# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1D-[Sb2Br6(4-bipy)2]
_database_code_depnum_ccdc_archive 'CCDC 1955300'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Br3 N2 Sb'
_chemical_formula_sum            'C10 H8 Br3 N2 Sb'
_chemical_formula_weight         517.66
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.108(2)
_cell_length_b                   11.895(2)
_cell_length_c                   11.922(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.549(5)
_cell_angle_gamma                90
_cell_volume                     1350.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3241
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.233
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.891
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1301 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.5910. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2678
_reflns_number_total             3361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+0.4290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C6(H6), C4(H4), C10(H10), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.27422(3) 0.51028(2) -0.08059(2) 0.00812(8) Uani 1 1 d . . . . .
Br1 Br 0.06193(5) 0.38245(4) -0.13754(4) 0.01177(10) Uani 1 1 d . . . . .
Br2 Br 0.11669(5) 0.69099(4) -0.11019(4) 0.01787(11) Uani 1 1 d . . . . .
Br3 Br 0.45266(5) 0.31359(4) -0.01050(4) 0.01731(11) Uani 1 1 d . . . . .
N1 N 0.2752(4) 0.5012(3) 0.1145(3) 0.0098(7) Uani 1 1 d . . . . .
N2 N 0.2511(4) 0.4958(3) 0.6992(3) 0.0137(8) Uani 1 1 d . . . . .
C1 C 0.2420(4) 0.4063(3) 0.1604(4) 0.0102(9) Uani 1 1 d . . . . .
H1 H 0.219041 0.342315 0.112996 0.012 Uiso 1 1 calc R . . . .
C5 C 0.3120(5) 0.5923(3) 0.1850(4) 0.0118(9) Uani 1 1 d . . . . .
H5 H 0.336881 0.657738 0.154332 0.014 Uiso 1 1 calc R . . . .
C2 C 0.2409(4) 0.4010(3) 0.2761(4) 0.0104(9) Uani 1 1 d . . . . .
H2 H 0.216681 0.334428 0.305236 0.012 Uiso 1 1 calc R . . . .
C6 C 0.3442(5) 0.5595(4) 0.6710(4) 0.0132(9) Uani 1 1 d . . . . .
H6 H 0.404205 0.604345 0.730212 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3141(5) 0.5919(3) 0.3008(4) 0.0126(9) Uani 1 1 d . . . . .
H4 H 0.341021 0.656112 0.347370 0.015 Uiso 1 1 calc R . . . .
C10 C 0.1655(5) 0.4308(4) 0.6130(4) 0.0164(10) Uani 1 1 d . . . . .
H10 H 0.099593 0.386233 0.630748 0.020 Uiso 1 1 calc R . . . .
C3 C 0.2758(4) 0.4950(3) 0.3484(4) 0.0100(9) Uani 1 1 d . . . . .
C8 C 0.2687(4) 0.4941(3) 0.4703(4) 0.0106(9) Uani 1 1 d . . . . .
C7 C 0.3564(5) 0.5625(4) 0.5594(4) 0.0137(10) Uani 1 1 d . . . . .
H7 H 0.421887 0.609299 0.543798 0.016 Uiso 1 1 calc R . . . .
C9 C 0.1717(5) 0.4278(4) 0.4989(4) 0.0146(10) Uani 1 1 d . . . . .
H9 H 0.111172 0.381496 0.441582 0.018 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Br1 2.5304(6) . ?
Sb1 Br2 2.6276(6) . ?
Sb1 Br3 2.9012(7) . ?
Sb1 Br3 3.3442(7) 3_665 ?
Sb1 N1 2.325(3) . ?
Sb1 N2 2.563(4) 1_554 ?
N1 C1 1.345(5) . ?
N1 C5 1.345(5) . ?
N2 C6 1.335(5) . ?
N2 C10 1.343(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(6) . ?
C3 C8 1.479(6) . ?
C8 C7 1.395(6) . ?
C8 C9 1.386(6) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?

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 Br2 91.96(2) . . ?
Br1 Sb1 Br3 88.99(2) . . ?
Br1 Sb1 Br3 175.873(16) . 3_665 ?
Br1 Sb1 N2 84.61(8) . 1_554 ?
Br2 Sb1 Br3 171.419(17) . . ?
Br2 Sb1 Br3 85.90(2) . 3_665 ?
Br3 Sb1 Br3 92.61(2) . 3_665 ?
N1 Sb1 Br1 87.70(9) . . ?
N1 Sb1 Br2 88.38(8) . . ?
N1 Sb1 Br3 88.71(9) . 3_665 ?
N1 Sb1 Br3 83.13(8) . . ?
N1 Sb1 N2 171.95(11) . 1_554 ?
N2 Sb1 Br2 94.25(8) 1_554 . ?
N2 Sb1 Br3 94.33(8) 1_554 . ?
N2 Sb1 Br3 99.06(8) 1_554 3_665 ?
Sb1 Br3 Sb1 87.39(2) . 3_665 ?
C1 N1 Sb1 121.8(3) . . ?
C5 N1 Sb1 119.7(3) . . ?
C5 N1 C1 118.4(4) . . ?
C6 N2 Sb1 112.9(3) . 1_556 ?
C6 N2 C10 117.5(4) . . ?
C10 N2 Sb1 129.6(3) . 1_556 ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(4) . . ?
C2 C1 H1 119.0 . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
N2 C6 H6 118.1 . . ?
N2 C6 C7 123.8(4) . . ?
C7 C6 H6 118.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.5(4) . . ?
C9 C10 H10 118.7 . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C8 121.3(4) . . ?
C4 C3 C8 121.1(4) . . ?
C7 C8 C3 121.1(4) . . ?
C9 C8 C3 121.1(4) . . ?
C9 C8 C7 117.8(4) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Sb2I6(4-bpe)2]
_database_code_depnum_ccdc_archive 'CCDC 1955309'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 I3 N2 Sb'
_chemical_formula_sum            'C12 H10 I3 N2 Sb'
_chemical_formula_weight         684.67
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.8830(7)
_cell_length_b                   9.5706(8)
_cell_length_c                   10.6472(9)
_cell_angle_alpha                67.951(3)
_cell_angle_beta                 85.798(3)
_cell_angle_gamma                78.961(3)
_cell_volume                     823.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.289
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.285
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0806 before and 0.0433 after correction. The Ratio of minimum to maximum transmission is 0.7751. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8460
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3075
_reflns_number_total             4086
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+0.1249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C4(H4), C5(H5), C6(H6), C11(H11), C9(H9), C8(H8), C1(H1),
 C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.24913(5) 0.50031(5) 0.09111(4) 0.01301(10) Uani 1 1 d . . . . .
Sb1 Sb 1.04360(5) 0.58879(4) 0.26907(4) 0.01025(10) Uani 1 1 d . . . . .
I2 I 0.86163(5) 0.82530(5) 0.05636(4) 0.01525(11) Uani 1 1 d . . . . .
I3 I 1.21933(5) 0.31582(5) 0.51288(4) 0.01510(11) Uani 1 1 d . . . . .
N2 N 0.2178(6) -0.2341(6) 0.2730(5) 0.0142(12) Uani 1 1 d . . . . .
N1 N 0.8915(6) 0.4094(6) 0.2668(5) 0.0129(11) Uani 1 1 d . . . . .
C2 C 0.8665(8) 0.1756(7) 0.2474(6) 0.0145(14) Uani 1 1 d . . . . .
H2 H 0.914642 0.085523 0.232542 0.017 Uiso 1 1 calc R . . . .
C12 C 0.3459(8) -0.2069(7) 0.2003(7) 0.0194(15) Uani 1 1 d . . . . .
H12 H 0.378515 -0.260270 0.140985 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6449(8) 0.3356(7) 0.2915(6) 0.0150(14) Uani 1 1 d . . . . .
H4 H 0.538486 0.357662 0.309593 0.018 Uiso 1 1 calc R . . . .
C5 C 0.7390(7) 0.4353(7) 0.2874(6) 0.0151(14) Uani 1 1 d . . . . .
H5 H 0.694210 0.527713 0.299751 0.018 Uiso 1 1 calc R . . . .
C3 C 0.7065(7) 0.2013(7) 0.2688(6) 0.0094(12) Uani 1 1 d . U . . .
C6 C 0.6197(7) 0.0915(7) 0.2617(6) 0.0119(13) Uani 1 1 d . . . . .
H6 H 0.669018 0.018378 0.224600 0.014 Uiso 1 1 calc R . . . .
C11 C 0.4313(8) -0.1068(8) 0.2072(7) 0.0182(15) Uani 1 1 d . . . . .
H11 H 0.520950 -0.091336 0.153024 0.022 Uiso 1 1 calc R . . . .
C10 C 0.3886(7) -0.0262(7) 0.2935(6) 0.0134(13) Uani 1 1 d . . . . .
C9 C 0.2546(7) -0.0538(7) 0.3678(6) 0.0138(13) Uani 1 1 d . . . . .
H9 H 0.217896 -0.000332 0.426351 0.017 Uiso 1 1 calc R . . . .
C8 C 0.1759(8) -0.1580(7) 0.3563(6) 0.0157(14) Uani 1 1 d . . . . .
H8 H 0.086708 -0.177312 0.410289 0.019 Uiso 1 1 calc R . . . .
C1 C 0.9530(7) 0.2801(7) 0.2479(6) 0.0143(13) Uani 1 1 d . . . . .
H1 H 1.060572 0.259585 0.234193 0.017 Uiso 1 1 calc R . . . .
C7 C 0.4742(7) 0.0854(7) 0.3040(6) 0.0146(14) Uani 1 1 d . . . . .
H7 H 0.424258 0.156945 0.342540 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sb1 2.7832(6) . ?
Sb1 I2 2.8552(6) . ?
Sb1 I3 3.1529(6) . ?
Sb1 I3 3.4145(6) 2_766 ?
Sb1 N2 2.517(5) 1_665 ?
Sb1 N1 2.387(5) . ?
N2 C12 1.340(8) . ?
N2 C8 1.337(8) . ?
N1 C5 1.346(8) . ?
N1 C1 1.335(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(9) . ?
C2 C1 1.375(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.356(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C4 C3 1.398(8) . ?
C5 H5 0.9500 . ?
C3 C6 1.443(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.342(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.397(9) . ?
C10 C9 1.392(9) . ?
C10 C7 1.464(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(9) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sb1 I2 93.550(18) . . ?
I1 Sb1 I3 177.093(18) . 2_766 ?
I1 Sb1 I3 89.081(17) . . ?
I2 Sb1 I3 86.481(16) . 2_766 ?
I2 Sb1 I3 175.172(19) . . ?
I3 Sb1 I3 90.686(16) . 2_766 ?
N2 Sb1 I1 88.17(12) 1_665 . ?
N2 Sb1 I2 92.24(12) 1_665 . ?
N2 Sb1 I3 91.89(12) 1_665 . ?
N2 Sb1 I3 94.73(12) 1_665 2_766 ?
N1 Sb1 I1 89.43(13) . . ?
N1 Sb1 I2 90.29(12) . . ?
N1 Sb1 I3 87.66(13) . 2_766 ?
N1 Sb1 I3 85.68(12) . . ?
N1 Sb1 N2 176.61(17) . 1_665 ?
Sb1 I3 Sb1 89.314(16) . 2_766 ?
C12 N2 Sb1 127.3(4) . 1_445 ?
C8 N2 Sb1 115.8(4) . 1_445 ?
C8 N2 C12 116.8(6) . . ?
C5 N1 Sb1 120.2(4) . . ?
C1 N1 Sb1 122.1(4) . . ?
C1 N1 C5 117.7(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C11 123.2(6) . . ?
C11 C12 H12 118.4 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.5(6) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C2 C3 C6 118.3(6) . . ?
C4 C3 C2 116.2(6) . . ?
