2.5608(14) 2_655 ?
C1 C2 1.503(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C6 1.339(14) . ?
N1 C5 1.340(15) . ?
N1 C7 1.484(14) . ?
C2 C6 1.371(16) . ?
C2 C3 1.386(18) . ?
C3 C4 1.356(16) . ?
C3 H3 0.9300 . ?
Br4 Br5 2.5274(12) . ?
C4 C5 1.377(19) . ?
C4 H4 0.9300 . ?
Br5 Br4 2.5274(12) 2_665 ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C7 1.523(14) . ?
C8 C7 1.523(14) 2_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Sb1 Br2 178.19(8) . 2_655 ?
Br2 Sb1 Br1 89.54(4) . 2_655 ?
Br2 Sb1 Br1 89.18(4) 2_655 2_655 ?
Br2 Sb1 Br1 89.18(4) . . ?
Br2 Sb1 Br1 89.54(4) 2_655 . ?
Br1 Sb1 Br1 90.03(6) 2_655 . ?
Br2 Sb1 Br3 90.88(4) . . ?
Br2 Sb1 Br3 90.40(4) 2_655 . ?
Br1 Sb1 Br3 90.31(4) 2_655 . ?
Br1 Sb1 Br3 179.65(5) . . ?
Br2 Sb1 Br3 90.40(4) . 2_655 ?
Br2 Sb1 Br3 90.88(4) 2_655 2_655 ?
Br1 Sb1 Br3 179.65(5) 2_655 2_655 ?
Br1 Sb1 Br3 90.31(4) . 2_655 ?
Br3 Sb1 Br3 89.35(7) . 2_655 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 N1 C5 121.4(11) . . ?
C6 N1 C7 117.8(11) . . ?
C5 N1 C7 120.7(12) . . ?
C6 C2 C3 118.5(13) . . ?
C6 C2 C1 119.9(12) . . ?
C3 C2 C1 121.7(10) . . ?
C4 C3 C2 119.4(11) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.9(13) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
Br4 Br5 Br4 179.27(9) . 2_665 ?
N1 C5 C4 118.9(12) . . ?
N1 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C2 120.9(12) . . ?
N1 C6 H6 119.5 . . ?
C2 C6 H6 119.5 . . ?
C7 C8 C7 106.9(13) . 2_665 ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 2_665 . ?
C7 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 2_665 . ?
H8A C8 H8B 108.6 . . ?
N1 C7 C8 113.2(9) . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.175



####################################################################### 
# 
# 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_BM93_a
_database_code_depnum_ccdc_archive 'CCDC 2334218'
loop_
_audit_author_name
_audit_author_address
'Sergey Adonin'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Br12 N2 Sb2'
_chemical_formula_weight         1472.83

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   22.0906(14)
_cell_length_b                   7.8331(5)
_cell_length_c                   20.5614(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.413(7)
_cell_angle_gamma                90
_cell_volume                     3474.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3273
_cell_measurement_theta_min      4.0140
_cell_measurement_theta_max      28.8960

