# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

####################################################################### 
# 
# 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_Cmpd1_LCG1_95_A
_database_code_depnum_ccdc_archive 'CCDC 2068214'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            C5H6NSbCl4
_chemical_formula_moiety         'Cl4 Sb, C5 H6 N'
_chemical_formula_sum            'C5 H6 Cl4 N Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         343.66

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.597(6)
_cell_length_b                   8.988(7)
_cell_length_c                   9.242(8)
_cell_angle_alpha                88.53(3)
_cell_angle_beta                 68.29(3)
_cell_angle_gamma                65.01(2)
_cell_volume                     525.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1804
_cell_measurement_theta_min      3.2185
_cell_measurement_theta_max      27.9244
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.074
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324

_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            2441
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.2097
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?

_refine_special_details          
;
;

_reflns_number_total             2441
_reflns_number_gt                1586
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1871
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         2441
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.617
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.74239(11) 0.92423(9) 0.07821(8) 0.0137(3) Uani d . . . 1 . .
Cl Cl1 1.1401(4) 0.7722(3) -0.0640(3) 0.0171(6) Uani d . . . 1 . .
Cl Cl2 0.7314(4) 0.6627(3) 0.0668(3) 0.0201(6) Uani d . . . 1 . .
Cl Cl3 0.2961(4) 1.0567(3) 0.2470(3) 0.0190(6) Uani d . . . 1 . .
Cl Cl4 0.7742(4) 0.9107(4) 0.3298(3) 0.0209(7) Uani d . . . 1 . .
N N1 0.2570(15) 0.7326(13) 0.3795(12) 0.027(3) Uani d . . . 1 . .
H H6 0.255633 0.825796 0.354586 0.033 Uiso calc U . R 1 . .
C C1 0.2892(17) 0.6198(16) 0.2686(13) 0.021(3) Uani d . . . 1 . .
H H1 0.311116 0.642587 0.166321 0.026 Uiso calc U . R 1 . .
C C2 0.2897(18) 0.4700(15) 0.3058(14) 0.022(3) Uani d . . . 1 . .
H H2 0.309455 0.392918 0.229 0.026 Uiso calc U . R 1 . .
C C3 0.2612(18) 0.4340(14) 0.4565(14) 0.019(2) Uani d . . . 1 . .
H H3 0.265929 0.332099 0.482424 0.023 Uiso calc U . R 1 . .
C C4 0.2251(18) 0.5555(16) 0.5681(14) 0.027(3) Uani d . . . 1 . .
H H4 0.199302 0.536032 0.671575 0.032 Uiso calc U . R 1 . .
C C5 0.2265(16) 0.7045(14) 0.5295(14) 0.021(3) Uani d . . . 1 . .
H H5 0.20711 0.783376 0.604447 0.026 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 Cl2 . 2.394(3) ?
Sb1 Cl4 . 2.420(3) ?
Sb1 Cl1 . 2.528(3) ?
Sb1 Cl3 . 2.849(4) ?
N1 C1 . 1.341(14) ?
N1 C5 . 1.354(15) ?
N1 H6 . 0.86 ?
C1 C2 . 1.380(17) ?
C1 H1 . 0.93 ?
C2 C3 . 1.380(16) ?
C2 H2 . 0.93 ?
C3 C4 . 1.388(17) ?
C3 H3 . 0.93 ?
C4 C5 . 1.380(17) ?
C4 H4 . 0.93 ?
C5 H5 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Sb1 Cl4 . . 94.34(11) ?
Cl2 Sb1 Cl1 . . 88.55(10) ?
Cl4 Sb1 Cl1 . . 90.48(11) ?
Cl2 Sb1 Cl3 . . 84.69(10) ?
Cl4 Sb1 Cl3 . . 87.94(10) ?
Cl1 Sb1 Cl3 . . 172.92(9) ?
C1 N1 C5 . . 122.1(11) ?
C1 N1 H6 . . 118.9 ?
C5 N1 H6 . . 118.9 ?
N1 C1 C2 . . 120.1(11) ?
N1 C1 H1 . . 119.9 ?
C2 C1 H1 . . 119.9 ?
C1 C2 C3 . . 120.3(11) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C2 C3 C4 . . 117.6(11) ?
C2 C3 H3 . . 121.2 ?
C4 C3 H3 . . 121.2 ?
C5 C4 C3 . . 121.7(11) ?
C5 C4 H4 . . 119.1 ?
C3 C4 H4 . . 119.1 ?
N1 C5 C4 . . 118.1(11) ?
N1 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?

####################################################################### 
# 
# 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_Cmpd6_LCG1_44_A
_database_code_depnum_ccdc_archive 'CCDC 2068219'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            C5H6NSbI4
_chemical_formula_moiety         'C5 H6 I4 N Sb'
_chemical_formula_sum            'C5 H6 I4 N Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         709.47

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   12.620(5)
_cell_length_b                   13.647(8)
_cell_length_c                   8.046(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.692(16)
_cell_angle_gamma                90
_cell_volume                     1378.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4755
_cell_measurement_theta_min      2.2234
_cell_measurement_theta_max      26.5486
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.072
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224

_exptl_absorpt_coefficient_mu    10.913
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            8915
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
Comment on PLAT342_ALERT_3_B - The low bond precision of C-C bonds is due to disorder of the pyridinium ring (N1 C1 C2 C3) owing to rotation about C1. The pyridinium ring is completed across a reflection plane where C1 and N1 are on a special position. This results in only two crystallographically unique C-C bonds which feature two disordered C atoms upon which the C-C precision is calculated.
;