C4 C3 C6 125.4(6) . . ?
C3 C6 H6 117.7 . . ?
C7 C6 C3 124.6(6) . . ?
C7 C6 H6 117.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C11 C10 C7 123.2(6) . . ?
C9 C10 C11 116.1(6) . . ?
C9 C10 C7 120.7(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
N2 C8 C9 123.5(6) . . ?
N2 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C6 C7 C10 123.2(6) . . ?
C6 C7 H7 118.4 . . ?
C10 C7 H7 118.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_alpha-1D-[Sb2Cl6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955304'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            
;
Antimony chloride 1,2-Bis(4-pyridyl)ethane coordination polymer
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cl3 N2 Sb'
_chemical_formula_sum            'C12 H12 Cl3 N2 Sb'
_chemical_formula_weight         412.34
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.9201(19)
_cell_length_b                   9.0385(18)
_cell_length_c                   9.896(2)
_cell_angle_alpha                73.326(7)
_cell_angle_beta                 72.259(7)
_cell_angle_gamma                76.842(7)
_cell_volume                     719.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.4299
_exptl_absorpt_correction_T_min  0.2576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13412
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.801
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2281
_reflns_number_total             3054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.375
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C12(H12), C11(H11), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.41683(5) 0.41442(5) 0.71945(5) 0.01991(17) Uani 1 1 d . . . . .
Cl3 Cl 0.3017(2) 0.6922(2) 0.5288(2) 0.0383(5) Uani 1 1 d . . . . .
Cl1 Cl 0.22881(19) 0.50537(19) 0.9214(2) 0.0279(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5368(2) 0.19723(19) 0.8831(2) 0.0289(4) Uani 1 1 d . . . . .
N1 N 0.5844(6) 0.5702(6) 0.7337(7) 0.0249(7) Uani 1 1 d . U . . .
C5 C 0.7413(8) 0.5362(8) 0.6846(8) 0.0249(7) Uani 1 1 d . U . . .
H5 H 0.7843 0.4373 0.6619 0.030 Uiso 1 1 calc R . . . .
C4 C 0.8444(8) 0.6373(7) 0.6652(8) 0.0249(7) Uani 1 1 d . U . . .
H4 H 0.9561 0.6069 0.6327 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7836(8) 0.7843(7) 0.6934(8) 0.0249(7) Uani 1 1 d . U . . .
C2 C 0.6197(8) 0.8180(8) 0.7473(8) 0.0249(7) Uani 1 1 d . U . . .
H2 H 0.5738 0.9159 0.7713 0.030 Uiso 1 1 calc R . . . .
C1 C 0.5236(8) 0.7109(7) 0.7661(8) 0.0249(7) Uani 1 1 d . U . . .
H1 H 0.4118 0.7362 0.8027 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8884(8) 0.9010(7) 0.6723(8) 0.0234(16) Uani 1 1 d . . . . .
H6A H 0.8366 1.0065 0.6309 0.028 Uiso 1 1 calc R . . . .
H6B H 0.9904 0.8771 0.6009 0.028 Uiso 1 1 calc R . . . .
N2 N 1.2131(6) 1.2487(6) 0.7522(6) 0.0221(13) Uani 1 1 d . . . . .
C12 C 1.0618(7) 1.2604(7) 0.8319(8) 0.0234(16) Uani 1 1 d . . . . .
H12 H 1.0197 1.3464 0.8765 0.028 Uiso 1 1 calc R . . . .
C11 C 0.9634(8) 1.1524(8) 0.8522(9) 0.0277(17) Uani 1 1 d . . . . .
H11 H 0.8564 1.1649 0.9093 0.033 Uiso 1 1 calc R . . . .
C10 C 1.0236(7) 1.0256(7) 0.7878(8) 0.0229(16) Uani 1 1 d . . . . .
C9 C 1.1785(8) 1.0149(8) 0.7040(8) 0.0282(17) Uani 1 1 d . . . . .
H9 H 1.2234 0.9306 0.6576 0.034 Uiso 1 1 calc R . . . .
C8 C 1.2684(8) 1.1280(8) 0.6878(8) 0.0281(17) Uani 1 1 d . . . . .
H8 H 1.3746 1.1198 0.6282 0.034 Uiso 1 1 calc R . . . .
C7 C 0.9226(8) 0.9024(8) 0.8127(8) 0.0290(17) Uani 1 1 d . . . . .
H7A H 0.8208 0.9231 0.8855 0.035 Uiso 1 1 calc R . . . .
H7B H 0.9786 0.7985 0.8523 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl3 2.865(2) . ?
Sb1 Cl3 3.125(2) 2_666 ?
Sb1 Cl1 2.3992(18) . ?
Sb1 Cl2 2.4285(18) . ?
Sb1 N1 2.332(5) . ?
Sb1 N2 2.501(5) 1_445 ?
Cl3 Sb1 3.125(2) 2_666 ?
N1 C5 1.328(9) . ?
N1 C1 1.352(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(9) . ?
C3 C2 1.389(9) . ?
C3 C6 1.495(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.372(8) . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(10) . ?
N2 Sb1 2.501(5) 1_665 ?
N2 C12 1.337(8) . ?
N2 C8 1.342(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(9) . ?
C10 C9 1.376(9) . ?
C10 C7 1.508(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(8) . ?
C8 H8 0.9500 . ?
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
Cl3 Sb1 Cl3 94.02(5) . 2_666 ?
Cl1 Sb1 Cl3 171.92(5) . 2_666 ?
Cl1 Sb1 Cl3 88.35(6) . . ?
Cl1 Sb1 Cl2 91.38(7) . . ?
Cl1 Sb1 N2 83.87(13) . 1_445 ?
Cl2 Sb1 Cl3 85.33(6) . 2_666 ?
Cl2 Sb1 Cl3 173.04(5) . . ?
Cl2 Sb1 N2 87.19(14) . 1_445 ?
N1 Sb1 Cl3 84.03(15) . . ?
N1 Sb1 Cl3 86.19(15) . 2_666 ?
N1 Sb1 Cl1 86.38(15) . . ?
N1 Sb1 Cl2 89.01(15) . . ?
N1 Sb1 N2 169.4(2) . 1_445 ?
N2 Sb1 Cl3 103.31(13) 1_445 2_666 ?
N2 Sb1 Cl3 99.69(14) 1_445 . ?
Sb1 Cl3 Sb1 85.98(5) . 2_666 ?
C5 N1 Sb1 120.3(4) . . ?
C5 N1 C1 118.3(5) . . ?
C1 N1 Sb1 120.2(4) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.1(6) . . ?
C4 C5 H5 118.5 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C6 122.2(6) . . ?
C2 C3 C6 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
N1 C1 C2 121.5(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
C3 C6 C7 112.9(6) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C12 N2 Sb1 128.2(4) . 1_665 ?
C12 N2 C8 117.3(5) . . ?
C8 N2 Sb1 114.4(4) . 1_665 ?
N2 C12 H12 118.6 . . ?
N2 C12 C11 122.9(6) . . ?
C11 C12 H12 118.6 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(6) . . ?
C10 C11 H11 120.4 . . ?
C11 C10 C7 120.7(6) . . ?
C9 C10 C11 117.8(6) . . ?
C9 C10 C7 121.4(6) . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.5(6) . . ?
C8 C9 H9 120.2 . . ?
N2 C8 C9 123.2(6) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C10 C7 C6 111.2(6) . . ?
C10 C7 H7A 109.4 . . ?
C10 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Bi2Cl6(4-bpe)2]
_database_code_depnum_ccdc_archive 'CCDC 1955314'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Bi Cl3 N2'
_chemical_formula_sum            'C12 H10 Bi Cl3 N2'
_chemical_formula_weight         497.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.8098(7)
_cell_length_b                   9.2439(8)
_cell_length_c                   9.9241(8)
_cell_angle_alpha                74.791(3)
_cell_angle_beta                 65.696(3)
_cell_angle_gamma                74.641(3)
_cell_volume                     699.36(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.140
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.344
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    13.160
_exptl_absorpt_correction_T_max  0.430168
_exptl_absorpt_correction_T_min  0.233388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 61130 reflections, Rint = 0.0672
 (38041 with I > 3sig(I), Rint = 0.0558)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.218
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2868
_reflns_number_total             3112
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0542
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.726(2)
 0.274(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C11(H11), C7(H7), C9(H9), C4(H4), C1(H1), C12(H12), C8(H8),
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.57477(2) 1.03953(2) 0.26172(2) 0.01808(6) Uani 1 1 d . . . . .
Cl3 Cl 0.69678(15) 0.83131(12) 0.48664(15) 0.0287(2) Uani 1 1 d . . . . .
Cl1 Cl 0.81657(14) 0.90424(13) 0.06436(14) 0.0275(2) Uani 1 1 d . . . . .
Cl2 Cl 0.44697(14) 1.23208(12) 0.08576(14) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.3959(4) 0.8532(4) 0.2940(4) 0.0207(7) Uani 1 1 d . . . . .
N2 N -0.2435(5) 0.2255(4) 0.2315(5) 0.0254(8) Uani 1 1 d . . . . .
C3 C 0.2160(5) 0.6400(5) 0.3020(5) 0.0192(8) Uani 1 1 d . . . . .
C10 C -0.0691(5) 0.4342(5) 0.2387(5) 0.0224(9) Uani 1 1 d . . . . .
C6 C 0.1309(5) 0.5239(5) 0.3034(5) 0.0217(9) Uani 1 1 d . . . . .
H6 H 0.159646 0.423146 0.351736 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4398(6) 0.7043(5) 0.3435(6) 0.0260(10) Uani 1 1 d . . . . .
H5 H 0.533498 0.672182 0.375031 0.031 Uiso 1 1 calc R . . . .
C11 C -0.1786(6) 0.4752(5) 0.1602(6) 0.0271(10) Uani 1 1 d . . . . .
H11 H -0.195664 0.576211 0.107453 0.033 Uiso 1 1 calc R . . . .
C7 C 0.0147(5) 0.5494(5) 0.2410(5) 0.0220(9) Uani 1 1 d . . . . .
H7 H -0.015301 0.650799 0.194662 0.026 Uiso 1 1 calc R . . . .
C9 C -0.0464(6) 0.2830(5) 0.3100(6) 0.0241(9) Uani 1 1 d . . . . .
H9 H 0.030196 0.248768 0.361519 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3533(6) 0.5964(5) 0.3500(6) 0.0261(10) Uani 1 1 d . . . . .
H4 H 0.386991 0.492272 0.387134 0.031 Uiso 1 1 calc R . . . .
C1 C 0.2653(5) 0.8963(5) 0.2483(5) 0.0214(9) Uani 1 1 d . . . . .
H1 H 0.235137 1.001150 0.211143 0.026 Uiso 1 1 calc R . . . .
C12 C -0.2621(6) 0.3681(5) 0.1596(6) 0.0268(10) Uani 1 1 d . . . . .
H12 H -0.335770 0.397867 0.105358 0.032 Uiso 1 1 calc R . . . .
C8 C -0.1353(6) 0.1836(5) 0.3055(6) 0.0263(10) Uani 1 1 d . . . . .
H8 H -0.120080 0.081464 0.356353 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1722(5) 0.7954(5) 0.2527(5) 0.0230(9) Uani 1 1 d . . . . .
H2 H 0.077834 0.831812 0.222086 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl3 2.9187(13) 2_676 ?
Bi1 Cl3 2.9099(12) . ?
Bi1 Cl1 2.5253(12) . ?
Bi1 Cl2 2.5320(11) . ?
Bi1 N1 2.507(3) . ?
Bi1 N2 2.530(4) 1_665 ?
N1 C5 1.343(6) . ?
N1 C1 1.335(5) . ?
N2 C12 1.327(6) . ?
N2 C8 1.353(6) . ?
C3 C6 1.457(6) . ?