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.815
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.368
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            8051
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         29.096
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3916
_reflns_number_gt                3314
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3916
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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 0.5000 0.39201(4) 0.7500 0.01227(8) Uani 1 2 d S T P . .
C1 C 0.2451(2) 0.6607(7) 0.7999(3) 0.0494(14) Uani 1 1 d . . . . .
H1A H 0.2494 0.5364 0.8033 0.074 Uiso 1 1 calc R U . . .
H1B H 0.2266 0.6924 0.7538 0.074 Uiso 1 1 calc R U . . .
H1C H 0.2184 0.7002 0.8292 0.074 Uiso 1 1 calc R U . . .
N1 N 0.39032(15) 0.8291(4) 0.90633(16) 0.0198(7) Uani 1 1 d . . . . .
Br1 Br 0.55096(2) 0.61717(5) 0.83130(2) 0.02173(10) Uani 1 1 d . . . . .
Sb2 Sb 0.2500 -0.2500 0.5000 0.01382(9) Uani 1 2 d S . P . .
C2 C 0.30690(19) 0.7412(5) 0.8202(2) 0.0252(10) Uani 1 1 d . . . . .
Br2 Br 0.40669(2) 0.38004(5) 0.80377(2) 0.02023(10) Uani 1 1 d . . . . .
Br3 Br 0.44806(2) 0.16051(5) 0.66826(2) 0.02059(10) Uani 1 1 d . . . . .
C3 C 0.3388(2) 0.8043(5) 0.7744(2) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.3215 0.7935 0.7281 0.033 Uiso 1 1 calc R U . . .
Br5 Br 0.33477(2) -0.09338(5) 0.58108(2) 0.02258(10) Uani 1 1 d . . . . .
C5 C 0.4207(2) 0.8950(5) 0.8615(2) 0.0279(10) Uani 1 1 d . . . . .
H5 H 0.4597 0.9497 0.8762 0.034 Uiso 1 1 calc R U . . .
Br4 Br 0.20607(2) 0.03552(5) 0.45229(2) 0.02395(10) Uani 1 1 d . . . . .
C4 C 0.3955(2) 0.8828(5) 0.7958(2) 0.0327(11) Uani 1 1 d . . . . .
H4 H 0.4168 0.9283 0.7642 0.039 Uiso 1 1 calc R U . . .
Br6 Br 0.31885(2) -0.25898(5) 0.41498(2) 0.02356(10) Uani 1 1 d . . . . .
C6 C 0.33529(18) 0.7542(5) 0.8865(2) 0.0206(9) Uani 1 1 d . . . . .
H6 H 0.3151 0.7086 0.9190 0.025 Uiso 1 1 calc R U . . .
C9 C 0.46987(18) 0.5488(5) 0.9897(2) 0.0219(9) Uani 1 1 d . . . . .
H9A H 0.4411 0.5124 1.0179 0.026 Uiso 1 1 calc R U . . .
H9B H 0.4505 0.5206 0.9429 0.026 Uiso 1 1 calc R U . . .
C8 C 0.47949(19) 0.7406(5) 0.9962(2) 0.0238(9) Uani 1 1 d . . . . .
H8A H 0.5002 0.7674 1.0427 0.029 Uiso 1 1 calc R U . . .
H8B H 0.5075 0.7765 0.9671 0.029 Uiso 1 1 calc R U . . .
C7 C 0.42026(19) 0.8429(5) 0.9782(2) 0.0255(10) Uani 1 1 d . . . . .
H7A H 0.3910 0.8023 1.0051 0.031 Uiso 1 1 calc R U . . .
H7B H 0.4296 0.9644 0.9894 0.031 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 Br1 2.5226(5) 2_656 ?
Sb1 Br1 2.5226(5) . ?
Sb1 Br2 2.5417(4) . ?
Sb1 Br2 2.5417(4) 2_656 ?
Sb1 Br3 2.5692(5) 2_656 ?
Sb1 Br3 2.5692(5) . ?
C1 C2 1.480(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C6 1.332(5) . ?
N1 C5 1.355(5) . ?
N1 C7 1.487(5) . ?
Sb2 Br5 2.5394(4) . ?
Sb2 Br5 2.5394(4) 7_546 ?
Sb2 Br4 2.5488(4) 7_546 ?
Sb2 Br4 2.5488(4) . ?
Sb2 Br6 2.5530(4) . ?
Sb2 Br6 2.5530(4) 7_546 ?
C2 C6 1.376(6) . ?
C2 C3 1.382(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C5 C4 1.349(6) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C9 C9 1.514(8) 5_667 ?
C9 C8 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C7 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 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
Br1 Sb1 Br1 91.28(2) 2_656 . ?
Br1 Sb1 Br2 91.485(14) 2_656 . ?
Br1 Sb1 Br2 91.471(14) . . ?
Br1 Sb1 Br2 91.474(14) 2_656 2_656 ?
Br1 Sb1 Br2 91.486(14) . 2_656 ?
Br2 Sb1 Br2 175.77(2) . 2_656 ?
Br1 Sb1 Br3 179.378(15) 2_656 2_656 ?
Br1 Sb1 Br3 89.257(15) . 2_656 ?
Br2 Sb1 Br3 88.813(14) . 2_656 ?
Br2 Sb1 Br3 88.200(14) 2_656 2_656 ?
Br1 Sb1 Br3 89.257(14) 2_656 . ?
Br1 Sb1 Br3 179.378(15) . . ?
Br2 Sb1 Br3 88.201(14) . . ?
Br2 Sb1 Br3 88.813(14) 2_656 . ?
Br3 Sb1 Br3 90.21(2) 2_656 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 N1 C5 120.8(4) . . ?
C6 N1 C7 121.2(3) . . ?
C5 N1 C7 117.9(3) . . ?
Br5 Sb2 Br5 180.0 . 7_546 ?
Br5 Sb2 Br4 90.299(15) . 7_546 ?
Br5 Sb2 Br4 89.701(14) 7_546 7_546 ?
Br5 Sb2 Br4 89.700(15) . . ?
Br5 Sb2 Br4 90.299(14) 7_546 . ?
Br4 Sb2 Br4 180.0 7_546 . ?
Br5 Sb2 Br6 89.946(13) . . ?
Br5 Sb2 Br6 90.055(14) 7_546 . ?
Br4 Sb2 Br6 90.331(13) 7_546 . ?
Br4 Sb2 Br6 89.666(13) . . ?
Br5 Sb2 Br6 90.056(14) . 7_546 ?
Br5 Sb2 Br6 89.944(14) 7_546 7_546 ?
Br4 Sb2 Br6 89.670(13) 7_546 7_546 ?
Br4 Sb2 Br6 90.332(13) . 7_546 ?
Br6 Sb2 Br6 180.0 . 7_546 ?
C6 C2 C3 117.2(4) . . ?
C6 C2 C1 120.5(4) . . ?
C3 C2 C1 122.3(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C5 N1 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
N1 C5 H5 120.2 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C6 C2 121.9(3) . . ?
N1 C6 H6 119.1 . . ?
C2 C6 H6 119.1 . . ?
C9 C9 C8 112.1(4) 5_667 . ?
C9 C9 H9A 109.2 5_667 . ?
C8 C9 H9A 109.2 . . ?
C9 C9 H9B 109.2 5_667 . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C7 C8 C9 113.9(3) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C7 C8 112.5(3) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.152



####################################################################### 
# 
# 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_BM92_b
_database_code_depnum_ccdc_archive 'CCDC 2334222'
loop_
_audit_author_name
_audit_author_address
'Sergey Adonin'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H24 Br9 N2 Sb'
_chemical_formula_weight         1097.32

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   7.7262(2)
_cell_length_b                   8.7072(4)
_cell_length_c                   11.2299(4)
_cell_angle_alpha                75.662(4)
_cell_angle_beta                 82.363(3)
_cell_angle_gamma                82.661(3)
_cell_volume                     721.91(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2287
_cell_measurement_theta_min      3.9680
_cell_measurement_theta_max      28.4200

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_F_000             506
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    13.419
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            5395
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         29.058
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.538
_diffrn_reflns_point_group_measured_fraction_full 0.685
_reflns_number_total             4160
_reflns_number_gt                3777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.322
_reflns_Friedel_fraction_max     0.262
_reflns_Friedel_fraction_full    0.372