_reflns_number_total             1401
_reflns_number_gt                1299
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1169
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.245
_refine_ls_number_reflns         1401
_refine_ls_number_parameters     52
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+111.3999P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.577
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
I I -0.4742 1.8119 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.36137(7) 0.76992(7) 0.36684(10) 0.0214(2) Uani d . . . 1 . .
I I2 0.64206(6) 0.91300(6) 0.58154(10) 0.0178(2) Uani d . . . 1 . .
Sb Sb1 0.5 0.91174(9) 0.25 0.0128(3) Uani d T P S 1 . .
N N1 0.5 0.6855(16) 0.75 0.044(4) Uani d TU P S 1 . .
H H4 0.5 0.749966 0.75 0.053 Uiso calc U P R 1 . .
C C1 0.5 0.4877(18) 0.75 0.035(4) Uani d TU P S 1 . .
H H1 0.5 0.418072 0.75 0.042 Uiso calc U P R 1 . .
C C2 0.4171(13) 0.5368(13) 0.812(2) 0.037(3) Uani d U . . 1 . .
H H2 0.359648 0.502279 0.853011 0.045 Uiso calc U . R 1 . .
C C3 0.4204(14) 0.6391(13) 0.813(2) 0.041(3) Uani d U . . 1 . .
H H3 0.365884 0.675415 0.85793 0.049 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Sb1 . 2.8313(15) ?
I2 Sb1 . 3.0630(13) ?
N1 C3 . 1.33(2) ?
N1 C3 2_656 1.33(2) ?
N1 H4 . 0.88 ?
C1 C2 2_656 1.38(2) ?
C1 C2 . 1.38(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.40(3) ?
C2 H2 . 0.95 ?
C3 H3 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 Sb1 I1 2_655 . 93.76(6) ?
I1 Sb1 I2 2_655 2_655 92.42(4) ?
I1 Sb1 I2 . 2_655 88.02(3) ?
I1 Sb1 I2 2_655 . 88.02(3) ?
I1 Sb1 I2 . . 92.42(4) ?
I2 Sb1 I2 2_655 . 179.36(6) ?
C3 N1 C3 . 2_656 123.(2) ?
C3 N1 H4 . . 118.5 ?
C3 N1 H4 2_656 . 118.5 ?
C2 C1 C2 2_656 . 122.(2) ?
C2 C1 H1 2_656 . 119.1 ?
C2 C1 H1 . . 119.1 ?
C1 C2 C3 . . 117.6(18) ?
C1 C2 H2 . . 121.2 ?
C3 C2 H2 . . 121.2 ?
N1 C3 C2 . . 120.0(18) ?
N1 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?

####################################################################### 
# 
# 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_Cmpd8_LCG1_44_C
_database_code_depnum_ccdc_archive 'CCDC 2068221'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            (C5H5NBr)SbI4
_chemical_formula_moiety         'I8 Sb2, 2(C5 H5 Br N)'
_chemical_formula_sum            'C10 H10 Br2 I8 N2 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1576.72

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.4289(11)
_cell_length_b                   20.043(2)
_cell_length_c                   7.5474(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.723(4)
_cell_angle_gamma                90
_cell_volume                     1421.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1964
_cell_measurement_theta_min      2.0318
_cell_measurement_theta_max      28.0727
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    3.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360

_exptl_absorpt_coefficient_mu    13.400
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            57842
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_full        36.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             6899
_reflns_number_gt                6353
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0494
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      1.260
_refine_ls_number_reflns         6899
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.1465P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.232
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1_1 0.08807(2) 0.55117(2) 0.25663(2) 0.00959(3) Uani d . . . 1 . .
I I1_1 0.21881(2) 0.47877(2) 0.60549(2) 0.01045(3) Uani d . . . 1 . .
I I2_1 0.37374(2) 0.56166(2) 0.16279(3) 0.01419(4) Uani d . . . 1 . .
I I3_1 0.07741(2) 0.67868(2) 0.41239(3) 0.01415(4) Uani d . . . 1 . .
I I4_1 -0.03372(2) 0.60315(2) -0.08447(2) 0.01400(4) Uani d . . . 1 . .
N N1_2 0.3900(3) 0.62853(13) 0.7262(4) 0.0168(5) Uani d . . . 1 . .
H H1_2 0.33187 0.59519 0.743105 0.02 Uiso calc U . R 1 . .
Br Br1_2 0.69593(4) 0.80057(2) 0.64267(5) 0.02164(6) Uani d . . . 1 . .
C C2_2 0.5128(4) 0.61520(15) 0.6559(4) 0.0180(5) Uani d . . . 1 . .
H H2_2 0.534784 0.570815 0.623474 0.022 Uiso calc U . R 1 . .
C C3_2 0.6075(3) 0.66638(15) 0.6309(4) 0.0164(5) Uani d . . . 1 . .
H H3_2 0.695796 0.657867 0.583032 0.02 Uiso calc U . R 1 . .
C C4_2 0.5697(3) 0.73051(14) 0.6776(4) 0.0131(4) Uani d . . . 1 . .
C C5_2 0.4407(3) 0.74343(14) 0.7486(4) 0.0143(5) Uani d . . . 1 . .
H H5_2 0.415285 0.787499 0.779874 0.017 Uiso calc U . R 1 . .
C C6_2 0.3509(3) 0.69031(15) 0.7723(4) 0.0157(5) Uani d . . . 1 . .
H H6_2 0.262267 0.697332 0.820823 0.019 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1_1 I3_1 . 2.8183(4) ?
Sb1_1 I2_1 . 2.8487(4) ?
Sb1_1 I4_1 . 2.9232(3) ?
Sb1_1 I1_1 . 3.1660(3) ?
Sb1_1 I1_1 3_566 3.2111(4) ?
N1_2 C2_2 . 1.340(4) ?
N1_2 C6_2 . 1.346(4) ?
N1_2 H1_2 . 0.88 ?
Br1_2 C4_2 . 1.874(3) ?
C2_2 C3_2 . 1.383(4) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.387(4) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.393(4) ?
C5_2 C6_2 . 1.381(4) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I3_1 Sb1_1 I2_1 . . 95.954(8) ?
I3_1 Sb1_1 I4_1 . . 91.106(9) ?
I2_1 Sb1_1 I4_1 . . 93.765(9) ?
I3_1 Sb1_1 I1_1 . . 95.369(9) ?
I2_1 Sb1_1 I1_1 . . 85.942(8) ?
I4_1 Sb1_1 I1_1 . . 173.515(8) ?
I3_1 Sb1_1 I1_1 . 3_566 88.297(8) ?
I2_1 Sb1_1 I1_1 . 3_566 171.908(8) ?
I4_1 Sb1_1 I1_1 . 3_566 93.032(9) ?
I1_1 Sb1_1 I1_1 . 3_566 86.808(8) ?
Sb1_1 I1_1 Sb1_1 . 3_566 93.191(8) ?
C2_2 N1_2 C6_2 . . 123.3(3) ?
C2_2 N1_2 H1_2 . . 118.3 ?
C6_2 N1_2 H1_2 . . 118.3 ?
N1_2 C2_2 C3_2 . . 119.7(3) ?
N1_2 C2_2 H2_2 . . 120.2 ?
C3_2 C2_2 H2_2 . . 120.2 ?
C2_2 C3_2 C4_2 . . 118.1(3) ?
C2_2 C3_2 H3_2 . . 121.0 ?
C4_2 C3_2 H3_2 . . 121.0 ?
C3_2 C4_2 C5_2 . . 121.4(3) ?
C3_2 C4_2 Br1_2 . . 118.6(2) ?
C5_2 C4_2 Br1_2 . . 120.0(2) ?
C6_2 C5_2 C4_2 . . 118.1(3) ?
C6_2 C5_2 H5_2 . . 121.0 ?
C4_2 C5_2 H5_2 . . 121.0 ?
N1_2 C6_2 C5_2 . . 119.5(3) ?
N1_2 C6_2 H6_2 . . 120.3 ?
C5_2 C6_2 H6_2 . . 120.3 ?