C3 C4 1.403(6) . ?
C3 C2 1.395(6) . ?
C10 C11 1.397(6) . ?
C10 C7 1.457(5) . ?
C10 C9 1.394(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.343(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.375(6) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.378(6) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Bi1 Cl3 85.88(3) . 2_676 ?
Cl1 Bi1 Cl3 173.92(3) . 2_676 ?
Cl1 Bi1 Cl3 88.20(4) . . ?
Cl1 Bi1 Cl2 97.11(4) . . ?
Cl1 Bi1 N2 90.46(9) . 1_665 ?
Cl2 Bi1 Cl3 174.68(4) . . ?
Cl2 Bi1 Cl3 88.80(4) . 2_676 ?
N1 Bi1 Cl3 88.88(9) . 2_676 ?
N1 Bi1 Cl3 88.63(9) . . ?
N1 Bi1 Cl1 89.54(9) . . ?
N1 Bi1 Cl2 91.43(9) . . ?
N1 Bi1 N2 179.31(12) . 1_665 ?
N2 Bi1 Cl3 91.05(9) 1_665 2_676 ?
N2 Bi1 Cl3 90.69(9) 1_665 . ?
N2 Bi1 Cl2 89.25(9) 1_665 . ?
Bi1 Cl3 Bi1 94.12(3) . 2_676 ?
C5 N1 Bi1 120.6(3) . . ?
C1 N1 Bi1 120.9(3) . . ?
C1 N1 C5 118.1(4) . . ?
C12 N2 Bi1 123.0(3) . 1_445 ?
C12 N2 C8 118.0(4) . . ?
C8 N2 Bi1 118.6(3) . 1_445 ?
C4 C3 C6 119.5(4) . . ?
C2 C3 C6 124.2(4) . . ?
C2 C3 C4 116.2(4) . . ?
C11 C10 C7 119.0(4) . . ?
C9 C10 C11 117.1(4) . . ?
C9 C10 C7 124.0(4) . . ?
C3 C6 H6 117.7 . . ?
C7 C6 C3 124.6(4) . . ?
C7 C6 H6 117.7 . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C7 H7 117.3 . . ?
C6 C7 C10 125.3(4) . . ?
C6 C7 H7 117.3 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(4) . . ?
C2 C1 H1 118.6 . . ?
N2 C12 C11 122.8(4) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N2 C8 C9 122.6(4) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.726(2)
2 0.274(2)

####################################################################### 
# 
# 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_1D-[Sb2Cl6(4-bpe)2]
_database_code_depnum_ccdc_archive 'CCDC 1955308'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Cl3 N2 Sb'
_chemical_formula_sum            'C12 H10 Cl3 N2 Sb'
_chemical_formula_weight         410.32
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.8540(18)
_cell_length_b                   9.0738(18)
_cell_length_c                   9.4445(19)
_cell_angle_alpha                77.42(3)
_cell_angle_beta                 69.22(3)
_cell_angle_gamma                75.99(3)
_cell_volume                     681.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.265
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0609 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.8691. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2918
_reflns_number_total             3406
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C9(H9), C6(H6), C2(H2), C4(H4), C11(H11), C1(H1), C5(H5),
 C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.57628(2) 1.05960(2) 0.27607(2) 0.01038(7) Uani 1 1 d . . . . .
Cl2 Cl 0.79351(9) 0.93080(9) 0.08088(9) 0.01537(16) Uani 1 1 d . . . . .
Cl1 Cl 0.45958(9) 1.23067(9) 0.09259(9) 0.01478(16) Uani 1 1 d . . . . .
Cl3 Cl 0.26848(10) 1.17353(9) 0.51230(9) 0.01752(17) Uani 1 1 d . . . . .
N2 N -0.2393(3) 0.2484(3) 0.2223(3) 0.0148(6) Uani 1 1 d . . . . .
N1 N 0.4189(3) 0.8808(3) 0.2862(3) 0.0124(5) Uani 1 1 d . . . . .
C3 C 0.2360(4) 0.6643(3) 0.2990(3) 0.0125(6) Uani 1 1 d . . . . .
C7 C 0.0284(4) 0.5732(3) 0.2385(4) 0.0133(6) Uani 1 1 d . . . . .
H7 H -0.0011 0.6752 0.1925 0.016 Uiso 1 1 calc R . . . .
C10 C -0.2556(4) 0.3912(4) 0.1469(4) 0.0148(7) Uani 1 1 d . . . . .
H10 H -0.3289 0.4202 0.0885 0.018 Uiso 1 1 calc R . . . .
C8 C -0.0609(4) 0.4590(3) 0.2345(4) 0.0131(6) Uani 1 1 d . . . . .
C9 C -0.1701(4) 0.4980(3) 0.1504(4) 0.0126(6) Uani 1 1 d . . . . .
H9 H -0.1856 0.5985 0.0955 0.015 Uiso 1 1 calc R . . . .
C6 C 0.1471(4) 0.5471(3) 0.3008(4) 0.0144(7) Uani 1 1 d . . . . .
H6 H 0.1760 0.4462 0.3495 0.017 Uiso 1 1 calc R . . . .
C2 C 0.1818(4) 0.8210(3) 0.2625(4) 0.0133(6) Uani 1 1 d . . . . .
H2 H 0.0805 0.8562 0.2418 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3818(4) 0.6207(4) 0.3350(4) 0.0142(7) Uani 1 1 d . . . . .
H4 H 0.4203 0.5156 0.3660 0.017 Uiso 1 1 calc R . . . .
C11 C -0.0431(4) 0.3083(4) 0.3114(4) 0.0154(7) Uani 1 1 d . . . . .
H11 H 0.0308 0.2750 0.3691 0.018 Uiso 1 1 calc R . . . .
C1 C 0.2756(4) 0.9251(4) 0.2567(4) 0.0139(6) Uani 1 1 d . . . . .
H1 H 0.2374 1.0314 0.2311 0.017 Uiso 1 1 calc R . . . .
C5 C 0.4704(4) 0.7311(4) 0.3256(4) 0.0148(7) Uani 1 1 d . . . . .
H5 H 0.5711 0.6995 0.3477 0.018 Uiso 1 1 calc R . . . .
C12 C -0.1335(4) 0.2093(4) 0.3025(4) 0.0157(7) Uani 1 1 d . . . . .
H12 H -0.1205 0.1079 0.3559 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl2 2.4077(13) . ?
Sb1 Cl1 2.4088(11) . ?
Sb1 Cl3 2.9663(15) . ?
Sb1 Cl3 3.0099(13) 2_676 ?
Sb1 N2 2.500(3) 1_665 ?
Sb1 N1 2.348(3) . ?
N2 Sb1 2.500(3) 1_445 ?
N2 C10 1.337(4) . ?
N2 C12 1.343(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.339(4) . ?
C3 C6 1.462(4) . ?
C3 C2 1.395(4) . ?
C3 C4 1.394(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.460(4) . ?
C7 C6 1.328(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(4) . ?
C8 C9 1.396(4) . ?
C8 C11 1.403(4) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sb1 Cl1 92.77(4) . . ?
Cl2 Sb1 Cl3 83.16(4) . 2_676 ?
Cl2 Sb1 Cl3 168.07(3) . . ?
Cl2 Sb1 N2 85.83(7) . 1_665 ?
Cl1 Sb1 Cl3 175.28(3) . 2_676 ?
Cl1 Sb1 Cl3 86.04(4) . . ?
Cl1 Sb1 N2 86.18(7) . 1_665 ?
Cl3 Sb1 Cl3 97.44(4) . 2_676 ?
N2 Sb1 Cl3 105.92(7) 1_665 . ?
N2 Sb1 Cl3 95.88(7) 1_665 2_676 ?
N1 Sb1 Cl2 87.15(7) . . ?
N1 Sb1 Cl1 88.95(7) . . ?
N1 Sb1 Cl3 88.46(7) . 2_676 ?
N1 Sb1 Cl3 80.96(7) . . ?
N1 Sb1 N2 171.24(9) . 1_665 ?
C10 N2 Sb1 126.8(2) . 1_445 ?
C10 N2 C12 117.7(3) . . ?
C12 N2 Sb1 114.2(2) . 1_445 ?
C1 N1 Sb1 121.6(2) . . ?
C5 N1 Sb1 119.7(2) . . ?
C5 N1 C1 118.7(3) . . ?
C2 C3 C6 122.9(3) . . ?
C4 C3 C6 119.9(3) . . ?
C4 C3 C2 117.2(3) . . ?
C8 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C6 C7 C8 125.9(3) . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.6(3) . . ?
C9 C10 H10 118.7 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 C11 116.7(3) . . ?
C11 C8 C7 123.5(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C3 C6 H6 118.0 . . ?
C7 C6 C3 124.0(3) . . ?
C7 C6 H6 118.0 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C8 C11 H11 120.3 . . ?
C12 C11 C8 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C12 C11 123.4(3) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Bi2Br6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955310'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Bi Br3 N2'
_chemical_formula_sum            'C12 H12 Bi Br3 N2'
_chemical_formula_weight         632.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.9483(4)
_cell_length_b                   9.4511(4)
_cell_length_c                   10.5223(6)
_cell_angle_alpha                69.645(3)
_cell_angle_beta                 70.592(3)
_cell_angle_gamma                78.476(2)
_cell_volume                     783.33(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.798
_cell_measurement_theta_min      2.309
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    18.890
_exptl_absorpt_correction_T_max  0.429881
_exptl_absorpt_correction_T_min  0.225672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 71319 reflections, Rint = 0.0904
 (33227 with I > 3sig(I), Rint = 0.0654)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.206
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3098
_reflns_number_total             3504
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.948
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+3.4984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5859(13)
 0.4141(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim C5 \\sim C4 \\sim C3 \\sim C2: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C1(H1), C9(H9), C8(H8), C12(H12), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.57169(3) 1.04989(3) 0.26761(3) 0.01019(10) Uani 1 1 d . . . . .
Br2 Br 0.46952(10) 1.25652(9) 0.05544(10) 0.01582(19) Uani 1 1 d . . . . .
Br3 Br 0.69034(10) 0.82815(9) 0.51239(10) 0.0171(2) Uani 1 1 d . . . . .
Br1 Br 0.80486(10) 0.91625(9) 0.09960(10) 0.01699(19) Uani 1 1 d . . . . .
N1 N 0.3933(8) 0.8666(8) 0.2887(8) 0.0154(13) Uani 1 1 d . U . . .
C3 C 0.1838(10) 0.6670(9) 0.3134(9) 0.0152(14) Uani 1 1 d . U . . .
N2 N -0.2452(8) 0.2372(7) 0.2405(8) 0.0159(15) Uani 1 1 d . . . . .
C2 C 0.1564(10) 0.8225(10) 0.2536(10) 0.0184(16) Uani 1 1 d . U . . .
H2 H 0.065314 0.863932 0.220764 0.022 Uiso 1 1 calc R . . . .
C6 C 0.0711(9) 0.5619(9) 0.3230(9) 0.0134(16) Uani 1 1 d . . . . .
H6A H -0.039665 0.601883 0.361487 0.016 Uiso 1 1 calc R . . . .
H6B H 0.091121 0.461097 0.389479 0.016 Uiso 1 1 calc R . . . .
C11 C -0.1712(10) 0.4896(10) 0.1630(10) 0.0166(18) Uani 1 1 d . . . . .
H11 H -0.196568 0.595138 0.123502 0.020 Uiso 1 1 calc R . . . .
C7 C 0.0896(10) 0.5438(9) 0.1786(9) 0.0147(16) Uani 1 1 d . . . . .
H7A H 0.068654 0.643581 0.111187 0.018 Uiso 1 1 calc R . . . .
H7B H 0.199316 0.501827 0.139585 0.018 Uiso 1 1 calc R . . . .