_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.168(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4160
_refine_ls_number_parameters     262
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6135(19) 0.5267(17) 0.9761(12) 0.042(4) Uani 1 1 d . . . . .
H1A H 0.7004 0.6042 0.9475 0.063 Uiso 1 1 calc R U . . .
H1B H 0.6613 0.4358 1.0375 0.063 Uiso 1 1 calc R U . . .
H1C H 0.5064 0.5771 1.0136 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5714(16) 0.4703(15) 0.8688(12) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.5415(16) 0.3146(15) 0.8798(12) 0.031(3) Uani 1 1 d . . . . .
H3 H 0.5444 0.2404 0.9576 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5074(15) 0.2665(15) 0.7780(12) 0.028(3) Uani 1 1 d . . . . .
H4 H 0.4845 0.1597 0.7853 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5068(15) 0.3745(15) 0.6657(12) 0.028(3) Uani 1 1 d . . . . .
H5 H 0.4853 0.3415 0.5949 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5651(16) 0.5750(15) 0.7536(12) 0.026(3) Uani 1 1 d . . . . .
H6 H 0.5816 0.6838 0.7445 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5307(17) 0.6388(15) 0.5336(12) 0.031(3) Uani 1 1 d . . . . .
H7A H 0.4426 0.7301 0.5410 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4945 0.5861 0.4735 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7083(16) 0.6987(13) 0.4868(11) 0.025(3) Uani 1 1 d . . . . .
H8A H 0.7492 0.7406 0.5514 0.030 Uiso 1 1 calc R U . . .
H8B H 0.6957 0.7881 0.4133 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8487(15) 0.5702(13) 0.4520(11) 0.023(3) Uani 1 1 d . . . . .
H9A H 0.8680 0.4841 0.5266 0.028 Uiso 1 1 calc R U . . .
H9B H 0.8056 0.5234 0.3910 0.028 Uiso 1 1 calc R U . . .
C10 C 1.020(2) 0.6370(17) 0.3983(13) 0.038(4) Uani 1 1 d . . . . .
H10A H 1.0008 0.7178 0.3208 0.045 Uiso 1 1 calc R U . . .
H10B H 1.0563 0.6921 0.4568 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1685(16) 0.5167(16) 0.3708(11) 0.029(3) Uani 1 1 d . . . . .
H11A H 1.2788 0.5688 0.3478 0.034 Uiso 1 1 calc R U . . .
H11B H 1.1833 0.4306 0.4461 0.034 Uiso 1 1 calc R U . . .
C12 C 1.037(2) 0.0534(15) 0.2321(16) 0.045(4) Uani 1 1 d . . . . .
H12A H 1.1423 -0.0121 0.2086 0.067 Uiso 1 1 calc R U . . .
H12B H 0.9404 0.0409 0.1875 0.067 Uiso 1 1 calc R U . . .
H12C H 1.0034 0.0192 0.3213 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0982(14) 0.2929(14) 0.2927(11) 0.025(3) Uani 1 1 d . . . . .
H13 H 1.0894 0.2311 0.3754 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0725(16) 0.2265(14) 0.1997(11) 0.027(3) Uani 1 1 d . . . . .
C15 C 1.0847(18) 0.3206(17) 0.0813(13) 0.030(3) Uani 1 1 d . . . . .
H15 H 1.0666 0.2782 0.0142 0.036 Uiso 1 1 calc R U . . .
C16 C 1.1228(18) 0.4757(16) 0.0595(11) 0.038(4) Uani 1 1 d . . . . .
H16 H 1.1302 0.5404 -0.0223 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1495(17) 0.5353(16) 0.1537(11) 0.033(3) Uani 1 1 d . . . . .
H17 H 1.1781 0.6419 0.1381 0.040 Uiso 1 1 calc R U . . .
N1 N 0.5361(13) 0.5248(12) 0.6551(9) 0.022(2) Uani 1 1 d . . . . .
N2 N 1.1363(11) 0.4468(11) 0.2691(8) 0.019(2) Uani 1 1 d . . . . .
Br1 Br -0.19377(16) -0.07501(15) 0.92103(12) 0.0279(3) Uani 1 1 d . . . . .
Br2 Br 0.07603(16) -0.30569(13) 0.72514(11) 0.0235(3) Uani 1 1 d . . . . .
Br3 Br -0.16507(16) 0.06330(14) 0.58456(11) 0.0230(3) Uani 1 1 d . . . . .
Br4 Br 0.02669(15) 0.27739(13) 0.76057(11) 0.0224(3) Uani 1 1 d . . . . .
Br5 Br 0.26986(16) -0.09414(14) 0.90860(11) 0.0253(3) Uani 1 1 d . . . . .
Br6 Br 0.49542(17) 0.81155(15) 0.18455(11) 0.0303(3) Uani 1 1 d . . . . .
Br7 Br 0.53405(16) 1.06426(14) 0.24874(11) 0.0219(2) Uani 1 1 d . . . . .
Br8 Br 0.58799(16) 1.30747(14) 0.32089(12) 0.0296(3) Uani 1 1 d . . . . .
Br9 Br 0.30493(16) 1.04248(14) 0.57723(11) 0.0230(3) Uani 1 1 d . . . . .
Sb1 Sb 0.05017(12) -0.01492(11) 0.74741(9) 0.01614(15) 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
C1 C2 1.496(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.377(17) . ?
C2 C6 1.389(18) . ?
C3 C4 1.378(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(17) . ?
C4 H4 0.9500 . ?
C5 N1 1.331(15) . ?
C5 H5 0.9500 . ?
C6 N1 1.340(16) . ?
C6 H6 0.9500 . ?
C7 N1 1.478(15) . ?
C7 C8 1.513(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.541(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.506(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.50(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.482(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.513(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.360(17) . ?
C13 N2 1.362(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(18) . ?
C15 C16 1.374(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.337(18) . ?
C16 H16 0.9500 . ?
C17 N2 1.332(14) . ?
C17 H17 0.9500 . ?
Br1 Sb1 2.5293(15) . ?
Br2 Sb1 2.5852(15) . ?
Br3 Sb1 2.5447(16) . ?
Br4 Sb1 2.5679(14) . ?
Br5 Sb1 2.5559(15) . ?
Br6 Br7 2.5419(17) . ?
Br7 Br8 2.5455(17) . ?
Br9 Sb1 2.5603(14) 1_565 ?
Sb1 Br9 2.5603(14) 1_545 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 118.2(13) . . ?
C3 C2 C1 121.8(12) . . ?
C6 C2 C1 120.0(12) . . ?
C2 C3 C4 119.9(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.3(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.6(13) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 C2 120.9(12) . . ?
N1 C6 H6 119.6 . . ?
C2 C6 H6 119.6 . . ?
N1 C7 C8 110.9(10) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 113.6(9) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 112.0(10) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 115.3(11) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 111.8(11) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 121.0(10) . . ?
C14 C13 H13 119.5 . . ?
N2 C13 H13 119.5 . . ?
C13 C14 C15 117.6(11) . . ?
C13 C14 C12 118.2(12) . . ?
C15 C14 C12 124.2(12) . . ?
C16 C15 C14 120.4(12) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.9(12) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C17 C16 120.7(12) . . ?
N2 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C5 N1 C6 121.0(11) . . ?
C5 N1 C7 119.3(11) . . ?
C6 N1 C7 119.7(10) . . ?
C17 N2 C13 120.4(11) . . ?
C17 N2 C11 119.1(10) . . ?
C13 N2 C11 120.6(9) . . ?
Br6 Br7 Br8 176.41(7) . . ?
Br1 Sb1 Br3 92.21(5) . . ?
Br1 Sb1 Br5 88.56(5) . . ?
Br3 Sb1 Br5 179.19(7) . . ?
Br1 Sb1 Br9 177.99(7) . 1_545 ?
Br3 Sb1 Br9 89.80(5) . 1_545 ?
Br5 Sb1 Br9 89.43(5) . 1_545 ?
Br1 Sb1 Br4 91.56(5) . . ?
Br3 Sb1 Br4 89.19(5) . . ?
Br5 Sb1 Br4 91.07(5) . . ?
Br9 Sb1 Br4 88.61(5) 1_545 . ?
Br1 Sb1 Br2 90.17(5) . . ?
Br3 Sb1 Br2 89.42(5) . . ?
Br5 Sb1 Br2 90.30(5) . . ?
Br9 Sb1 Br2 89.71(5) 1_545 . ?
Br4 Sb1 Br2 177.83(6) . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.178