####################################################################### 
# 
# 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_Cmpd7_LCG1_90_B
_database_code_depnum_ccdc_archive 'CCDC 2068220'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'I8 Sb2, 2(C5 H5 Cl N)'
_chemical_formula_sum            'C10 H10 Cl2 I8 N2 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1487.82

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.3888(9)
_cell_length_b                   19.8733(19)
_cell_length_c                   7.5373(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.342(4)
_cell_angle_gamma                90
_cell_volume                     1400.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1726
_cell_measurement_theta_min      2.0459
_cell_measurement_theta_max      27.8922
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.144
_exptl_crystal_density_diffrn    3.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288

_exptl_absorpt_coefficient_mu    10.940
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            40500
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             3463
_reflns_number_gt                3402
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0432
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_restrained_S_all      1.334
_refine_ls_number_reflns         3463
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0078P)²+4.3718P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1_1 0.08612(2) 0.44798(2) 0.25609(3) 0.01019(5) Uani d . . . 1 . .
I I1_1 0.21982(2) 0.52144(2) 0.60832(3) 0.01138(5) Uani d . . . 1 . .
I I2_1 0.37335(2) 0.43777(2) 0.16392(3) 0.01464(6) Uani d . . . 1 . .
I I3_1 0.07635(2) 0.31941(2) 0.41295(3) 0.01495(6) Uani d . . . 1 . .
I I4_1 -0.03703(3) 0.39581(2) -0.08470(3) 0.01491(6) Uani d . . . 1 . .
N N1_2 0.3977(4) 0.37181(16) 0.7255(4) 0.0178(6) Uani d . . . 1 . .
H H1_2 0.33982 0.40591 0.738759 0.021 Uiso calc U . R 1 . .
Cl Cl1_2 0.68763(11) 0.20051(5) 0.65884(16) 0.0275(2) Uani d . . . 1 . .
C C2_2 0.3577(4) 0.31002(19) 0.7748(5) 0.0175(7) Uani d . . . 1 . .
H H2_2 0.268571 0.30402 0.823046 0.021 Uiso calc U . R 1 . .
C C3_2 0.4450(4) 0.25578(18) 0.7557(5) 0.0159(7) Uani d . . . 1 . .
H H3_2 0.417607 0.211886 0.789106 0.019 Uiso calc U . R 1 . .
C C4_2 0.5749(4) 0.26692(18) 0.6859(5) 0.0153(7) Uani d . . . 1 . .
C C5_2 0.6157(4) 0.3309(2) 0.6370(5) 0.0185(7) Uani d . . . 1 . .
H H5_2 0.705299 0.338312 0.591088 0.022 Uiso calc U . R 1 . .
C C6_2 0.5224(4) 0.38349(19) 0.6569(5) 0.0199(8) Uani d . . . 1 . .
H H6_2 0.546302 0.427737 0.622309 0.024 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1_1 I3_1 . 2.8205(4) ?
Sb1_1 I2_1 . 2.8539(4) ?
Sb1_1 I4_1 . 2.9081(3) ?
Sb1_1 I1_1 . 3.1835(3) ?
Sb1_1 I1_1 3_566 3.1956(4) ?
N1_2 C6_2 . 1.344(5) ?
N1_2 C2_2 . 1.347(5) ?
N1_2 H1_2 . 0.88 ?
Cl1_2 C4_2 . 1.716(4) ?
C2_2 C3_2 . 1.370(5) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.390(5) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.388(5) ?
C5_2 C6_2 . 1.381(6) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I3_1 Sb1_1 I2_1 . . 96.084(10) ?
I3_1 Sb1_1 I4_1 . . 91.229(10) ?
I2_1 Sb1_1 I4_1 . . 93.823(10) ?
I3_1 Sb1_1 I1_1 . . 95.251(10) ?
I2_1 Sb1_1 I1_1 . . 85.839(10) ?
I4_1 Sb1_1 I1_1 . . 173.511(10) ?
I3_1 Sb1_1 I1_1 . 3_566 88.448(9) ?
I2_1 Sb1_1 I1_1 . 3_566 171.595(11) ?
I4_1 Sb1_1 I1_1 . 3_566 93.151(10) ?
I1_1 Sb1_1 I1_1 . 3_566 86.702(9) ?
Sb1_1 I1_1 Sb1_1 . 3_566 93.299(9) ?
C6_2 N1_2 C2_2 . . 122.6(3) ?
C6_2 N1_2 H1_2 . . 118.7 ?
C2_2 N1_2 H1_2 . . 118.7 ?
N1_2 C2_2 C3_2 . . 120.2(4) ?
N1_2 C2_2 H2_2 . . 119.9 ?
C3_2 C2_2 H2_2 . . 119.9 ?
C2_2 C3_2 C4_2 . . 118.0(3) ?
C2_2 C3_2 H3_2 . . 121.0 ?
C4_2 C3_2 H3_2 . . 121.0 ?
C5_2 C4_2 C3_2 . . 121.4(3) ?
C5_2 C4_2 Cl1_2 . . 119.0(3) ?
C3_2 C4_2 Cl1_2 . . 119.7(3) ?
C6_2 C5_2 C4_2 . . 118.1(4) ?
C6_2 C5_2 H5_2 . . 121.0 ?
C4_2 C5_2 H5_2 . . 121.0 ?
N1_2 C6_2 C5_2 . . 119.7(3) ?
N1_2 C6_2 H6_2 . . 120.1 ?
C5_2 C6_2 H6_2 . . 120.1 ?