C10 C -0.0285(10) 0.4373(10) 0.1997(9) 0.0153(17) Uani 1 1 d . . . . .
C1 C 0.2644(11) 0.9165(9) 0.2425(11) 0.0180(16) Uani 1 1 d . U . . .
H1 H 0.245376 1.022398 0.199583 0.022 Uiso 1 1 calc R . . . .
C9 C -0.0006(12) 0.2815(10) 0.2591(12) 0.023(2) Uani 1 1 d . . . . .
H9 H 0.093288 0.240557 0.287523 0.028 Uiso 1 1 calc R . . . .
C8 C -0.1086(11) 0.1874(10) 0.2764(12) 0.023(2) Uani 1 1 d . . . . .
H8 H -0.086061 0.081345 0.315900 0.028 Uiso 1 1 calc R . . . .
C12 C -0.2745(10) 0.3878(10) 0.1844(10) 0.0168(18) Uani 1 1 d . . . . .
H12 H -0.370395 0.425340 0.158521 0.020 Uiso 1 1 calc R . . . .
C4 C 0.3190(11) 0.6129(10) 0.3583(11) 0.0205(16) Uani 1 1 d . U . . .
H4 H 0.342477 0.507165 0.398237 0.025 Uiso 1 1 calc R . . . .
C5 C 0.4214(11) 0.7159(10) 0.3445(11) 0.0207(16) Uani 1 1 d . U . . .
H5 H 0.513944 0.677576 0.375611 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br2 2.6914(9) . ?
Bi1 Br3 3.0585(9) 2_676 ?
Bi1 Br3 3.0540(9) . ?
Bi1 Br1 2.6689(9) . ?
Bi1 N1 2.489(6) . ?
Bi1 N2 2.529(6) 1_665 ?
N1 C1 1.337(11) . ?
N1 C5 1.345(11) . ?
C3 C2 1.389(12) . ?
C3 C6 1.509(10) . ?
C3 C4 1.384(12) . ?
N2 C8 1.346(12) . ?
N2 C12 1.346(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.538(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.402(12) . ?
C11 C12 1.378(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C10 1.514(10) . ?
C10 C9 1.392(12) . ?
C1 H1 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.368(13) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.405(13) . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Bi1 Br3 177.20(3) . . ?
Br2 Bi1 Br3 91.29(3) . 2_676 ?
Br3 Bi1 Br3 87.31(2) . 2_676 ?
Br1 Bi1 Br2 94.90(3) . . ?
Br1 Bi1 Br3 173.60(3) . 2_676 ?
Br1 Bi1 Br3 86.58(3) . . ?
N1 Bi1 Br2 90.97(16) . . ?
N1 Bi1 Br3 91.45(16) . . ?
N1 Bi1 Br3 90.02(17) . 2_676 ?
N1 Bi1 Br1 88.24(17) . . ?
N1 Bi1 N2 178.8(2) . 1_665 ?
N2 Bi1 Br2 88.19(16) 1_665 . ?
N2 Bi1 Br3 89.41(16) 1_665 . ?
N2 Bi1 Br3 90.90(17) 1_665 2_676 ?
N2 Bi1 Br1 90.94(17) 1_665 . ?
Bi1 Br3 Bi1 92.69(2) . 2_676 ?
C1 N1 Bi1 120.1(5) . . ?
C1 N1 C5 117.2(7) . . ?
C5 N1 Bi1 122.7(6) . . ?
C2 C3 C6 120.1(7) . . ?
C4 C3 C2 118.0(8) . . ?
C4 C3 C6 121.8(8) . . ?
C8 N2 Bi1 120.1(5) . 1_445 ?
C8 N2 C12 117.3(7) . . ?
C12 N2 Bi1 122.5(5) . 1_445 ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.0(8) . . ?
C1 C2 H2 120.5 . . ?
C3 C6 H6A 109.1 . . ?
C3 C6 H6B 109.1 . . ?
C3 C6 C7 112.4(7) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(8) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C10 C7 C6 108.2(6) . . ?
C10 C7 H7A 110.1 . . ?
C10 C7 H7B 110.1 . . ?
C11 C10 C7 122.2(8) . . ?
C9 C10 C11 116.8(7) . . ?
C9 C10 C7 121.0(8) . . ?
N1 C1 C2 123.8(8) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 119.9(9) . . ?
C8 C9 H9 120.0 . . ?
N2 C8 C9 123.4(8) . . ?
N2 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
N2 C12 C11 122.7(8) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.5(8) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5859(13)
2 0.4141(13)

####################################################################### 
# 
# 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_twin_0t
_database_code_depnum_ccdc_archive 'CCDC 1955302'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 I3 N2 Sb'
_chemical_formula_sum            'C10 H8 I3 N2 Sb'
_chemical_formula_weight         658.63
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   7.6243(5)
_cell_length_b                   9.9837(7)
_cell_length_c                   10.7548(7)
_cell_angle_alpha                117.035(3)
_cell_angle_beta                 90.144(3)
_cell_angle_gamma                95.474(3)
_cell_volume                     724.89(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.114
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    8.269
_exptl_absorpt_correction_T_max  0.430168
_exptl_absorpt_correction_T_min  0.294294
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 80982 reflections, Rint = 0.0514
 (49999 with I > 3sig(I), Rint = 0.0464)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3201
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3095
_reflns_number_total             3201
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+0.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6938(5)
 0.3062(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C5(H5), C7(H7), C1(H1), C10(H10), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.21825(3) 0.44123(3) 0.08310(2) 0.01120(6) Uani 1 1 d . . . . .
I3 I 0.26053(3) 0.64168(3) 0.51757(2) 0.01326(6) Uani 1 1 d . . . . .
Sb1 Sb 0.44553(3) 0.40267(3) 0.26362(2) 0.00850(6) Uani 1 1 d . . . . .
I2 I 0.63955(3) 0.21030(3) 0.03371(2) 0.01412(6) Uani 1 1 d . . . . .
N1 N 0.6346(4) 0.6189(4) 0.2824(3) 0.0106(6) Uani 1 1 d . . . . .
N2 N 1.2284(4) 1.1892(3) 0.2522(3) 0.0120(6) Uani 1 1 d . . . . .
C8 C 0.9936(4) 0.9705(4) 0.2766(4) 0.0099(7) Uani 1 1 d . . . . .
C2 C 0.9302(5) 0.7337(4) 0.3008(4) 0.0121(7) Uani 1 1 d . . . . .
H2 H 1.053071 0.730919 0.312464 0.015 Uiso 1 1 calc R . . . .
C4 C 0.6868(4) 0.8575(4) 0.2782(4) 0.0105(7) Uani 1 1 d . . . . .
H4 H 0.640299 0.939870 0.272995 0.013 Uiso 1 1 calc R . . . .
C3 C 0.8694(4) 0.8537(4) 0.2879(4) 0.0098(7) Uani 1 1 d . . . . .
C9 C 1.1615(5) 1.0133(4) 0.3443(4) 0.0127(7) Uani 1 1 d . . . . .
H9 H 1.198866 0.967803 0.399135 0.015 Uiso 1 1 calc R . . . .
C5 C 0.5750(4) 0.7378(4) 0.2765(4) 0.0119(7) Uani 1 1 d . . . . .
H5 H 0.451185 0.740661 0.270850 0.014 Uiso 1 1 calc R . . . .
C7 C 0.9489(5) 1.0391(4) 0.1961(4) 0.0130(7) Uani 1 1 d . . . . .
H7 H 0.836497 1.012026 0.147884 0.016 Uiso 1 1 calc R . . . .
C1 C 0.8104(4) 0.6179(4) 0.2964(4) 0.0123(7) Uani 1 1 d . . . . .
H1 H 0.853388 0.535261 0.303435 0.015 Uiso 1 1 calc R . . . .
C10 C 1.2717(5) 1.1227(4) 0.3300(4) 0.0145(8) Uani 1 1 d . . . . .
H10 H 1.384400 1.152550 0.377880 0.017 Uiso 1 1 calc R . . . .
C6 C 1.0675(5) 1.1472(5) 0.1859(4) 0.0146(8) Uani 1 1 d . . . . .
H6 H 1.034466 1.193193 0.130293 0.018 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sb1 2.7767(3) . ?
I3 Sb1 3.1432(4) . ?
Sb1 I2 2.8695(4) . ?
Sb1 N1 2.406(3) . ?
Sb1 N2 2.527(3) 1_445 ?
N1 C5 1.338(5) . ?
N1 C1 1.350(4) . ?
N2 C10 1.339(5) . ?
N2 C6 1.347(5) . ?
C8 C3 1.480(5) . ?
C8 C9 1.400(5) . ?
C8 C7 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C2 C1 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(5) . ?
C4 C5 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.385(5) . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sb1 I3 89.086(10) . . ?
I1 Sb1 I2 91.004(11) . . ?
I2 Sb1 I3 174.032(11) . . ?
N1 Sb1 I1 88.94(7) . . ?
N1 Sb1 I3 84.51(7) . . ?
N1 Sb1 I2 89.52(7) . . ?
N1 Sb1 N2 175.51(10) . 1_445 ?
N2 Sb1 I1 88.97(7) 1_445 . ?
N2 Sb1 I3 91.48(7) 1_445 . ?
N2 Sb1 I2 94.49(7) 1_445 . ?
C5 N1 Sb1 123.5(2) . . ?
C5 N1 C1 118.6(3) . . ?
C1 N1 Sb1 117.9(2) . . ?
C10 N2 Sb1 116.4(2) . 1_665 ?
C10 N2 C6 117.7(3) . . ?
C6 N2 Sb1 125.5(2) . 1_665 ?
C9 C8 C3 121.3(3) . . ?
C7 C8 C3 121.0(3) . . ?
C7 C8 C9 117.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C2 C3 C8 121.0(3) . . ?
C2 C3 C4 118.4(3) . . ?
C4 C3 C8 120.5(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C6 C7 122.1(4) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6938(5)
2 0.3062(5)

####################################################################### 
# 
# 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_beta-1D-[Sb2Cl6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955305'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
;
Antimony 1,2-di(pyridin-4-yl)ethane trichloride
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cl3 N2 Sb'
_chemical_formula_sum            'C12 H12 Cl3 N2 Sb'
_chemical_formula_weight         412.34
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.9715(11)
_cell_length_b                   9.0939(13)
_cell_length_c                   10.1897(15)
_cell_angle_alpha                70.894(4)
_cell_angle_beta                 73.050(3)
_cell_angle_gamma                77.176(3)
_cell_volume                     744.02(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5105
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.3435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.176
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2162
_reflns_number_total             2632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C11(H11), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.41784(4) 0.41754(4) 0.72125(4) 0.03905(15) Uani 1 1 d . . . . .
Cl2 Cl 0.5211(2) 0.22781(18) 0.91521(18) 0.0661(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2067(2) 0.5265(2) 0.88615(18) 0.0668(5) Uani 1 1 d . . . . .
Cl3 Cl 0.2950(2) 0.6738(2) 0.4922(2) 0.0863(7) Uani 1 1 d . . . . .
N1 N 0.5731(6) 0.5907(5) 0.7267(5) 0.0481(12) Uani 1 1 d . . . . .
C1 C 0.7139(8) 0.5380(7) 0.7551(7) 0.0646(19) Uani 1 1 d . . . . .
H1 H 0.743581 0.430003 0.785467 0.078 Uiso 1 1 calc R . . . .
C2 C 0.8174(8) 0.6350(8) 0.7417(8) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.914503 0.592516 0.763475 0.084 Uiso 1 1 calc R . . . .
C3 C 0.7781(8) 0.7952(7) 0.6961(6) 0.0543(16) Uani 1 1 d . . . . .
C4 C 0.6330(9) 0.8485(7) 0.6643(7) 0.067(2) Uani 1 1 d . . . . .
H4 H 0.601539 0.955968 0.631414 0.081 Uiso 1 1 calc R . . . .