####################################################################### 
# 
# 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_BM46new_a
_database_code_depnum_ccdc_archive 'CCDC 2334219'
loop_
_audit_author_name
_audit_author_address
'Sergey Adonin'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Br9 N2 Sb'
_chemical_formula_weight         1055.24

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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                   7.4663(5)
_cell_length_b                   9.0838(7)
_cell_length_c                   10.3799(9)
_cell_angle_alpha                112.483(7)
_cell_angle_beta                 95.318(6)
_cell_angle_gamma                98.593(6)
_cell_volume                     634.47(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1616
_cell_measurement_theta_min      4.1900
_cell_measurement_theta_max      27.9360

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_F_000             482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    15.262
_shelx_estimated_absorpt_T_min   0.142
_shelx_estimated_absorpt_T_max   0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            4430
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.674
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2397
_reflns_number_gt                2001
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2397
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 0.5000 1.0000 0.5000 0.01429(18) Uani 1 2 d S . P . .
C1 C 0.4271(9) 0.7859(8) 0.9801(9) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.5064 0.8350 0.9310 0.045 Uiso 1 1 calc R U . . .
H1B H 0.5032 0.7641 1.0503 0.045 Uiso 1 1 calc R U . . .
H1C H 0.3491 0.8608 1.0276 0.045 Uiso 1 1 calc R U . . .
N1 N 0.1450(7) 0.4741(6) 0.6441(6) 0.0165(13) Uani 1 1 d . . . . .
Br1 Br 0.0000 0.0000 0.0000 0.0242(3) Uani 1 2 d S . P . .
Br2 Br 0.15057(9) 0.29612(9) 0.14674(9) 0.0265(2) Uani 1 1 d . . . . .
C2 C 0.3097(8) 0.6306(7) 0.8758(8) 0.0186(16) Uani 1 1 d . . . . .
Br4 Br 0.42081(9) 0.69393(7) 0.34750(8) 0.0236(2) Uani 1 1 d . . . . .
C4 C 0.1271(8) 0.3669(8) 0.8160(8) 0.0221(17) Uani 1 1 d . . . . .
H4 H 0.0816 0.2810 0.8425 0.026 Uiso 1 1 calc R U . . .
Br3 Br 0.73321(9) 0.95258(9) 0.66440(9) 0.0286(2) Uani 1 1 d . . . . .
C3 C 0.2415(8) 0.5052(8) 0.9145(8) 0.0207(16) Uani 1 1 d . . . . .
H3 H 0.2738 0.5151 1.0086 0.025 Uiso 1 1 calc R U . . .
Br5 Br 0.74676(8) 1.03105(7) 0.35109(8) 0.0213(2) Uani 1 1 d . . . . .
C5 C 0.0781(9) 0.3510(8) 0.6816(8) 0.0185(16) Uani 1 1 d . . . . .
H5 H -0.0018 0.2553 0.6144 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2598(8) 0.6087(7) 0.7384(8) 0.0183(16) Uani 1 1 d . . . . .
H6 H 0.3080 0.6913 0.7089 0.022 Uiso 1 1 calc R U . . .
C7 C 0.0843(9) 0.4614(8) 0.5019(8) 0.0212(16) Uani 1 1 d . . . . .
H7A H 0.0533 0.3455 0.4355 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1852 0.5170 0.4710 0.025 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 Br3 2.5229(8) . ?
Sb1 Br3 2.5229(8) 2_676 ?
Sb1 Br4 2.5602(7) 2_676 ?
Sb1 Br4 2.5602(7) . ?
Sb1 Br5 2.5630(6) 2_676 ?
Sb1 Br5 2.5630(6) . ?
C1 C2 1.489(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C6 1.343(8) . ?
N1 C5 1.360(8) . ?
N1 C7 1.459(9) . ?
Br1 Br2 2.5426(8) . ?
Br1 Br2 2.5426(8) 2 ?
C2 C6 1.369(11) . ?
C2 C3 1.390(10) . ?
C4 C5 1.356(10) . ?
C4 C3 1.375(9) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C7 1.534(13) 2_566 ?
C7 H7A 0.9900 . ?
C7 H7B 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
Br3 Sb1 Br3 180.00(3) . 2_676 ?
Br3 Sb1 Br4 90.48(3) . 2_676 ?
Br3 Sb1 Br4 89.52(3) 2_676 2_676 ?
Br3 Sb1 Br4 89.52(3) . . ?
Br3 Sb1 Br4 90.48(3) 2_676 . ?
Br4 Sb1 Br4 180.0 2_676 . ?
Br3 Sb1 Br5 90.12(2) . 2_676 ?
Br3 Sb1 Br5 89.88(3) 2_676 2_676 ?
Br4 Sb1 Br5 89.33(2) 2_676 2_676 ?
Br4 Sb1 Br5 90.67(2) . 2_676 ?
Br3 Sb1 Br5 89.88(3) . . ?
Br3 Sb1 Br5 90.12(2) 2_676 . ?
Br4 Sb1 Br5 90.67(2) 2_676 . ?
Br4 Sb1 Br5 89.33(2) . . ?
Br5 Sb1 Br5 180.0 2_676 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 N1 C5 120.5(6) . . ?
C6 N1 C7 120.2(6) . . ?
C5 N1 C7 119.2(5) . . ?
Br2 Br1 Br2 180.0 . 2 ?
C6 C2 C3 117.5(6) . . ?
C6 C2 C1 120.7(7) . . ?
C3 C2 C1 121.7(7) . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C5 N1 119.1(6) . . ?
C4 C5 H5 120.4 . . ?
N1 C5 H5 120.4 . . ?
N1 C6 C2 122.1(6) . . ?
N1 C6 H6 119.0 . . ?
C2 C6 H6 119.0 . . ?
N1 C7 C7 110.8(7) . 2_566 ?
N1 C7 H7A 109.5 . . ?
C7 C7 H7A 109.5 2_566 . ?
N1 C7 H7B 109.5 . . ?
C7 C7 H7B 109.5 2_566 . ?
H7A C7 H7B 108.1 . . ?