####################################################################### 
# 
# 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_Cmpd3_ADN1_17_B
_database_code_depnum_ccdc_archive 'CCDC 2068216'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            C5H5NBrSbCl4
_chemical_formula_moiety         'Cl9 Sb2, 3(C5 H5 Br N)'
_chemical_formula_sum            'C15 H15 Br3 Cl9 N3 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1039.59

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6287(10)
_cell_length_b                   12.1886(16)
_cell_length_c                   14.9990(19)
_cell_angle_alpha                105.774(5)
_cell_angle_beta                 92.163(5)
_cell_angle_gamma                94.537(5)
_cell_volume                     1510.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1732
_cell_measurement_theta_min      1.9184
_cell_measurement_theta_max      28.0860
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_size_max          0.722
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.228
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972

_exptl_absorpt_coefficient_mu    6.565
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            21970
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             7493
_reflns_number_gt                6913
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         7493
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+0.8859P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.338
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.71667(2) 0.78496(2) 0.09999(2) 0.00882(4) Uani d . . . 1.0 . .
Cl Cl1 0.91704(7) 0.90106(5) 0.05453(4) 0.01706(12) Uani d . . . 1.0 . .
Cl Cl2 0.94424(7) 0.68476(6) 0.17797(4) 0.01848(13) Uani d . . . 1.0 . .
Cl Cl3 0.70842(8) 0.92954(5) 0.24604(4) 0.01806(13) Uani d . . . 1.0 . .
Cl Cl4 0.52120(7) 0.87218(5) 0.01913(4) 0.01672(12) Uani d . . . 1.0 . .
Sb Sb2 1.19988(2) 0.58016(2) 0.25980(2) 0.00904(4) Uani d . . . 1.0 . .
Cl Cl5 1.18509(7) 0.74452(5) 0.39056(4) 0.01670(12) Uani d . . . 1.0 . .
Cl Cl6 1.00363(7) 0.45963(5) 0.33542(5) 0.01751(12) Uani d . . . 1.0 . .
Cl Cl7 1.41544(7) 0.69025(5) 0.19094(4) 0.01717(12) Uani d . . . 1.0 . .
Cl Cl8 1.40454(7) 0.51364(5) 0.34160(4) 0.01544(12) Uani d . . . 1.0 . .
Br Br1 -0.00573(3) 1.12573(3) 0.40339(2) 0.02764(7) Uani d . . . 1.0 . .
N N1 0.2941(3) 1.03795(19) 0.15303(16) 0.0182(5) Uani d . . . 1.0 . .
H H1 0.354618 1.022109 0.106138 0.022 Uiso calc U . R 1.0 . .
C C1 0.2603(3) 0.9580(2) 0.1966(2) 0.0211(6) Uani d . . . 1.0 . .
H H2 0.300712 0.885647 0.176545 0.025 Uiso calc U . R 1.0 . .
C C2 0.1670(3) 0.9802(2) 0.2707(2) 0.0199(5) Uani d . . . 1.0 . .
H H3 0.140984 0.923617 0.30181 0.024 Uiso calc U . R 1.0 . .
C C3 0.1120(3) 1.0876(2) 0.29881(17) 0.0154(5) Uani d . . . 1.0 . .
C C4 0.1468(3) 1.1686(2) 0.25139(18) 0.0172(5) Uani d . . . 1.0 . .
H H4 0.107083 1.241379 0.269532 0.021 Uiso calc U . R 1.0 . .
C C5 0.2399(3) 1.1414(2) 0.17749(19) 0.0185(5) Uani d . . . 1.0 . .
H H5 0.265704 1.195543 0.14404 0.022 Uiso calc U . R 1.0 . .
Br Br2 0.45966(3) 0.89127(2) 0.58616(2) 0.01823(6) Uani d . . . 1.0 . .
N N2 0.7770(2) 0.64160(19) 0.41571(15) 0.0160(4) Uani d . . . 1.0 . .
H H6 0.842831 0.59614 0.384817 0.019 Uiso calc U . R 1.0 . .
C C6 0.7289(3) 0.6252(2) 0.49535(19) 0.0166(5) Uani d . . . 1.0 . .
H H7 0.763476 0.564208 0.516755 0.02 Uiso calc U . R 1.0 . .
C C7 0.6290(3) 0.6972(2) 0.54611(18) 0.0158(5) Uani d . . . 1.0 . .
H H8 0.592791 0.686286 0.602402 0.019 Uiso calc U . R 1.0 . .
C C8 0.5830(3) 0.7854(2) 0.51317(18) 0.0138(5) Uani d . . . 1.0 . .
C C9 0.6291(3) 0.7989(2) 0.42912(18) 0.0173(5) Uani d . . . 1.0 . .
H H9 0.593095 0.857582 0.405242 0.021 Uiso calc U . R 1.0 . .