C5 C 0.5347(8) 0.7448(7) 0.6806(7) 0.0646(18) Uani 1 1 d . . . . .
H5 H 0.437375 0.784124 0.658551 0.078 Uiso 1 1 calc R . . . .
C6 C 0.8926(9) 0.9014(8) 0.6777(7) 0.076(2) Uani 1 1 d . . . . .
H6A H 0.994477 0.862987 0.624894 0.091 Uiso 1 1 calc R . . . .
H6B H 0.858987 1.005181 0.620121 0.091 Uiso 1 1 calc R . . . .
N2 N 1.2433(6) 1.2187(5) 0.7576(5) 0.0496(12) Uani 1 1 d . . . . .
C12 C 1.2584(8) 1.0696(7) 0.8343(7) 0.0587(17) Uani 1 1 d . . . . .
H12 H 1.341052 1.031789 0.879781 0.070 Uiso 1 1 calc R . . . .
C11 C 1.1568(8) 0.9681(7) 0.8496(7) 0.0644(19) Uani 1 1 d . . . . .
H11 H 1.174483 0.863214 0.901395 0.077 Uiso 1 1 calc R . . . .
C10 C 1.0294(8) 1.0210(7) 0.7888(7) 0.0579(17) Uani 1 1 d . . . . .
C9 C 1.0182(9) 1.1752(7) 0.7047(8) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.938679 1.215494 0.655690 0.086 Uiso 1 1 calc R . . . .
C8 C 1.1239(8) 1.2682(7) 0.6938(8) 0.066(2) Uani 1 1 d . . . . .
H8 H 1.111817 1.372285 0.638653 0.079 Uiso 1 1 calc R . . . .
C7 C 0.9112(10) 0.9156(9) 0.8085(7) 0.080(2) Uani 1 1 d . . . . .
H7A H 0.943236 0.811652 0.866897 0.096 Uiso 1 1 calc R . . . .
H7B H 0.809876 0.955899 0.860579 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl2 2.4223(13) . ?
Sb1 Cl1 2.4072(17) . ?
Sb1 Cl3 3.004(2) 2_666 ?
Sb1 Cl3 2.9816(18) . ?
Sb1 N1 2.345(5) . ?
Sb1 N2 2.518(5) 1_445 ?
N1 C1 1.327(7) . ?
N1 C5 1.324(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(9) . ?
C3 C4 1.377(9) . ?
C3 C6 1.494(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(8) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.440(9) . ?
N2 C12 1.324(7) . ?
N2 C8 1.332(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(8) . ?
C10 C9 1.383(8) . ?
C10 C7 1.511(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.363(8) . ?
C8 H8 0.9300 . ?
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
Cl2 Sb1 Cl3 90.38(6) . 2_666 ?
Cl2 Sb1 Cl3 174.80(6) . . ?
Cl2 Sb1 N2 85.80(11) . 1_445 ?
Cl1 Sb1 Cl2 91.58(6) . . ?
Cl1 Sb1 Cl3 170.98(6) . 2_666 ?
Cl1 Sb1 Cl3 85.79(6) . . ?
Cl1 Sb1 N2 86.52(12) . 1_445 ?
Cl3 Sb1 Cl3 91.54(5) . 2_666 ?
N1 Sb1 Cl2 87.18(11) . . ?
N1 Sb1 Cl1 88.04(13) . . ?
N1 Sb1 Cl3 88.25(11) . . ?
N1 Sb1 Cl3 83.27(13) . 2_666 ?
N1 Sb1 N2 170.98(15) . 1_445 ?
N2 Sb1 Cl3 98.50(11) 1_445 . ?
N2 Sb1 Cl3 102.41(12) 1_445 2_666 ?
Sb1 Cl3 Sb1 88.46(5) . 2_666 ?
C1 N1 Sb1 120.8(4) . . ?
C5 N1 Sb1 121.1(4) . . ?
C5 N1 C1 117.4(5) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(6) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.3(6) . . ?
C2 C3 C6 120.2(6) . . ?
C4 C3 C6 123.5(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6A 108.5 . . ?
C3 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C3 115.2(6) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C12 N2 Sb1 126.3(4) . 1_665 ?
C12 N2 C8 116.8(5) . . ?
C8 N2 Sb1 116.9(4) . 1_665 ?
N2 C12 H12 118.6 . . ?
N2 C12 C11 122.8(6) . . ?
C11 C12 H12 118.6 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C11 C10 C9 116.1(6) . . ?
C11 C10 C7 122.1(6) . . ?
C9 C10 C7 121.7(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
N2 C8 C9 123.8(5) . . ?
N2 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C6 C7 C10 114.8(6) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C10 C7 H7A 108.6 . . ?
C10 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Bi2I6(4-bpe)2]
_database_code_depnum_ccdc_archive 'CCDC 1955315'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Bi I3 N2'
_chemical_formula_sum            'C12 H10 Bi I3 N2'
_chemical_formula_weight         771.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.9814(5)
_cell_length_b                   9.6454(5)
_cell_length_c                   10.7022(6)
_cell_angle_alpha                67.547(2)
_cell_angle_beta                 84.936(2)
_cell_angle_gamma                78.170(2)
_cell_volume                     838.59(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.409
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    16.021
_exptl_absorpt_correction_T_max  0.430176
_exptl_absorpt_correction_T_min  0.251684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 88310 reflections, Rint = 0.0707
 (50421 with I > 3sig(I), Rint = 0.0562)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.222
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3454
_reflns_number_total             3754
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+3.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5934(9)
 0.4066(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C7(H7), C2(H2), C4(H4), C6(H6), C12(H12), C1(H1), C8(H8),
 C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi -0.03817(2) 0.40736(2) 0.73513(2) 0.01100(6) Uani 1 1 d . . . . .
I1 I -0.25939(4) 0.50639(4) 0.91062(4) 0.01465(9) Uani 1 1 d . . . . .
I3 I -0.20961(4) 0.68169(4) 0.48192(4) 0.01419(9) Uani 1 1 d . . . . .
I2 I 0.14663(4) 0.16439(4) 0.95040(4) 0.01637(9) Uani 1 1 d . . . . .
N2 N 0.7903(5) 1.2316(5) 0.7152(5) 0.0153(11) Uani 1 1 d . . . . .
C11 C 0.7535(7) 1.0469(7) 0.6296(6) 0.0158(12) Uani 1 1 d . . . . .
H11 H 0.791344 0.988980 0.575149 0.019 Uiso 1 1 calc R . . . .
N1 N 0.1207(5) 0.5957(5) 0.7300(5) 0.0142(10) Uani 1 1 d . . . . .
C3 C 0.2980(6) 0.8018(6) 0.7292(6) 0.0117(11) Uani 1 1 d . . . . .
C5 C 0.2713(7) 0.5724(6) 0.7023(6) 0.0144(12) Uani 1 1 d . . . . .
H5 H 0.316316 0.483864 0.684055 0.017 Uiso 1 1 calc R . . . .
C7 C 0.5279(7) 0.9206(7) 0.6888(6) 0.0153(12) Uani 1 1 d . . . . .
H7 H 0.575979 0.852965 0.645804 0.018 Uiso 1 1 calc R . . . .
C2 C 0.1447(6) 0.8238(6) 0.7580(6) 0.0136(12) Uani 1 1 d . . . . .
H2 H 0.097424 0.910713 0.777750 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3623(7) 0.6736(7) 0.6996(6) 0.0159(12) Uani 1 1 d . . . . .
H4 H 0.467492 0.655529 0.677800 0.019 Uiso 1 1 calc R . . . .
C6 C 0.3879(7) 0.9095(7) 0.7348(6) 0.0153(12) Uani 1 1 d . . . . .
H6 H 0.340426 0.979029 0.776086 0.018 Uiso 1 1 calc R . . . .
C12 C 0.8353(7) 1.1483(7) 0.6400(6) 0.0167(13) Uani 1 1 d . . . . .
H12 H 0.928461 1.158958 0.591024 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6156(6) 1.0292(6) 0.6985(6) 0.0124(12) Uani 1 1 d . . . . .
C1 C 0.0588(7) 0.7192(7) 0.7582(6) 0.0146(12) Uani 1 1 d . . . . .
H1 H -0.046857 0.735786 0.778824 0.018 Uiso 1 1 calc R . . . .
C8 C 0.6555(7) 1.2157(7) 0.7815(7) 0.0214(14) Uani 1 1 d . . . . .
H8 H 0.620047 1.275936 0.834455 0.026 Uiso 1 1 calc R . . . .
C9 C 0.5682(7) 1.1186(7) 0.7766(6) 0.0195(13) Uani 1 1 d . . . . .
H9 H 0.475116 1.111197 0.826092 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I1 2.8846(4) . ?
Bi1 I3 3.3036(4) 2_566 ?
Bi1 I3 3.2101(5) . ?
Bi1 I2 2.9173(5) . ?
Bi1 N2 2.588(5) 1_445 ?
Bi1 N1 2.513(5) . ?
N2 C12 1.326(8) . ?
N2 C8 1.355(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(8) . ?
C11 C10 1.392(8) . ?
N1 C5 1.350(7) . ?
N1 C1 1.338(8) . ?
C3 C2 1.375(8) . ?
C3 C4 1.392(8) . ?
C3 C6 1.460(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.319(8) . ?
C7 C10 1.471(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(8) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C10 C9 1.400(8) . ?
C1 H1 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.357(8) . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Bi1 I3 176.001(13) . 2_566 ?
I1 Bi1 I3 88.470(12) . . ?
I1 Bi1 I2 96.133(13) . . ?
I3 Bi1 I3 87.846(12) . 2_566 ?
I2 Bi1 I3 174.152(13) . . ?
I2 Bi1 I3 87.449(12) . 2_566 ?
N2 Bi1 I1 90.63(11) 1_445 . ?
N2 Bi1 I3 90.88(11) 1_445 2_566 ?
N2 Bi1 I3 89.30(11) 1_445 . ?
N2 Bi1 I2 94.25(11) 1_445 . ?
N1 Bi1 I1 91.06(11) . . ?
N1 Bi1 I3 85.10(11) . . ?
N1 Bi1 I3 87.08(11) . 2_566 ?
N1 Bi1 I2 91.19(11) . . ?
N1 Bi1 N2 174.10(15) . 1_445 ?
Bi1 I3 Bi1 92.154(12) . 2_566 ?
C12 N2 Bi1 119.9(4) . 1_665 ?
C12 N2 C8 116.8(5) . . ?
C8 N2 Bi1 123.2(4) . 1_665 ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C5 N1 Bi1 120.6(4) . . ?
C1 N1 Bi1 120.7(4) . . ?
C1 N1 C5 118.6(5) . . ?
C2 C3 C4 117.9(5) . . ?
C2 C3 C6 119.5(5) . . ?
C4 C3 C6 122.5(5) . . ?
N1 C5 H5 119.0 . . ?
N1 C5 C4 122.1(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C7 H7 117.3 . . ?
C6 C7 C10 125.4(6) . . ?
C10 C7 H7 117.3 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C6 H6 116.5 . . ?
C7 C6 C3 127.0(6) . . ?
C7 C6 H6 116.5 . . ?
N2 C12 C11 123.2(5) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C11 C10 C7 120.6(5) . . ?
C11 C10 C9 116.3(5) . . ?
C9 C10 C7 123.1(5) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C8 H8 118.2 . . ?
N2 C8 C9 123.6(6) . . ?