_refine_diff_density_max         1.560
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.235



####################################################################### 
# 
# 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_BM91_a
_database_code_depnum_ccdc_archive 'CCDC 2334221'
loop_
_audit_author_name
_audit_author_address
'Sergey Adonin'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Br9 N2 Sb'
_chemical_formula_weight         1081.28

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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                   7.1919(2)
_cell_length_b                   8.9352(3)
_cell_length_c                   12.0590(4)
_cell_angle_alpha                69.046(3)
_cell_angle_beta                 74.269(3)
_cell_angle_gamma                80.096(3)
_cell_volume                     694.14(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2537
_cell_measurement_theta_min      3.6860
_cell_measurement_theta_max      28.5340

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.587
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    13.953
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            5099
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.389
_diffrn_reflns_theta_max         28.871
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2987
_reflns_number_gt                2542
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2987
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0140(7) 0.0498(6) 0.4332(5) 0.0156(11) Uani 1 1 d . . . . .
H1A H 0.0089 -0.0189 0.3856 0.019 Uiso 1 1 calc R U . . .
H1B H -0.0921 0.1366 0.4221 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2061(7) 0.1225(6) 0.3868(5) 0.0188(12) Uani 1 1 d . . . . .
H2A H 0.2172 0.1807 0.4406 0.023 Uiso 1 1 calc R U . . .
H2B H 0.3124 0.0356 0.3895 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1379(7) 0.3843(6) 0.2416(5) 0.0206(12) Uani 1 1 d . . . . .
H3 H 0.0665 0.4170 0.3091 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3299(7) 0.1854(6) 0.1664(5) 0.0190(12) Uani 1 1 d . . . . .
C5 C 0.1499(8) 0.4895(7) 0.1263(6) 0.0248(13) Uani 1 1 d . . . . .
H5 H 0.0863 0.5947 0.1131 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2560(7) 0.4418(6) 0.0279(5) 0.0233(13) Uani 1 1 d . . . . .
H6 H 0.2660 0.5147 -0.0528 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3477(7) 0.2870(7) 0.0478(5) 0.0205(12) Uani 1 1 d . . . . .
C8 C 0.4636(8) 0.2316(7) -0.0576(6) 0.0264(13) Uani 1 1 d . . . . .
H8A H 0.5891 0.1793 -0.0408 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4845 0.3245 -0.1324 0.040 Uiso 1 1 calc R U . . .
H8C H 0.3923 0.1550 -0.0677 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2264(6) 0.2342(5) 0.2611(4) 0.0194(10) Uani 1 1 d . . . . .
Br1 Br 0.79454(7) 0.35590(6) 0.58678(5) 0.02002(14) Uani 1 1 d . . . . .
Br2 Br 0.60073(7) 0.36398(6) 0.33618(5) 0.01770(14) Uani 1 1 d . . . . .
Br3 Br 0.69682(7) 0.73555(6) 0.35699(5) 0.02190(14) Uani 1 1 d . . . . .
Br4 Br 0.83000(7) 0.13474(6) 0.15815(5) 0.02139(14) Uani 1 1 d . . . . .
Br5 Br 1.0000 0.0000 0.0000 0.01737(17) Uani 1 2 d S . P . .
Sb1 Sb 0.5000 0.5000 0.5000 0.01269(12) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.507(7) . ?
C1 C1 1.512(10) 2_556 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.471(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.349(6) . ?
C3 C5 1.361(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.354(6) . ?
C4 C7 1.377(7) . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.513(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Br1 Sb1 2.5574(5) . ?
Br2 Sb1 2.5579(5) . ?
Br3 Sb1 2.5520(6) . ?
Br4 Br5 2.5402(5) . ?
Br5 Br4 2.5402(5) 2_755 ?
Sb1 Br3 2.5520(6) 2_666 ?
Sb1 Br1 2.5574(5) 2_666 ?
Sb1 Br2 2.5579(5) 2_666 ?