C C10 0.7289(3) 0.7245(2) 0.38121(19) 0.0186(5) Uani d . . . 1.0 . .
H H10 0.763716 0.731891 0.323617 0.022 Uiso calc U . R 1.0 . .
Br Br3A 0.7146(7) 0.1915(7) 0.2141(7) 0.0461(15) Uani d . P . 0.386(13) A 1
Br Br3B 0.6870(2) 0.2269(3) 0.24084(15) 0.0287(4) Uani d . P . 0.614(13) A 2
N N3 0.7569(3) 0.4314(2) 0.03015(17) 0.0213(5) Uani d . . . 1.0 . .
H H11 0.766622 0.472271 -0.009801 0.026 Uiso calc U . R 1.0 . .
C C11 0.8485(3) 0.3473(3) 0.0252(2) 0.0253(6) Uani d . . . 1.0 . .
H H12 0.92271 0.332222 -0.020831 0.03 Uiso calc U . R 1.0 . .
C C12 0.8354(3) 0.2827(3) 0.0866(2) 0.0255(6) Uani d . . . 1.0 . .
H H13 0.90106 0.223177 0.08465 0.031 Uiso calc U . R 1.0 . .
C C13 0.7253(3) 0.3058(2) 0.1513(2) 0.0204(6) Uani d . . . 1.0 . .
C C14 0.6328(3) 0.3935(3) 0.1557(2) 0.0229(6) Uani d . . . 1.0 . .
H H14 0.55787 0.41026 0.201112 0.027 Uiso calc U . R 1.0 . .
C C15 0.6512(3) 0.4559(2) 0.0932(2) 0.0233(6) Uani d . . . 1.0 . .
H H15 0.588399 0.516934 0.094733 0.028 Uiso calc U . R 1.0 . .
Cl Cl9 0.75815(7) 0.61543(5) -0.08146(4) 0.01502(12) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 Cl1 . 2.3840(6) ?
Sb1 Cl3 . 2.4170(7) ?
Sb1 Cl4 . 2.5053(6) ?
Sb1 Cl2 . 2.7745(7) ?
Sb2 Cl5 . 2.4082(7) ?
Sb2 Cl8 . 2.4260(6) ?
Sb2 Cl7 . 2.6135(7) ?
Sb2 Cl6 . 2.6400(7) ?
Br1 C3 . 1.873(3) ?
N1 C1 . 1.333(4) ?
N1 C5 . 1.340(3) ?
N1 H1 . 0.88 ?
C1 C2 . 1.376(4) ?
C1 H2 . 0.95 ?
C2 C3 . 1.389(4) ?
C2 H3 . 0.95 ?
C3 C4 . 1.386(4) ?
C4 C5 . 1.376(4) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
Br2 C8 . 1.880(2) ?
N2 C6 . 1.339(3) ?
N2 C10 . 1.339(3) ?
N2 H6 . 0.88 ?
C6 C7 . 1.378(4) ?
C6 H7 . 0.95 ?
C7 C8 . 1.378(4) ?
C7 H8 . 0.95 ?
C8 C9 . 1.384(4) ?
C9 C10 . 1.377(4) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
Br3A C13 . 1.880(3) ?
Br3B C13 . 1.877(3) ?
N3 C15 . 1.331(4) ?
N3 C11 . 1.331(4) ?
N3 H11 . 0.88 ?
C11 C12 . 1.368(4) ?
C11 H12 . 0.95 ?
C12 C13 . 1.373(4) ?
C12 H13 . 0.95 ?
C13 C14 . 1.373(4) ?
C14 C15 . 1.365(4) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Sb1 Cl3 . . 90.17(2) ?
Cl1 Sb1 Cl4 . . 88.48(2) ?
Cl3 Sb1 Cl4 . . 93.20(2) ?
Cl1 Sb1 Cl2 . . 89.01(2) ?
Cl3 Sb1 Cl2 . . 90.02(2) ?
Cl4 Sb1 Cl2 . . 175.92(2) ?
Cl5 Sb2 Cl8 . . 90.90(2) ?
Cl5 Sb2 Cl7 . . 91.38(2) ?
Cl8 Sb2 Cl7 . . 88.47(2) ?
Cl5 Sb2 Cl6 . . 89.57(2) ?
Cl8 Sb2 Cl6 . . 86.13(2) ?
Cl7 Sb2 Cl6 . . 174.54(2) ?
C1 N1 C5 . . 122.9(2) ?
C1 N1 H1 . . 118.6 ?
C5 N1 H1 . . 118.6 ?
N1 C1 C2 . . 120.1(3) ?
N1 C1 H2 . . 120.0 ?
C2 C1 H2 . . 120.0 ?
C1 C2 C3 . . 118.2(3) ?
C1 C2 H3 . . 120.9 ?
C3 C2 H3 . . 120.9 ?
C4 C3 C2 . . 120.5(3) ?
C4 C3 Br1 . . 119.2(2) ?
C2 C3 Br1 . . 120.2(2) ?
C5 C4 C3 . . 118.6(2) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
N1 C5 C4 . . 119.6(3) ?
N1 C5 H5 . . 120.2 ?
C4 C5 H5 . . 120.2 ?
C6 N2 C10 . . 122.6(2) ?
C6 N2 H6 . . 118.7 ?
C10 N2 H6 . . 118.7 ?
N2 C6 C7 . . 119.7(2) ?
N2 C6 H7 . . 120.1 ?
C7 C6 H7 . . 120.1 ?
C6 C7 C8 . . 118.3(2) ?
C6 C7 H8 . . 120.8 ?
C8 C7 H8 . . 120.8 ?
C7 C8 C9 . . 121.4(2) ?
C7 C8 Br2 . . 118.85(19) ?
C9 C8 Br2 . . 119.8(2) ?
C10 C9 C8 . . 117.8(2) ?
C10 C9 H9 . . 121.1 ?
C8 C9 H9 . . 121.1 ?
N2 C10 C9 . . 120.1(2) ?
N2 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C15 N3 C11 . . 122.5(3) ?
C15 N3 H11 . . 118.7 ?
C11 N3 H11 . . 118.7 ?
N3 C11 C12 . . 119.7(3) ?
N3 C11 H12 . . 120.2 ?
C12 C11 H12 . . 120.2 ?
C11 C12 C13 . . 118.6(3) ?
C11 C12 H13 . . 120.7 ?
C13 C12 H13 . . 120.7 ?
C12 C13 C14 . . 120.8(3) ?
C12 C13 Br3B . . 125.4(3) ?
C14 C13 Br3B . . 113.8(2) ?
C12 C13 Br3A . . 109.0(4) ?
C14 C13 Br3A . . 129.8(4) ?
C15 C14 C13 . . 118.3(3) ?
C15 C14 H14 . . 120.8 ?
C13 C14 H14 . . 120.8 ?
N3 C15 C14 . . 120.0(3) ?
N3 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?