C9 C8 H8 118.2 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5934(9)
2 0.4066(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_1D-[Bi2I6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955312'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Bi I3 N2'
_chemical_formula_sum            'C12 H12 Bi I3 N2'
_chemical_formula_weight         773.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   9.2174(7)
_cell_length_b                   9.8640(8)
_cell_length_c                   11.0619(8)
_cell_angle_alpha                66.722(2)
_cell_angle_beta                 73.097(2)
_cell_angle_gamma                84.010(2)
_cell_volume                     883.91(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    15.200
_exptl_absorpt_correction_T_max  0.430171
_exptl_absorpt_correction_T_min  0.215626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 70615 reflections, Rint = 0.0744
 (43182 with I > 3sig(I), Rint = 0.0668)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.221
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3679
_reflns_number_total             3941
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+1.3076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4759(8)
 0.5241(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C12(H12), C4(H4), C11(H11), C8(H8), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.06676(2) 0.05593(2) 0.26677(2) 0.02025(6) Uani 1 1 d . . . . .
I3 I 0.18558(5) -0.17460(4) 0.52357(4) 0.03539(10) Uani 1 1 d . . . . .
I1 I 0.29260(4) -0.06515(5) 0.09692(4) 0.03969(11) Uani 1 1 d . . . . .
I2 I -0.03567(5) 0.27220(5) 0.04315(4) 0.04035(11) Uani 1 1 d . . . . .
N2 N 0.8769(5) 0.8681(5) 0.3024(5) 0.0280(10) Uani 1 1 d . . . . .
N1 N 0.2613(5) 0.2450(5) 0.2278(5) 0.0293(10) Uani 1 1 d . . . . .
C6 C 0.5826(6) 0.5569(6) 0.1847(6) 0.0301(12) Uani 1 1 d . . . . .
H6A H 0.566531 0.656596 0.119581 0.036 Uiso 1 1 calc R . . . .
H6B H 0.687216 0.526817 0.150174 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6712(6) 0.6678(6) 0.3214(5) 0.0263(12) Uani 1 1 d . . . . .
C7 C 0.5626(6) 0.5611(6) 0.3249(6) 0.0303(12) Uani 1 1 d . . . . .
H7A H 0.457292 0.589940 0.359329 0.036 Uiso 1 1 calc R . . . .
H7B H 0.578447 0.461018 0.389531 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6361(7) 0.8135(7) 0.2921(8) 0.0415(16) Uani 1 1 d . . . . .
H9 H 0.539494 0.848001 0.279203 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2270(7) 0.3863(7) 0.1966(8) 0.0433(17) Uani 1 1 d . . . . .
H5 H 0.128864 0.417465 0.185882 0.052 Uiso 1 1 calc R . . . .
C3 C 0.4711(7) 0.4495(6) 0.1939(6) 0.0301(13) Uani 1 1 d . . . . .
C12 C 0.9097(7) 0.7261(7) 0.3341(7) 0.0415(16) Uani 1 1 d . . . . .
H12 H 1.004827 0.693059 0.351641 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3291(8) 0.4900(7) 0.1791(8) 0.0436(17) Uani 1 1 d . . . . .
H4 H 0.300297 0.590448 0.156484 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8114(7) 0.6246(7) 0.3426(8) 0.0417(16) Uani 1 1 d . . . . .
H11 H 0.840648 0.524417 0.363181 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7411(7) 0.9099(7) 0.2815(8) 0.0460(17) Uani 1 1 d . . . . .
H8 H 0.715566 1.011221 0.258113 0.055 Uiso 1 1 calc R . . . .
C1 C 0.3990(8) 0.2036(7) 0.2423(9) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.425123 0.102522 0.264422 0.061 Uiso 1 1 calc R . . . .
C2 C 0.5061(8) 0.3028(7) 0.2263(9) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.603488 0.269331 0.237679 0.067 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I3 3.2594(4) . ?
Bi1 I3 3.2557(5) 2_556 ?
Bi1 I1 2.8758(4) . ?
Bi1 I2 2.8858(4) . ?
Bi1 N2 2.520(4) 1_445 ?
Bi1 N1 2.548(4) . ?
N2 C12 1.328(7) . ?
N2 C8 1.332(8) . ?
N1 C5 1.324(8) . ?
N1 C1 1.327(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(8) . ?
C6 C3 1.507(7) . ?
C10 C7 1.509(7) . ?
C10 C9 1.368(8) . ?
C10 C11 1.375(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(8) . ?
C3 C4 1.365(8) . ?
C3 C2 1.373(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(8) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.388(9) . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 Bi1 I3 89.395(12) 2_556 . ?
I1 Bi1 I3 86.962(14) . . ?
I1 Bi1 I3 176.244(13) . 2_556 ?
I1 Bi1 I2 94.715(15) . . ?
I2 Bi1 I3 177.061(13) . . ?
I2 Bi1 I3 88.963(14) . 2_556 ?
N2 Bi1 I3 89.38(11) 1_445 2_556 ?
N2 Bi1 I3 90.94(11) 1_445 . ?
N2 Bi1 I1 89.77(11) 1_445 . ?
N2 Bi1 I2 91.48(11) 1_445 . ?
N2 Bi1 N1 179.14(15) 1_445 . ?
N1 Bi1 I3 91.46(11) . 2_556 ?
N1 Bi1 I3 89.24(11) . . ?
N1 Bi1 I1 89.41(11) . . ?
N1 Bi1 I2 88.36(11) . . ?
Bi1 I3 Bi1 90.605(12) 2_556 . ?
C12 N2 Bi1 122.2(4) . 1_665 ?
C12 N2 C8 117.0(5) . . ?
C8 N2 Bi1 120.6(4) . 1_665 ?
C5 N1 Bi1 121.2(4) . . ?
C5 N1 C1 118.0(5) . . ?
C1 N1 Bi1 120.7(4) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C3 C6 C7 110.3(5) . . ?
C9 C10 C7 121.2(5) . . ?
C9 C10 C11 117.0(5) . . ?
C11 C10 C7 121.8(5) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C10 C7 C6 112.5(5) . . ?
C10 C7 H7A 109.1 . . ?
C10 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C4 C3 C6 122.4(5) . . ?
C4 C3 C2 116.9(5) . . ?
C2 C3 C6 120.5(5) . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C11 122.7(6) . . ?
C11 C12 H12 118.6 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C8 C9 123.1(6) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(6) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4759(8)
2 0.5241(8)

####################################################################### 
# 
# 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_1D-[SbCl3(4-bipy)]
_database_code_depnum_ccdc_archive 'CCDC 1955301'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Cl3 N2 Sb'
_chemical_formula_sum            'C10 H8 Cl3 N2 Sb'
_chemical_formula_weight         384.28
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   9.6210(19)
_cell_length_b                   11.545(2)
_cell_length_c                   11.876(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.13(3)
_cell_angle_gamma                90
_cell_volume                     1246.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.034
_cell_measurement_theta_min      2.531
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0856 before and 0.0552 after correction. The Ratio of minimum to maximum transmission is 0.7986. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2558
_reflns_number_total             3106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.402
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C7(H7), C10(H10), C1(H1), C4(H4), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.27923(3) 0.50750(2) -0.08285(2) 0.01135(9) Uani 1 1 d . . . . .
Cl1 Cl 0.06907(9) 0.38566(8) -0.13594(8) 0.01457(19) Uani 1 1 d . . . . .
Cl3 Cl 0.44313(11) 0.31039(8) -0.01319(9) 0.0208(2) Uani 1 1 d . . . . .
Cl2 Cl 0.12213(10) 0.68172(8) -0.11117(9) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.2729(4) 0.5000(2) 0.1097(3) 0.0135(6) Uani 1 1 d . . . . .
N2 N 0.2463(4) 0.4931(3) 0.6967(3) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.2697(4) 0.4950(3) 0.3432(3) 0.0128(7) Uani 1 1 d . . . . .
C2 C 0.2352(4) 0.3967(3) 0.2709(3) 0.0148(7) Uani 1 1 d . . . . .
H2 H 0.209724 0.326458 0.300938 0.018 Uiso 1 1 calc R . . . .
C9 C 0.1651(4) 0.4211(3) 0.4967(3) 0.0152(7) Uani 1 1 d . . . . .
H9 H 0.103118 0.369847 0.439504 0.018 Uiso 1 1 calc R . . . .
C7 C 0.3515(4) 0.5665(3) 0.5539(3) 0.0157(8) Uani 1 1 d . . . . .
H7 H 0.418828 0.617928 0.536532 0.019 Uiso 1 1 calc R . . . .
C10 C 0.1596(4) 0.4241(3) 0.6114(3) 0.0157(8) Uani 1 1 d . . . . .
H10 H 0.091407 0.375112 0.630820 0.019 Uiso 1 1 calc R . . . .
C8 C 0.2622(4) 0.4938(3) 0.4653(3) 0.0133(7) Uani 1 1 d . . . . .
C1 C 0.2383(4) 0.4021(3) 0.1555(3) 0.0138(7) Uani 1 1 d . . . . .
H1 H 0.215200 0.334585 0.107154 0.017 Uiso 1 1 calc R . . . .
C4 C 0.3107(4) 0.5953(3) 0.2952(3) 0.0154(7) Uani 1 1 d . . . . .
H4 H 0.339334 0.663113 0.342559 0.018 Uiso 1 1 calc R . . . .
C6 C 0.3408(4) 0.5625(3) 0.6667(3) 0.0174(8) Uani 1 1 d . . . . .
H6 H 0.403303 0.611368 0.726373 0.021 Uiso 1 1 calc R . . . .
C5 C 0.3089(4) 0.5945(3) 0.1787(3) 0.0144(7) Uani 1 1 d . . . . .
H5 H 0.334145 0.663421 0.146075 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.3725(10) . ?
Sb1 Cl3 2.7376(11) . ?
Sb1 Cl2 2.4717(10) . ?
Sb1 N1 2.309(3) . ?
Sb1 N2 2.538(3) 1_554 ?
N1 C1 1.342(4) . ?
N1 C5 1.340(5) . ?
N2 C10 1.342(5) . ?
N2 C6 1.345(5) . ?
C3 C2 1.396(5) . ?
C3 C8 1.476(5) . ?
C3 C4 1.403(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C9 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(5) . ?
C7 C6 1.378(5) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sb1 Cl3 86.78(4) . . ?
Cl1 Sb1 Cl2 90.94(3) . . ?
Cl1 Sb1 N2 83.08(8) . 1_554 ?
Cl2 Sb1 Cl3 169.57(3) . . ?
Cl2 Sb1 N2 92.82(8) . 1_554 ?
N1 Sb1 Cl1 86.80(9) . . ?
N1 Sb1 Cl3 82.47(8) . . ?
N1 Sb1 Cl2 87.25(8) . . ?
N1 Sb1 N2 169.88(10) . 1_554 ?
N2 Sb1 Cl3 97.00(7) 1_554 . ?
C1 N1 Sb1 121.6(2) . . ?
C5 N1 Sb1 119.3(2) . . ?
C5 N1 C1 119.2(3) . . ?
C10 N2 Sb1 130.8(2) . 1_556 ?
C10 N2 C6 117.4(3) . . ?
C6 N2 Sb1 111.6(2) . 1_556 ?
C2 C3 C8 121.2(3) . . ?
C2 C3 C4 117.6(3) . . ?
C4 C3 C8 121.2(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.2 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(4) . . ?
N2 C10 C9 122.9(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C9 C8 C3 121.4(3) . . ?
C9 C8 C7 117.4(3) . . ?
C7 C8 C3 121.2(3) . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N2 C6 C7 123.4(4) . . ?
N2 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Bi2Cl6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955311'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Bi Cl3 N2'
_chemical_formula_sum            'C12 H12 Bi Cl3 N2'
_chemical_formula_weight         499.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.8401(7)
_cell_length_b                   9.1362(7)
_cell_length_c                   10.5082(9)
_cell_angle_alpha                68.695(4)
_cell_angle_beta                 71.645(4)
_cell_angle_gamma                75.065(3)
_cell_volume                     740.55(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.428
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.2155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.3829.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28575
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.222
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2967
_reflns_number_total             3287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.400
_refine_diff_density_min         -2.727
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+9.7594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C7 \\sim C3 \\sim C12: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.001
C3 \\sim C12 \\sim C6 \\sim C4 \\sim C5 \\sim N1 \\sim C1 \\sim C2: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C4(H4), C5(H5), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N -0.2473(7) 0.2364(7) 0.2455(7) 0.0256(7) Uani 1 1 d . U . . .