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
C2 C1 C1 110.7(5) . 2_556 ?
C2 C1 H1A 109.5 . . ?
C1 C1 H1A 109.5 2_556 . ?
C2 C1 H1B 109.5 . . ?
C1 C1 H1B 109.5 2_556 . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 111.5(4) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C5 120.7(5) . . ?
N1 C3 H3 119.6 . . ?
C5 C3 H3 119.6 . . ?
N1 C4 C7 121.1(5) . . ?
C3 C5 C6 119.5(5) . . ?
C3 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C4 C7 C6 118.1(5) . . ?
C4 C7 C8 120.8(5) . . ?
C6 C7 C8 121.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 N1 C4 120.7(5) . . ?
C3 N1 C2 119.2(4) . . ?
C4 N1 C2 120.1(4) . . ?
Br4 Br5 Br4 180.0 2_755 . ?
Br3 Sb1 Br3 180.0 2_666 . ?
Br3 Sb1 Br1 89.385(17) 2_666 . ?
Br3 Sb1 Br1 90.615(17) . . ?
Br3 Sb1 Br1 90.615(17) 2_666 2_666 ?
Br3 Sb1 Br1 89.385(18) . 2_666 ?
Br1 Sb1 Br1 180.0 . 2_666 ?
Br3 Sb1 Br2 89.943(17) 2_666 2_666 ?
Br3 Sb1 Br2 90.056(17) . 2_666 ?
Br1 Sb1 Br2 89.603(15) . 2_666 ?
Br1 Sb1 Br2 90.397(15) 2_666 2_666 ?
Br3 Sb1 Br2 90.057(17) 2_666 . ?
Br3 Sb1 Br2 89.944(17) . . ?
Br1 Sb1 Br2 90.397(15) . . ?
Br1 Sb1 Br2 89.603(15) 2_666 . ?
Br2 Sb1 Br2 180.000(13) 2_666 . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.189



####################################################################### 
# 
# 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_MP34red_a
_database_code_depnum_ccdc_archive 'CCDC 2334220'
loop_
_audit_author_name
_audit_author_address
'Sergey Adonin'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 Br15 N4 Sb3'
_chemical_formula_weight         1992.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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                   11.2062(2)
_cell_length_b                   15.7756(3)
_cell_length_c                   16.4774(3)
_cell_angle_alpha                114.223(2)
_cell_angle_beta                 95.122(2)
_cell_angle_gamma                106.738(2)
_cell_volume                     2471.12(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7203
_cell_measurement_theta_min      3.6550
_cell_measurement_theta_max      28.8750