####################################################################### 
# 
# 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_Cmpd2_LCG1_99_D
_database_code_depnum_ccdc_archive 'CCDC 2068215'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            C5H5NSbCl6
_chemical_formula_moiety         'Cl9 Sb2, 3(C5 H5 Cl N)'
_chemical_formula_sum            'C15 H15 Cl12 N3 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         906.20

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5816(7)
_cell_length_b                   12.1045(7)
_cell_length_c                   14.9113(12)
_cell_angle_alpha                105.975(3)
_cell_angle_beta                 91.902(3)
_cell_angle_gamma                95.118(3)
_cell_volume                     1480.47(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1288
_cell_measurement_theta_min      2.5591
_cell_measurement_theta_max      27.4105
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.066
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864

_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            27010
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             7346
_reflns_number_gt                6301
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0604
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         7346
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+0.1000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 -0.19862(2) 0.41669(2) 0.73781(2) 0.00944(5) Uani d . . . 1 . .
N N1 0.2218(3) 0.3468(2) 0.57985(17) 0.0165(5) Uani d . . . 1 . .
H H1 0.154724 0.391129 0.611317 0.02 Uiso calc U . R 1 . .
Cl Cl1 0.30202(11) 0.78201(9) 0.76812(7) 0.0425(2) Uani d . . . 1 . .
Sb Sb2 0.28283(2) 0.21346(2) 0.89748(2) 0.00903(5) Uani d . . . 1 . .
N N2 0.2440(3) 0.5744(2) 0.96731(17) 0.0195(5) Uani d . . . 1 . .
H H7 0.234238 0.533669 1.007826 0.023 Uiso calc U . R 1 . .
Cl Cl2 0.54019(9) 0.11489(6) 0.41404(5) 0.02070(15) Uani d . . . 1 . .
C C2 0.2742(3) 0.3681(2) 0.5018(2) 0.0170(6) Uani d . . . 1 . .
H H2 0.241247 0.431182 0.48234 0.02 Uiso calc U . R 1 . .
Cl Cl3 1.00475(9) -0.13290(8) 0.60577(5) 0.03013(19) Uani d . . . 1 . .
N N3 0.7041(3) -0.0418(2) 0.84404(17) 0.0175(5) Uani d . . . 1 . .
H H13 0.641694 -0.024638 0.890444 0.021 Uiso calc U . R 1 . .
C C3 0.3757(3) 0.2982(2) 0.45027(19) 0.0145(6) Uani d . . . 1 . .
H H3 0.41415 0.312105 0.394952 0.017 Uiso calc U . R 1 . .
Cl Cl4 0.00179(8) 0.53624(6) 0.66072(5) 0.01768(14) Uani d . . . 1 . .
C C4 0.4207(3) 0.2070(2) 0.48069(19) 0.0142(6) Uani d . . . 1 . .
Cl Cl5 -0.18568(8) 0.24988(6) 0.60643(5) 0.01725(14) Uani d . . . 1 . .
C C5 0.3695(3) 0.1894(3) 0.5631(2) 0.0187(6) Uani d . . . 1 . .
H H5 0.404285 0.129043 0.585576 0.022 Uiso calc U . R 1 . .
Cl Cl6 -0.40377(8) 0.48237(6) 0.65479(5) 0.01583(14) Uani d . . . 1 . .
C C6 0.2672(4) 0.2612(3) 0.6118(2) 0.0211(6) Uani d . . . 1 . .
H H6 0.228844 0.24998 0.667993 0.025 Uiso calc U . R 1 . .
Cl Cl7 -0.41670(8) 0.30630(6) 0.80741(5) 0.01785(14) Uani d . . . 1 . .
C C8 0.1535(3) 0.6601(3) 0.9729(2) 0.0222(7) Uani d . . . 1 . .
H H8 0.080182 0.676281 1.019961 0.027 Uiso calc U . R 1 . .
Cl Cl8 0.05471(8) 0.31291(6) 0.81918(5) 0.01876(14) Uani d . . . 1 . .
Cl Cl9 0.08018(8) 0.09668(6) 0.94461(5) 0.01632(14) Uani d . . . 1 . .
C C9 0.1666(3) 0.7243(3) 0.9109(2) 0.0224(7) Uani d . . . 1 . .
H H9 0.102291 0.784946 0.913572 0.027 Uiso calc U . R 1 . .
C C10 0.2750(3) 0.6992(3) 0.8444(2) 0.0193(6) Uani d . . . 1 . .
Cl Cl10 0.24182(8) 0.38817(6) 1.07992(5) 0.01598(14) Uani d . . . 1 . .
C C11 0.3673(4) 0.6101(3) 0.8392(2) 0.0216(7) Uani d . . . 1 . .
H H11 0.441528 0.592325 0.792779 0.026 Uiso calc U . R 1 . .
Cl Cl11 0.47879(8) 0.12748(6) 0.97951(5) 0.01673(14) Uani d . . . 1 . .
C C12 0.3484(4) 0.5484(3) 0.9027(2) 0.0218(7) Uani d . . . 1 . .
H H12 0.410105 0.486473 0.900807 0.026 Uiso calc U . R 1 . .
Cl Cl12 0.28972(8) 0.06473(6) 0.75206(5) 0.01766(14) Uani d . . . 1 . .
C C14 0.7384(4) 0.0362(3) 0.7979(2) 0.0216(6) Uani d . . . 1 . .
H H14 0.696403 0.108543 0.815729 0.026 Uiso calc U . R 1 . .
C C15 0.8345(3) 0.0122(3) 0.7242(2) 0.0194(6) Uani d . . . 1 . .
H H15 0.860956 0.067247 0.691072 0.023 Uiso calc U . R 1 . .
C C16 0.8913(3) -0.0952(3) 0.7002(2) 0.0172(6) Uani d . . . 1 . .
C C17 0.8560(3) -0.1737(2) 0.75087(19) 0.0173(6) Uani d . . . 1 . .
H H17 0.897865 -0.246209 0.735452 0.021 Uiso calc U . R 1 . .
C C18 0.7603(3) -0.1452(2) 0.8232(2) 0.0185(6) Uani d . . . 1 . .
H H18 0.73368 -0.198041 0.858427 0.022 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 Cl5 . 2.4092(7) ?
Sb1 Cl6 . 2.4313(7) ?
Sb1 Cl7 . 2.6098(7) ?
Sb1 Cl4 . 2.6412(7) ?
N1 C6 . 1.336(4) ?
N1 C2 . 1.343(4) ?
N1 H1 . 0.88 ?
Cl1 C10 . 1.719(3) ?
Sb2 Cl9 . 2.3886(7) ?
Sb2 Cl12 . 2.4135(7) ?
Sb2 Cl11 . 2.5067(7) ?
Sb2 Cl8 . 2.7725(7) ?
N2 C12 . 1.330(4) ?
N2 C8 . 1.338(4) ?
N2 H7 . 0.88 ?
Cl2 C4 . 1.715(3) ?
C2 C3 . 1.372(4) ?
C2 H2 . 0.95 ?
Cl3 C16 . 1.719(3) ?
N3 C14 . 1.331(4) ?
N3 C18 . 1.342(4) ?
N3 H13 . 0.88 ?
C3 C4 . 1.384(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(4) ?
C5 C6 . 1.371(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C8 C9 . 1.363(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.373(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.364(4) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C14 C15 . 1.377(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.387(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.387(4) ?
C17 C18 . 1.365(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl5 Sb1 Cl6 . . 90.68(2) ?
Cl5 Sb1 Cl7 . . 91.24(2) ?
Cl6 Sb1 Cl7 . . 88.45(2) ?
Cl5 Sb1 Cl4 . . 89.33(2) ?
Cl6 Sb1 Cl4 . . 86.44(2) ?
Cl7 Sb1 Cl4 . . 174.86(2) ?
C6 N1 C2 . . 122.8(3) ?
C6 N1 H1 . . 118.6 ?
C2 N1 H1 . . 118.6 ?
Cl9 Sb2 Cl12 . . 89.76(2) ?
Cl9 Sb2 Cl11 . . 88.42(2) ?
Cl12 Sb2 Cl11 . . 92.84(2) ?
Cl9 Sb2 Cl8 . . 89.02(2) ?
Cl12 Sb2 Cl8 . . 90.60(2) ?
Cl11 Sb2 Cl8 . . 175.69(2) ?
C12 N2 C8 . . 122.3(3) ?
C12 N2 H7 . . 118.8 ?
C8 N2 H7 . . 118.8 ?
N1 C2 C3 . . 119.6(3) ?
N1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C14 N3 C18 . . 123.1(3) ?
C14 N3 H13 . . 118.4 ?
C18 N3 H13 . . 118.4 ?
C2 C3 C4 . . 118.5(3) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C5 C4 C3 . . 120.7(3) ?
C5 C4 Cl2 . . 120.3(2) ?
C3 C4 Cl2 . . 119.0(2) ?
C6 C5 C4 . . 118.5(3) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
N1 C6 C5 . . 119.8(3) ?
N1 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
N2 C8 C9 . . 119.9(3) ?
N2 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C8 C9 C10 . . 118.4(3) ?
C8 C9 H9 . . 120.8 ?
C10 C9 H9 . . 120.8 ?
C9 C10 C11 . . 121.1(3) ?
C9 C10 Cl1 . . 120.1(2) ?
C11 C10 Cl1 . . 118.8(2) ?
C12 C11 C10 . . 117.9(3) ?
C12 C11 H11 . . 121.1 ?
C10 C11 H11 . . 121.1 ?
N2 C12 C11 . . 120.4(3) ?
N2 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
N3 C14 C15 . . 120.2(3) ?
N3 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 117.7(3) ?
C14 C15 H15 . . 121.2 ?
C16 C15 H15 . . 121.2 ?
C15 C16 C17 . . 120.7(3) ?
C15 C16 Cl3 . . 120.0(2) ?
C17 C16 Cl3 . . 119.3(2) ?
C18 C17 C16 . . 119.0(3) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
N3 C18 C17 . . 119.2(3) ?
N3 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?