C8 C -0.2793(8) 0.3921(8) 0.1860(8) 0.0243(7) Uani 1 1 d . U . . .
H8 H -0.3781 0.4356 0.1583 0.029 Uiso 1 1 calc R . . . .
C9 C -0.1744(8) 0.4947(8) 0.1625(8) 0.0246(7) Uani 1 1 d . U . . .
H9 H -0.2022 0.6058 0.1199 0.030 Uiso 1 1 calc R . . . .
C10 C -0.0296(8) 0.4344(8) 0.2012(8) 0.0250(7) Uani 1 1 d . U . . .
C11 C 0.0026(8) 0.2725(8) 0.2635(9) 0.0278(8) Uani 1 1 d . U . . .
H11 H 0.1006 0.2259 0.2920 0.033 Uiso 1 1 calc R . . . .
C7 C 0.0880(8) 0.5395(8) 0.1803(8) 0.0240(8) Uani 1 1 d . U . . .
H7A H 0.0664 0.6425 0.1079 0.029 Uiso 1 1 calc R . . . .
H7B H 0.1996 0.4881 0.1467 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1880(9) 0.6712(8) 0.3067(9) 0.0302(8) Uani 1 1 d . U . . .
C12 C -0.1080(8) 0.1775(8) 0.2846(9) 0.0284(8) Uani 1 1 d . U . . .
H12 H -0.0840 0.0661 0.3286 0.034 Uiso 1 1 calc R . . . .
C6 C 0.0720(9) 0.5687(8) 0.3194(8) 0.0285(9) Uani 1 1 d . U . . .
H6A H -0.0397 0.6204 0.3519 0.034 Uiso 1 1 calc R . . . .
H6B H 0.0911 0.4649 0.3917 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1847(9) 0.8226(8) 0.2174(9) 0.0308(8) Uani 1 1 d . U . . .
H4 H 0.1091 0.8649 0.1606 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2914(9) 0.9152(9) 0.2092(9) 0.0309(8) Uani 1 1 d . U . . .
H5 H 0.2872 1.0200 0.1449 0.037 Uiso 1 1 calc R . . . .
N1 N 0.3980(8) 0.8662(7) 0.2853(7) 0.0309(8) Uani 1 1 d . U . . .
C1 C 0.3972(9) 0.7211(9) 0.3769(9) 0.0344(8) Uani 1 1 d . U . . .
H1 H 0.4696 0.6842 0.4365 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2950(9) 0.6200(9) 0.3901(9) 0.0341(8) Uani 1 1 d . U . . .
H2 H 0.2995 0.5163 0.4564 0.041 Uiso 1 1 calc R . . . .
Bi1 Bi 0.57121(3) 1.04886(3) 0.27589(3) 0.01963(8) Uani 1 1 d . . . . .
Cl1 Cl 0.46868(19) 1.25672(18) 0.07024(19) 0.0249(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8009(2) 0.91409(19) 0.12168(19) 0.0244(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6849(2) 0.8254(2) 0.5165(2) 0.0280(4) 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
N2 C8 1.323(9) . ?
N2 C12 1.338(8) . ?
N2 Bi1 2.512(5) 1_445 ?
C8 H8 0.9500 . ?
C8 C9 1.391(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(9) . ?
C10 C11 1.376(9) . ?
C10 C7 1.506(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.536(11) . ?
C3 C6 1.504(9) . ?
C3 C4 1.359(10) . ?
C3 C2 1.370(10) . ?
C12 H12 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.386(9) . ?
C5 H5 0.9500 . ?
C5 N1 1.313(9) . ?
N1 C1 1.326(9) . ?
N1 Bi1 2.499(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(9) . ?
C2 H2 0.9500 . ?
Bi1 N2 2.512(5) 1_665 ?
Bi1 Cl1 2.5421(16) . ?
Bi1 Cl2 2.5206(17) . ?
Bi1 Cl3 2.9278(18) 2_676 ?
Bi1 Cl3 2.8918(17) . ?
Cl3 Bi1 2.9279(18) 2_676 ?

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
C8 N2 C12 117.8(6) . . ?
C8 N2 Bi1 122.9(4) . 1_445 ?
C12 N2 Bi1 119.3(4) . 1_445 ?
N2 C8 H8 118.6 . . ?
N2 C8 C9 122.7(6) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C7 122.3(6) . . ?
C11 C10 C9 117.1(6) . . ?
C11 C10 C7 120.5(6) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C7 H7A 109.6 . . ?
C10 C7 H7B 109.6 . . ?
C10 C7 C6 110.3(6) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C4 C3 C6 121.2(6) . . ?
C4 C3 C2 117.0(6) . . ?
C2 C3 C6 121.7(6) . . ?
N2 C12 C11 122.6(6) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C3 C6 C7 113.1(7) . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.2 . . ?
N1 C5 C4 123.7(7) . . ?
N1 C5 H5 118.2 . . ?
C5 N1 C1 116.5(6) . . ?
C5 N1 Bi1 121.3(5) . . ?
C1 N1 Bi1 121.9(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(7) . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
N2 Bi1 Cl1 87.23(14) 1_665 . ?
N2 Bi1 Cl2 88.52(15) 1_665 . ?
N2 Bi1 Cl3 92.58(15) 1_665 2_676 ?
N2 Bi1 Cl3 90.83(14) 1_665 . ?
N1 Bi1 N2 175.4(2) . 1_665 ?
N1 Bi1 Cl1 89.65(14) . . ?
N1 Bi1 Cl2 88.35(17) . . ?
N1 Bi1 Cl3 92.41(14) . . ?
N1 Bi1 Cl3 90.93(17) . 2_676 ?
Cl1 Bi1 Cl3 92.59(5) . 2_676 ?
Cl1 Bi1 Cl3 176.98(5) . . ?
Cl2 Bi1 Cl1 94.17(6) . . ?
Cl2 Bi1 Cl3 173.20(5) . 2_676 ?
Cl2 Bi1 Cl3 88.09(5) . . ?
Cl3 Bi1 Cl3 85.19(5) . 2_676 ?
Bi1 Cl3 Bi1 94.81(5) . 2_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Sb2Br6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955303'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Br3 N2 Sb'
_chemical_formula_sum            'C12 H12 Br3 N2 Sb'
_chemical_formula_weight         545.72
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.9120(7)
_cell_length_b                   9.4583(8)
_cell_length_c                   10.5549(9)
_cell_angle_alpha                68.216(2)
_cell_angle_beta                 71.675(2)
_cell_angle_gamma                80.174(2)
_cell_volume                     782.80(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.173
_shelx_estimated_absorpt_T_min   0.053
_exptl_absorpt_coefficient_mu    9.403
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1529 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.2915. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.753
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.288
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.662
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3877
_reflns_number_total             4810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+1.8330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2), C11(H11), C12(H12), C4(H4), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.43171(3) -0.06132(3) 0.72681(3) 0.01959(8) Uani 1 1 d . . . . .
Br1 Br 0.53169(6) -0.25762(6) 0.93365(6) 0.03773(13) Uani 1 1 d . . . . .
Br2 Br 0.20966(6) 0.04924(7) 0.89605(6) 0.03922(14) Uani 1 1 d . . . . .
Br3 Br 0.69647(6) -0.18289(6) 0.51788(6) 0.04074(13) Uani 1 1 d . . . . .
N1 N 0.6040(4) 0.1156(4) 0.7135(4) 0.0285(8) Uani 1 1 d . . . . .
N2 N 1.2504(5) 0.7456(4) 0.7674(5) 0.0326(9) Uani 1 1 d . . . . .
C3 C 0.8132(6) 0.3200(5) 0.6862(5) 0.0299(10) Uani 1 1 d . . . . .
C10 C 1.0344(6) 0.5423(5) 0.8027(6) 0.0335(11) Uani 1 1 d . . . . .
C5 C 0.5670(6) 0.2655(6) 0.6736(7) 0.0428(13) Uani 1 1 d . . . . .
H5 H 0.467575 0.301639 0.654238 0.051 Uiso 1 1 calc R . . . .
C1 C 0.7428(6) 0.0681(6) 0.7400(8) 0.0475(15) Uani 1 1 d . . . . .
H1 H 0.769936 -0.038417 0.770095 0.057 Uiso 1 1 calc R . . . .
C6 C 0.9276(6) 0.4265(6) 0.6771(6) 0.0348(11) Uani 1 1 d . . . . .
H6A H 0.906191 0.529827 0.612496 0.042 Uiso 1 1 calc R . . . .
H6B H 1.037023 0.391080 0.636168 0.042 Uiso 1 1 calc R . . . .
C7 C 0.9151(6) 0.4349(6) 0.8205(6) 0.0376(11) Uani 1 1 d . . . . .
H7A H 0.936404 0.332154 0.886052 0.045 Uiso 1 1 calc R . . . .
H7B H 0.806734 0.472565 0.861520 0.045 Uiso 1 1 calc R . . . .
C2 C 0.8513(6) 0.1665(6) 0.7260(7) 0.0458(14) Uani 1 1 d . . . . .
H2 H 0.950913 0.127369 0.744031 0.055 Uiso 1 1 calc R . . . .
C11 C 1.1744(7) 0.4914(6) 0.8407(6) 0.0419(13) Uani 1 1 d . . . . .
H11 H 1.199250 0.385148 0.879638 0.050 Uiso 1 1 calc R . . . .
C12 C 1.2779(6) 0.5952(6) 0.8218(6) 0.0383(12) Uani 1 1 d . . . . .
H12 H 1.373120 0.557830 0.848960 0.046 Uiso 1 1 calc R . . . .
C4 C 0.6665(7) 0.3696(6) 0.6594(7) 0.0453(14) Uani 1 1 d . . . . .
H4 H 0.635180 0.475376 0.631367 0.054 Uiso 1 1 calc R . . . .
C8 C 1.1175(7) 0.7952(6) 0.7271(8) 0.0576(19) Uani 1 1 d . . . . .
H8 H 1.096545 0.901907 0.686599 0.069 Uiso 1 1 calc R . . . .
C9 C 1.0091(7) 0.6976(7) 0.7418(9) 0.0586(19) Uani 1 1 d . . . . .
H9 H 0.917092 0.737664 0.709820 0.070 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Br1 2.5802(6) . ?
Sb1 Br2 2.5803(6) . ?
Sb1 Br3 3.1364(6) 2_656 ?
Sb1 N1 2.397(3) . ?
Sb1 N2 2.474(4) 1_445 ?
N1 C5 1.334(6) . ?
N1 C1 1.321(6) . ?
N2 C12 1.332(6) . ?
N2 C8 1.335(6) . ?
C3 C6 1.510(6) . ?
C3 C2 1.366(7) . ?
C3 C4 1.391(7) . ?
C10 C7 1.516(6) . ?
C10 C11 1.384(7) . ?
C10 C9 1.378(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.383(7) . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Sb1 Br2 92.24(2) . . ?
Br1 Sb1 Br3 178.13(2) . 2_656 ?
Br2 Sb1 Br3 85.942(19) . 2_656 ?
N1 Sb1 Br1 88.24(10) . . ?
N1 Sb1 Br2 88.39(10) . . ?
N1 Sb1 Br3 91.28(10) . 2_656 ?
N1 Sb1 N2 174.06(14) . 1_445 ?
N2 Sb1 Br1 86.80(10) 1_445 . ?
N2 Sb1 Br2 88.55(10) 1_445 . ?