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_F_000             1820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    13.782
_shelx_estimated_absorpt_T_min   0.160
_shelx_estimated_absorpt_T_max   0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            18520
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.616
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10747
_reflns_number_gt                8818
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10747
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C -0.4092(6) 0.1712(4) 0.9908(4) 0.0357(15) Uani 1 1 d . . . . .
H1A H -0.3864 0.2426 1.0305 0.054 Uiso 1 1 calc R U . . .
H1B H -0.3613 0.1442 1.0203 0.054 Uiso 1 1 calc R U . . .
H1C H -0.5014 0.1371 0.9806 0.054 Uiso 1 1 calc R U . . .
C2 C -0.3767(5) 0.1557(4) 0.9019(4) 0.0206(12) Uani 1 1 d . . . . .
C3 C -0.4046(5) 0.2079(4) 0.8564(3) 0.0208(12) Uani 1 1 d . . . . .
H3 H -0.4405 0.2574 0.8844 0.025 Uiso 1 1 calc R U . . .
C4 C -0.3806(4) 0.1882(3) 0.7716(3) 0.0165(11) Uani 1 1 d . . . . .
H4 H -0.4006 0.2237 0.7410 0.020 Uiso 1 1 calc R U . . .
C5 C -0.2955(4) 0.0691(3) 0.7752(3) 0.0162(11) Uani 1 1 d . . . . .
H5 H -0.2559 0.0221 0.7475 0.019 Uiso 1 1 calc R U . . .
C6 C -0.3193(5) 0.0872(3) 0.8594(3) 0.0188(12) Uani 1 1 d . . . . .
H6 H -0.2961 0.0523 0.8896 0.023 Uiso 1 1 calc R U . . .
C7 C -0.3118(4) 0.0914(4) 0.6366(3) 0.0185(11) Uani 1 1 d . . . . .
H7A H -0.3784 0.1027 0.6029 0.022 Uiso 1 1 calc R U . . .
H7B H -0.3250 0.0197 0.6050 0.022 Uiso 1 1 calc R U . . .
C8 C -0.1803(4) 0.1509(3) 0.6333(3) 0.0164(11) Uani 1 1 d . . . . .
H8A H -0.1783 0.1348 0.5688 0.020 Uiso 1 1 calc R U . . .
H8B H -0.1650 0.2229 0.6670 0.020 Uiso 1 1 calc R U . . .
C9 C -0.0628(4) 0.0411(3) 0.6277(3) 0.0165(11) Uani 1 1 d . . . . .
H9 H -0.1203 -0.0065 0.5704 0.020 Uiso 1 1 calc R U . . .
C10 C 0.0342(5) 0.0197(4) 0.6628(4) 0.0207(12) Uani 1 1 d . . . . .
H10 H 0.0428 -0.0428 0.6297 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1191(5) 0.0883(4) 0.7458(4) 0.0190(11) Uani 1 1 d . . . . .
C12 C 0.2273(5) 0.0688(4) 0.7854(4) 0.0267(13) Uani 1 1 d . . . . .
H12A H 0.2076 -0.0032 0.7593 0.040 Uiso 1 1 calc R U . . .
H12B H 0.2391 0.0971 0.8520 0.040 Uiso 1 1 calc R U . . .
H12C H 0.3061 0.0996 0.7708 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1007(5) 0.1787(4) 0.7922(4) 0.0218(12) Uani 1 1 d . . . . .
H13 H 0.1567 0.2275 0.8498 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0036(4) 0.1974(3) 0.7557(3) 0.0191(11) Uani 1 1 d . . . . .
H14 H -0.0078 0.2590 0.7879 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5839(6) 0.6535(5) 0.9696(4) 0.0389(16) Uani 1 1 d . . . . .
H15A H 0.6088 0.6075 0.9871 0.058 Uiso 1 1 calc R U . . .
H15B H 0.4911 0.6376 0.9619 0.058 Uiso 1 1 calc R U . . .
H15C H 0.6291 0.7219 1.0175 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6185(5) 0.6434(4) 0.8818(4) 0.0220(12) Uani 1 1 d . . . . .
C17 C 0.6673(5) 0.5716(3) 0.8336(4) 0.0210(12) Uani 1 1 d . . . . .
H17 H 0.6832 0.5299 0.8582 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6022(5) 0.7052(4) 0.8439(4) 0.0255(13) Uani 1 1 d . . . . .
H18 H 0.5715 0.7568 0.8761 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6294(5) 0.6930(3) 0.7620(4) 0.0194(12) Uani 1 1 d . . . . .
H19 H 0.6170 0.7356 0.7373 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6930(5) 0.5599(3) 0.7505(4) 0.0208(12) Uani 1 1 d . . . . .
H20 H 0.7243 0.5090 0.7174 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6919(5) 0.6011(4) 0.6229(3) 0.0202(12) Uani 1 1 d . . . . .
H21A H 0.6291 0.6188 0.5930 0.024 Uiso 1 1 calc R U . . .
H21B H 0.6740 0.5291 0.5862 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8265(4) 0.6593(4) 0.6232(4) 0.0236(12) Uani 1 1 d . . . . .
H22A H 0.8306 0.6470 0.5597 0.028 Uiso 1 1 calc R U . . .
H22B H 0.8449 0.7314 0.6602 0.028 Uiso 1 1 calc R U . . .
C23 C 0.9311(5) 0.5401(4) 0.6150(4) 0.0243(12) Uani 1 1 d . . . . .
H23 H 0.8708 0.4938 0.5585 0.029 Uiso 1 1 calc R U . . .
C24 C 1.0215(5) 0.5134(4) 0.6487(4) 0.0274(13) Uani 1 1 d . . . . .
H24 H 1.0240 0.4487 0.6154 0.033 Uiso 1 1 calc R U . . .
C25 C 1.0106(5) 0.6975(4) 0.7413(4) 0.0243(12) Uani 1 1 d . . . . .
H25 H 1.0062 0.7618 0.7734 0.029 Uiso 1 1 calc R U . . .
C26 C 1.1012(5) 0.6731(4) 0.7764(4) 0.0269(13) Uani 1 1 d . . . . .
H26 H 1.1602 0.7207 0.8331 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1100(5) 0.5798(4) 0.7312(4) 0.0243(12) Uani 1 1 d . . . . .
C28 C 1.2116(5) 0.5521(5) 0.7690(4) 0.0409(16) Uani 1 1 d . . . . .
H28A H 1.1851 0.4795 0.7414 0.061 Uiso 1 1 calc R U . . .
H28B H 1.2234 0.5794 0.8356 0.061 Uiso 1 1 calc R U . . .
H28C H 1.2925 0.5795 0.7548 0.061 Uiso 1 1 calc R U . . .
N1 N -0.3281(3) 0.1180(3) 0.7309(3) 0.0132(9) Uani 1 1 d . . . . .
N2 N -0.0768(3) 0.1289(3) 0.6740(3) 0.0133(9) Uani 1 1 d . . . . .
N3 N 0.6740(4) 0.6203(3) 0.7154(3) 0.0148(9) Uani 1 1 d . . . . .
N4 N 0.9261(4) 0.6313(3) 0.6609(3) 0.0181(9) Uani 1 1 d . . . . .
Br1 Br -0.10913(5) 0.42479(4) 0.83007(3) 0.02376(13) Uani 1 1 d . . . . .
Br2 Br -0.06940(6) 0.32933(4) 0.99260(4) 0.03088(15) Uani 1 1 d . . . . .
Br3 Br 0.20746(5) 0.47846(4) 0.95809(4) 0.03194(14) Uani 1 1 d . . . . .
Br4 Br 0.20730(5) -0.02003(5) 0.95716(4) 0.03515(15) Uani 1 1 d . . . . .
Br5 Br 0.07138(6) 0.17424(4) 1.01534(4) 0.03221(15) Uani 1 1 d . . . . .
Br6 Br 0.10591(5) 0.06907(4) 1.16940(3) 0.02457(13) Uani 1 1 d . . . . .
Br7 Br 0.39525(5) 0.43256(3) 0.60277(3) 0.01976(12) Uani 1 1 d . . . . .
Br8 Br 0.12685(5) 0.21400(4) 0.56651(4) 0.02199(12) Uani 1 1 d . . . . .
Br9 Br 0.34533(5) 0.06362(3) 0.58810(3) 0.02002(12) Uani 1 1 d . . . . .
Br10 Br 0.40742(5) 0.33669(4) 0.77824(3) 0.02210(12) Uani 1 1 d . . . . .
Br11 Br 0.34205(5) 0.17401(3) 0.39019(3) 0.01755(11) Uani 1 1 d . . . . .
Br12 Br 0.67124(5) 0.30700(3) 0.60179(3) 0.01839(11) Uani 1 1 d . . . . .