####################################################################### 
# 
# 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_Cmpd5_LCG1_77_A
_database_code_depnum_ccdc_archive 'CCDC 2068218'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C5 H5 Cl N, Br4 Sb'
_chemical_formula_sum            'C5 H5 Br4 Cl N Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         555.94

_chemical_melting_point          ?

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

_cell_length_a                   7.4582(5)
_cell_length_b                   27.950(3)
_cell_length_c                   11.8379(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.543(4)
_cell_angle_gamma                90
_cell_volume                     2463.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.7852
_cell_measurement_theta_max      28.2730
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Rectangle
_exptl_crystal_colour            'clear white'
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.156
_exptl_crystal_density_diffrn    2.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000

_exptl_absorpt_coefficient_mu    15.389
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            63845
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             6106
_reflns_number_gt                5609
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0547
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_number_reflns         6106
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²+5.1125P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.20128(3) 0.32505(2) 0.68864(2) 0.01003(5) Uani d . . . 1 . .
Br Br1 -0.10800(5) 0.33192(2) 0.55402(3) 0.01636(8) Uani d . . . 1 . .
Sb Sb2 0.69792(3) 0.40679(2) 0.72602(2) 0.01066(5) Uani d . . . 1 . .
Br Br3 0.08936(5) 0.25128(2) 0.79546(3) 0.01805(8) Uani d . . . 1 . .
Br Br4 0.53508(4) 0.31420(2) 0.82607(3) 0.01323(7) Uani d . . . 1 . .
Br Br5 0.35675(5) 0.41691(2) 0.58185(3) 0.01480(7) Uani d . . . 1 . .
Br Br6 1.00270(4) 0.40099(2) 0.85694(3) 0.01493(7) Uani d . . . 1 . .
Br Br7 0.54855(5) 0.45127(2) 0.88404(3) 0.01506(8) Uani d . . . 1 . .
Br Br8 0.80794(5) 0.48272(2) 0.62497(3) 0.01839(8) Uani d . . . 1 . .
Br Br2 0.34465(5) 0.27772(2) 0.53393(3) 0.01506(8) Uani d . . . 1 . .
C C1 0.7396(5) 0.20394(13) 0.5955(3) 0.0187(7) Uani d . . . 1 . .
H H1 0.762 0.226818 0.538724 0.022 Uiso calc U . R 1 . .
N N1 0.6687(4) 0.21788(11) 0.6918(3) 0.0201(7) Uani d . . . 1 . .
H H5 0.642655 0.248324 0.700356 0.024 Uiso calc U . R 1 . .
Cl Cl1 0.79095(12) 0.06493(3) 0.64461(9) 0.02193(19) Uani d . . . 1 . .
C C2 0.7795(4) 0.15672(13) 0.5793(3) 0.0146(7) Uani d . . . 1 . .
H H2 0.829378 0.146294 0.511636 0.018 Uiso calc U . R 1 . .
C C3 0.7453(4) 0.12457(12) 0.6644(3) 0.0137(7) Uani d . . . 1 . .
C C4 0.6758(5) 0.13954(14) 0.7641(3) 0.0186(7) Uani d . . . 1 . .
H H3 0.656197 0.117455 0.82307 0.022 Uiso calc U . R 1 . .
C C5 0.6358(5) 0.18727(15) 0.7756(3) 0.0228(8) Uani d . . . 1 . .
H H4 0.585273 0.198522 0.842344 0.027 Uiso calc U . R 1 . .
Cl Cl2 0.24025(12) 0.65423(3) 0.89879(8) 0.02178(19) Uani d . . . 1 . .
N N2 0.2730(4) 0.52622(12) 0.6829(3) 0.0218(7) Uani d . . . 1 . .
H H10 0.282144 0.500569 0.640559 0.026 Uiso calc U . R 1 . .
C C7 0.1869(5) 0.56091(13) 0.8508(3) 0.0166(7) Uani d . . . 1 . .
H H7 0.136494 0.558191 0.922258 0.02 Uiso calc U . R 1 . .
C C8 0.2492(4) 0.60485(13) 0.8131(3) 0.0140(7) Uani d . . . 1 . .
C C9 0.3213(5) 0.60871(14) 0.7091(3) 0.0186(7) Uani d . . . 1 . .
H H8 0.361827 0.638688 0.682718 0.022 Uiso calc U . R 1 . .
C C10 0.3332(5) 0.56817(15) 0.6444(3) 0.0231(8) Uani d . . . 1 . .
H H9 0.383812 0.56975 0.572808 0.028 Uiso calc U . R 1 . .
C C6 0.2003(5) 0.52178(14) 0.7820(3) 0.0205(8) Uani d . . . 1 . .
H H6 0.157592 0.491525 0.805128 0.025 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 Br2 . 2.5475(4) ?
Sb1 Br3 . 2.5841(4) ?
Sb1 Br1 . 2.7283(4) ?
Sb1 Br4 . 2.9044(4) ?
Sb2 Br7 . 2.5581(4) ?
Sb2 Br8 . 2.5943(5) ?
Sb2 Br6 . 2.6758(4) ?
Sb2 Br5 . 2.9884(5) ?
C1 N1 . 1.344(5) ?
C1 C2 . 1.369(5) ?
C1 H1 . 0.95 ?
N1 C5 . 1.344(5) ?
N1 H5 . 0.88 ?
Cl1 C3 . 1.720(3) ?
C2 C3 . 1.385(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.383(5) ?
C4 C5 . 1.375(6) ?
C4 H3 . 0.95 ?
C5 H4 . 0.95 ?
Cl2 C8 . 1.716(4) ?
N2 C6 . 1.327(5) ?
N2 C10 . 1.345(5) ?
N2 H10 . 0.88 ?
C7 C6 . 1.371(5) ?
C7 C8 . 1.396(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.379(5) ?
C9 C10 . 1.373(5) ?
C9 H8 . 0.95 ?
C10 H9 . 0.95 ?
C6 H6 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2 Sb1 Br3 . . 95.744(16) ?
Br2 Sb1 Br1 . . 89.650(14) ?
Br3 Sb1 Br1 . . 93.154(14) ?
Br2 Sb1 Br4 . . 88.003(13) ?
Br3 Sb1 Br4 . . 86.229(13) ?
Br1 Sb1 Br4 . . 177.501(13) ?
Br7 Sb2 Br8 . . 95.968(16) ?
Br7 Sb2 Br6 . . 89.924(14) ?
Br8 Sb2 Br6 . . 92.008(14) ?
Br7 Sb2 Br5 . . 88.723(14) ?
Br8 Sb2 Br5 . . 86.654(13) ?
Br6 Sb2 Br5 . . 177.989(13) ?
N1 C1 C2 . . 119.9(3) ?
N1 C1 H1 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
C1 N1 C5 . . 122.7(3) ?
C1 N1 H5 . . 118.6 ?
C5 N1 H5 . . 118.6 ?
C1 C2 C3 . . 118.2(3) ?
C1 C2 H2 . . 120.9 ?
C3 C2 H2 . . 120.9 ?
C4 C3 C2 . . 121.3(3) ?
C4 C3 Cl1 . . 119.8(3) ?
C2 C3 Cl1 . . 118.9(3) ?
C5 C4 C3 . . 118.2(3) ?
C5 C4 H3 . . 120.9 ?
C3 C4 H3 . . 120.9 ?
N1 C5 C4 . . 119.6(4) ?
N1 C5 H4 . . 120.2 ?
C4 C5 H4 . . 120.2 ?
C6 N2 C10 . . 122.9(3) ?
C6 N2 H10 . . 118.5 ?
C10 N2 H10 . . 118.5 ?
C6 C7 C8 . . 118.3(3) ?
C6 C7 H7 . . 120.8 ?
C8 C7 H7 . . 120.8 ?
C9 C8 C7 . . 120.7(3) ?
C9 C8 Cl2 . . 119.8(3) ?
C7 C8 Cl2 . . 119.5(3) ?
C10 C9 C8 . . 118.4(4) ?
C10 C9 H8 . . 120.8 ?
C8 C9 H8 . . 120.8 ?
N2 C10 C9 . . 119.7(4) ?
N2 C10 H9 . . 120.1 ?
C9 C10 H9 . . 120.1 ?
N2 C6 C7 . . 119.9(4) ?
N2 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?