Br13 Br 0.87348(5) 0.23412(4) 0.42706(4) 0.02484(13) Uani 1 1 d . . . . .
Br14 Br 0.65371(5) 0.36618(3) 0.40526(3) 0.01937(12) Uani 1 1 d . . . . .
Br15 Br 0.59664(5) 0.12427(4) 0.21972(4) 0.03018(14) Uani 1 1 d . . . . .
Sb1 Sb 0.0000 0.5000 1.0000 0.01580(11) Uani 1 2 d S . P . .
Sb2 Sb 0.0000 0.0000 1.0000 0.01583(11) Uani 1 2 d S . P . .
Sb3 Sb 0.62887(3) 0.19926(2) 0.39952(2) 0.01525(8) Uani 1 1 d . . . . .
Sb4 Sb 0.37196(3) 0.25721(2) 0.59845(2) 0.01326(8) 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
C1 C2 1.481(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C6 1.391(7) . ?
C2 C3 1.396(6) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 N1 1.363(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(5) . ?
C5 C6 1.365(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.477(6) . ?
C7 C8 1.522(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.482(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.343(6) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9500 . ?
C11 C13 1.401(7) . ?
C11 C12 1.492(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.359(6) . ?
C13 H13 0.9500 . ?
C14 N2 1.350(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.488(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.382(7) . ?
C16 C18 1.398(7) . ?
C17 C20 1.373(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(7) . ?
C18 H18 0.9500 . ?
C19 N3 1.352(6) . ?
C19 H19 0.9500 . ?
C20 N3 1.356(6) . ?
C20 H20 0.9500 . ?
C21 N3 1.471(6) . ?
C21 C22 1.523(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N4 1.488(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N4 1.344(6) . ?
C23 C24 1.360(6) . ?
C23 H23 0.9500 . ?
C24 C27 1.387(7) . ?
C24 H24 0.9500 . ?
C25 N4 1.347(6) . ?
C25 C26 1.348(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.502(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Br1 Sb1 2.5632(5) . ?
Br2 Sb1 2.5251(5) . ?
Br3 Sb1 2.5586(6) . ?
Br4 Sb2 2.5549(6) . ?
Br5 Sb2 2.5271(5) . ?
Br6 Sb2 2.5603(5) . ?
Br7 Sb4 2.6729(5) . ?
Br8 Sb4 2.5798(6) . ?
Br9 Sb4 2.9127(5) . ?
Br10 Sb4 2.6384(6) . ?
Br12 Sb3 2.9710(6) . ?
Br13 Sb3 2.5937(6) . ?
Br14 Sb3 2.5277(5) . ?
Br15 Sb3 2.6447(6) . ?
Sb1 Br2 2.5251(5) 2_567 ?
Sb1 Br3 2.5586(6) 2_567 ?
Sb1 Br1 2.5632(5) 2_567 ?
Sb2 Br5 2.5272(5) 2_557 ?
Sb2 Br4 2.5550(6) 2_557 ?
Sb2 Br6 2.5603(5) 2_557 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C2 C3 117.3(5) . . ?
C6 C2 C1 121.2(4) . . ?
C3 C2 C1 121.5(5) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
N1 C4 C3 120.5(4) . . ?
N1 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C6 120.3(4) . . ?
N1 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C2 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C2 C6 H6 119.4 . . ?
N1 C7 C8 113.1(4) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C7 111.6(4) . . ?
N2 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C10 120.5(5) . . ?
N2 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C13 117.2(4) . . ?
C10 C11 C12 122.2(5) . . ?
C13 C11 C12 120.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
N2 C14 C13 120.4(4) . . ?
N2 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 117.0(5) . . ?
C17 C16 C15 121.2(5) . . ?
C18 C16 C15 121.8(5) . . ?
C20 C17 C16 120.6(5) . . ?
C20 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C16 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C16 C18 H18 119.3 . . ?
N3 C19 C18 120.1(5) . . ?
N3 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N3 C20 C17 120.5(5) . . ?
N3 C20 H20 119.7 . . ?
C17 C20 H20 119.7 . . ?
N3 C21 C22 113.0(4) . . ?
N3 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N3 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 C21 112.3(4) . . ?
N4 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N4 C23 C24 120.7(5) . . ?
N4 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C27 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C27 C24 H24 119.8 . . ?
N4 C25 C26 120.3(5) . . ?
N4 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C24 C27 C26 116.9(4) . . ?
C24 C27 C28 121.3(5) . . ?
C26 C27 C28 121.8(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 N1 C4 120.2(4) . . ?
C5 N1 C7 119.5(4) . . ?
C4 N1 C7 120.3(4) . . ?
C9 N2 C14 120.7(4) . . ?
C9 N2 C8 119.2(4) . . ?
C14 N2 C8 120.1(4) . . ?
C19 N3 C20 120.2(5) . . ?
C19 N3 C21 120.1(4) . . ?
C20 N3 C21 119.5(4) . . ?
C23 N4 C25 120.3(4) . . ?
C23 N4 C22 120.0(4) . . ?
C25 N4 C22 119.7(4) . . ?
Br2 Sb1 Br2 180.0 . 2_567 ?
Br2 Sb1 Br3 88.979(19) . . ?
Br2 Sb1 Br3 91.02(2) 2_567 . ?
Br2 Sb1 Br3 91.02(2) . 2_567 ?
Br2 Sb1 Br3 88.98(2) 2_567 2_567 ?
Br3 Sb1 Br3 180.0 . 2_567 ?
Br2 Sb1 Br1 89.227(17) . 2_567 ?
Br2 Sb1 Br1 90.774(17) 2_567 2_567 ?
Br3 Sb1 Br1 89.541(18) . 2_567 ?
Br3 Sb1 Br1 90.460(18) 2_567 2_567 ?
Br2 Sb1 Br1 90.772(17) . . ?
Br2 Sb1 Br1 89.227(17) 2_567 . ?
Br3 Sb1 Br1 90.459(18) . . ?
Br3 Sb1 Br1 89.541(18) 2_567 . ?
Br1 Sb1 Br1 180.0 2_567 . ?
Br5 Sb2 Br5 180.0 . 2_557 ?
Br5 Sb2 Br4 91.14(2) . . ?
Br5 Sb2 Br4 88.86(2) 2_557 . ?
Br5 Sb2 Br4 88.86(2) . 2_557 ?
Br5 Sb2 Br4 91.14(2) 2_557 2_557 ?
Br4 Sb2 Br4 180.0 . 2_557 ?
Br5 Sb2 Br6 89.756(17) . 2_557 ?
Br5 Sb2 Br6 90.244(17) 2_557 2_557 ?
Br4 Sb2 Br6 89.952(18) . 2_557 ?
Br4 Sb2 Br6 90.048(18) 2_557 2_557 ?
Br5 Sb2 Br6 90.243(17) . . ?
Br5 Sb2 Br6 89.756(17) 2_557 . ?
Br4 Sb2 Br6 90.048(18) . . ?
Br4 Sb2 Br6 89.952(18) 2_557 . ?
Br6 Sb2 Br6 180.0 2_557 . ?
Br14 Sb3 Br13 93.630(19) . . ?
Br14 Sb3 Br15 88.319(19) . . ?
Br13 Sb3 Br15 93.05(2) . . ?
Br14 Sb3 Br12 84.861(17) . . ?
Br13 Sb3 Br12 86.814(18) . . ?
Br15 Sb3 Br12 173.155(19) . . ?
Br8 Sb4 Br10 94.98(2) . . ?
Br8 Sb4 Br7 87.952(17) . . ?
Br10 Sb4 Br7 90.798(18) . . ?
Br8 Sb4 Br9 91.876(17) . . ?
Br10 Sb4 Br9 90.827(17) . . ?
Br7 Sb4 Br9 178.37(2) . . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.182