####################################################################### 
# 
# 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_Cmpd4_LCG1_89_A_2
_database_code_depnum_ccdc_archive 'CCDC 2068217'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            C5H6NSbBr4
_chemical_formula_moiety         'C5 H6 N, Br4 Sb'
_chemical_formula_sum            'C5 H6 Br4 N Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         521.50

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.592(2)
_cell_length_b                   8.6466(18)
_cell_length_c                   8.775(2)
_cell_angle_alpha                84.957(7)
_cell_angle_beta                 89.797(9)
_cell_angle_gamma                84.688(9)
_cell_volume                     571.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    541
_cell_measurement_theta_min      2.3236
_cell_measurement_theta_max      23.1490
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    3.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468

_exptl_absorpt_coefficient_mu    16.347
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            20795
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             2850
_reflns_number_gt                2408
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0626
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         2850
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+0.9436P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.081
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.25348(4) 0.41093(3) 0.91365(3) 0.01370(8) Uani d . . . 1 . .
Br Br1 0.37616(6) 0.39008(5) 0.64119(5) 0.02058(11) Uani d . . . 1 . .
Br Br2 -0.08403(6) 0.54305(5) 0.76921(5) 0.01800(11) Uani d . . . 1 . .
Br Br3 0.12385(6) 0.14742(5) 0.92961(5) 0.01974(11) Uani d . . . 1 . .
Br Br4 0.55232(6) 0.26784(5) 1.04674(5) 0.01992(11) Uani d . . . 1 . .
C C1 0.7229(6) 0.0658(6) 0.7111(5) 0.0241(11) Uani d . . . 1 . .
H H1 0.690131 0.044285 0.814854 0.029 Uiso calc U . R 1 . .
C C2 0.7042(6) -0.0404(6) 0.6074(6) 0.0254(11) Uani d . . . 1 . .
H H2 0.659532 -0.137222 0.638726 0.031 Uiso calc U . R 1 . .
C C3 0.7512(6) -0.0059(6) 0.4546(6) 0.0257(11) Uani d . . . 1 . .
H H3 0.73831 -0.078374 0.381065 0.031 Uiso calc U . R 1 . .
C C4 0.8167(6) 0.1353(6) 0.4127(5) 0.0239(11) Uani d . . . 1 . .
H H4 0.847583 0.161495 0.309239 0.029 Uiso calc U . R 1 . .
C C5 0.8370(6) 0.2380(6) 0.5213(6) 0.0241(11) Uani d . . . 1 . .
H H5 0.885343 0.334061 0.494283 0.029 Uiso calc U . R 1 . .
N N1 0.7880(5) 0.2007(4) 0.6646(4) 0.0201(8) Uani d . . . 1 . .
H H6 0.799008 0.26838 0.732406 0.024 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 Br3 . 2.5569(7) ?
Sb1 Br1 . 2.5779(8) ?
Sb1 Br4 . 2.6995(8) ?
Sb1 Br2 . 2.9502(9) ?
C1 N1 . 1.339(6) ?
C1 C2 . 1.365(7) ?
C1 H1 . 0.95 ?
C2 C3 . 1.400(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.380(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.377(7) ?
C4 H4 . 0.95 ?
C5 N1 . 1.331(6) ?
C5 H5 . 0.95 ?
N1 H6 . 0.88 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br3 Sb1 Br1 . . 94.659(19) ?
Br3 Sb1 Br4 . . 88.91(2) ?
Br1 Sb1 Br4 . . 93.09(2) ?
Br3 Sb1 Br2 . . 86.59(2) ?
Br1 Sb1 Br2 . . 87.16(2) ?
Br4 Sb1 Br2 . . 175.494(17) ?
N1 C1 C2 . . 119.1(4) ?
N1 C1 H1 . . 120.5 ?
C2 C1 H1 . . 120.5 ?
C1 C2 C3 . . 119.6(5) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C3 C2 . . 118.9(5) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C5 C4 C3 . . 119.8(5) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
N1 C5 C4 . . 119.1(5) ?
N1 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 N1 C1 . . 123.5(4) ?
C5 N1 H6 . . 118.2 ?
C1 N1 H6 . . 118.2 ?