N2 Sb1 Br3 93.58(10) 1_445 2_656 ?
C5 N1 Sb1 121.6(3) . . ?
C1 N1 Sb1 120.8(3) . . ?
C1 N1 C5 117.5(4) . . ?
C12 N2 Sb1 125.0(3) . 1_665 ?
C12 N2 C8 117.3(4) . . ?
C8 N2 Sb1 117.7(3) . 1_665 ?
C2 C3 C6 119.5(4) . . ?
C2 C3 C4 117.3(4) . . ?
C4 C3 C6 123.2(4) . . ?
C11 C10 C7 122.8(5) . . ?
C9 C10 C7 120.3(5) . . ?
C9 C10 C11 116.9(4) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(5) . . ?
C2 C1 H1 118.4 . . ?
C3 C6 H6A 109.1 . . ?
C3 C6 H6B 109.1 . . ?
C3 C6 C7 112.3(4) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C10 C7 H7A 109.9 . . ?
C10 C7 H7B 109.9 . . ?
C6 C7 C10 109.1(4) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 123.0(5) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C9 122.7(5) . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Bi2Br6(4-bpe)2]
_database_code_depnum_ccdc_archive 'CCDC 1955313'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Bi Br3 N2'
_chemical_formula_sum            'C12 H10 Bi Br3 N2'
_chemical_formula_weight         630.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   9.0434(9)
_cell_length_b                   9.1919(9)
_cell_length_c                   10.1119(10)
_cell_angle_alpha                77.649(3)
_cell_angle_beta                 65.792(3)
_cell_angle_gamma                75.676(3)
_cell_volume                     736.77(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.146
_cell_measurement_theta_min      2.227
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    20.083
_exptl_absorpt_correction_T_max  0.430169
_exptl_absorpt_correction_T_min  0.290434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 43435 reflections, Rint = 0.0731
 (18734 with I > 3sig(I), Rint = 0.0507)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3275
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.181
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3032
_reflns_number_total             3275
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+2.4005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7704(8)
 0.2296(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C11(H11), C7(H7), C4(H4), C6(H6), C9(H9), C2(H2), C8(H8),
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.08046(3) 0.04172(3) 0.26036(3) 0.01004(7) Uani 1 1 d . . . . .
Br3 Br -0.20630(8) 0.17426(7) 0.51873(7) 0.01404(14) Uani 1 1 d . . . . .
Br2 Br -0.04982(8) 0.24205(7) 0.08520(7) 0.01443(14) Uani 1 1 d . . . . .
Br1 Br 0.32735(8) -0.10318(7) 0.04986(7) 0.01516(14) Uani 1 1 d . . . . .
N1 N 0.2603(6) 0.2267(6) 0.2407(6) 0.0141(11) Uani 1 1 d . . . . .
N2 N 0.9029(6) 0.8555(6) 0.2896(5) 0.0123(11) Uani 1 1 d . . . . .
C5 C 0.3609(8) 0.1910(7) 0.3145(7) 0.0160(14) Uani 1 1 d . . . . .
H5 H 0.371181 0.092141 0.366272 0.019 Uiso 1 1 calc R . . . .
C12 C 0.7692(7) 0.9006(7) 0.2581(7) 0.0132(13) Uani 1 1 d . . . . .
H12 H 0.734945 1.005431 0.232598 0.016 Uiso 1 1 calc R . . . .
C11 C 0.6776(8) 0.7973(7) 0.2615(7) 0.0132(12) Uani 1 1 d . . . . .
H11 H 0.583150 0.832423 0.236637 0.016 Uiso 1 1 calc R . . . .
C10 C 0.7227(8) 0.6435(7) 0.3009(7) 0.0124(13) Uani 1 1 d . . . . .
C7 C 0.6359(8) 0.5293(8) 0.3040(7) 0.0177(14) Uani 1 1 d . . . . .
H7 H 0.658659 0.431628 0.353882 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4506(7) 0.2907(7) 0.3193(7) 0.0135(13) Uani 1 1 d . . . . .
H4 H 0.519342 0.261484 0.374211 0.016 Uiso 1 1 calc R . . . .
C3 C 0.4376(7) 0.4348(7) 0.2417(7) 0.0125(13) Uani 1 1 d . . . . .
C6 C 0.5254(8) 0.5515(7) 0.2412(7) 0.0144(13) Uani 1 1 d . . . . .
H6 H 0.501757 0.649739 0.192632 0.017 Uiso 1 1 calc R . . . .
C9 C 0.8630(8) 0.6006(7) 0.3372(7) 0.0152(14) Uani 1 1 d . . . . .
H9 H 0.898965 0.497231 0.366660 0.018 Uiso 1 1 calc R . . . .
C2 C 0.3345(8) 0.4709(8) 0.1635(7) 0.0170(14) Uani 1 1 d . . . . .
H2 H 0.322583 0.568288 0.109478 0.020 Uiso 1 1 calc R . . . .
C8 C 0.9483(8) 0.7094(7) 0.3298(7) 0.0145(13) Uani 1 1 d . . . . .
H8 H 1.043087 0.678805 0.354461 0.017 Uiso 1 1 calc R . . . .
C1 C 0.2513(8) 0.3655(7) 0.1652(7) 0.0151(14) Uani 1 1 d . . . . .
H1 H 0.183099 0.391579 0.110007 0.018 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br3 3.0489(7) 2_556 ?
Bi1 Br3 3.0459(7) . ?
Bi1 Br2 2.6756(7) . ?
Bi1 Br1 2.6709(7) . ?
Bi1 N1 2.556(5) . ?
Bi1 N2 2.520(5) 1_445 ?
N1 C5 1.341(8) . ?
N1 C1 1.341(8) . ?
N2 C12 1.322(8) . ?
N2 C8 1.329(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(9) . ?
C10 C7 1.447(9) . ?
C10 C9 1.405(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.345(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(9) . ?
C3 C6 1.482(8) . ?
C3 C2 1.394(9) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.380(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.359(9) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Bi1 Br3 87.54(2) . 2_556 ?
Br2 Bi1 Br3 87.72(2) . . ?
Br2 Bi1 Br3 175.25(2) . 2_556 ?
Br1 Bi1 Br3 88.04(2) . 2_556 ?
Br1 Bi1 Br3 173.96(2) . . ?
Br1 Bi1 Br2 96.71(2) . . ?
N1 Bi1 Br3 89.97(12) . 2_556 ?
N1 Bi1 Br3 93.06(12) . . ?
N1 Bi1 Br2 89.95(12) . . ?
N1 Bi1 Br1 91.05(12) . . ?
N2 Bi1 Br3 85.88(12) 1_445 . ?
N2 Bi1 Br3 88.04(11) 1_445 2_556 ?
N2 Bi1 Br2 91.94(12) 1_445 . ?
N2 Bi1 Br1 89.86(12) 1_445 . ?
N2 Bi1 N1 177.79(16) 1_445 . ?
Bi1 Br3 Bi1 92.46(2) . 2_556 ?
C5 N1 Bi1 120.4(4) . . ?
C5 N1 C1 117.1(5) . . ?
C1 N1 Bi1 122.4(4) . . ?
C12 N2 Bi1 120.5(4) . 1_665 ?
C12 N2 C8 119.6(6) . . ?
C8 N2 Bi1 119.9(4) . 1_665 ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.4(6) . . ?
C4 C5 H5 118.3 . . ?
N2 C12 H12 119.4 . . ?
N2 C12 C11 121.2(6) . . ?
C11 C12 H12 119.4 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C11 C10 C7 124.0(6) . . ?
C11 C10 C9 116.2(6) . . ?
C9 C10 C7 119.8(6) . . ?
C10 C7 H7 117.7 . . ?
C6 C7 C10 124.6(6) . . ?
C6 C7 H7 117.7 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C4 C3 C6 123.0(6) . . ?
C4 C3 C2 118.1(6) . . ?
C2 C3 C6 118.9(6) . . ?
C7 C6 C3 125.1(6) . . ?
C7 C6 H6 117.4 . . ?
C3 C6 H6 117.4 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 H2 120.3 . . ?
N2 C8 C9 122.6(6) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
N1 C1 C2 123.6(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7704(8)
2 0.2296(8)

####################################################################### 
# 
# 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_1D-[Sb2Br6(4-bpe)2]
_database_code_depnum_ccdc_archive 'CCDC 1955307'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Br3 N2 Sb'
_chemical_formula_sum            'C12 H10 Br3 N2 Sb'
_chemical_formula_weight         543.70
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   9.0736(16)
_cell_length_b                   9.0994(16)
_cell_length_c                   9.8812(17)
_cell_angle_alpha                67.632(3)
_cell_angle_beta                 80.450(4)
_cell_angle_gamma                76.867(4)
_cell_volume                     731.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.383
_cell_measurement_theta_min      2.237
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.058
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1360 before and 0.0703 after correction. The Ratio of minimum to maximum transmission is 0.4940. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             3661
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C4(H4), C6(H6), C1(H1), C11(H11), C8(H8), C12(H12),
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.04963(2) 0.41985(2) 0.73000(2) 0.01061(4) Uani 1 1 d . . . . .
Br2 Br 0.09026(2) 0.18721(2) 0.93910(2) 0.01433(5) Uani 1 1 d . . . . .
Br1 Br -0.23136(2) 0.53875(2) 0.90658(2) 0.01375(5) Uani 1 1 d . . . . .
Br3 Br -0.18049(2) 0.72520(2) 0.48359(2) 0.01603(5) Uani 1 1 d . . . . .
N1 N 0.12784(19) 0.5808(2) 0.71966(19) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.7632(2) 1.2373(2) 0.7664(2) 0.0153(3) Uani 1 1 d . . . . .
C5 C 0.0847(2) 0.7217(2) 0.7423(2) 0.0141(4) Uani 1 1 d . . . . .
H5 H -0.020266 0.758079 0.763258 0.017 Uiso 1 1 calc R . . . .
C10 C 0.5536(2) 1.0568(2) 0.7601(2) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.4384(2) 0.9671(2) 0.7601(2) 0.0143(4) Uani 1 1 d . . . . .
H7 H 0.340232 0.991802 0.806003 0.017 Uiso 1 1 calc R . . . .
C3 C 0.3429(2) 0.7646(2) 0.7048(2) 0.0128(4) Uani 1 1 d . . . . .
C9 C 0.5204(2) 1.1564(3) 0.8433(2) 0.0161(4) Uani 1 1 d . . . . .
H9 H 0.424996 1.164646 0.899128 0.019 Uiso 1 1 calc R . . . .
C4 C 0.1882(2) 0.8157(2) 0.7359(2) 0.0141(4) Uani 1 1 d . . . . .
H4 H 0.153966 0.914545 0.752737 0.017 Uiso 1 1 calc R . . . .
C6 C 0.4602(2) 0.8533(2) 0.7006(2) 0.0140(4) Uani 1 1 d . . . . .
H6 H 0.557464 0.828690 0.653003 0.017 Uiso 1 1 calc R . . . .
C1 C 0.2759(2) 0.5313(2) 0.6867(2) 0.0155(4) Uani 1 1 d . . . . .
H1 H 0.306466 0.432269 0.669863 0.019 Uiso 1 1 calc R . . . .
C11 C 0.6968(2) 1.0487(2) 0.6816(2) 0.0155(4) Uani 1 1 d . . . . .
H11 H 0.725447 0.980324 0.625506 0.019 Uiso 1 1 calc R . . . .
C8 C 0.6274(2) 1.2434(3) 0.8442(2) 0.0171(4) Uani 1 1 d . . . . .
H8 H 0.603558 1.309772 0.902198 0.020 Uiso 1 1 calc R . . . .
C12 C 0.7964(2) 1.1412(3) 0.6863(2) 0.0174(4) Uani 1 1 d . . . . .
H12 H 0.892167 1.136603 0.630617 0.021 Uiso 1 1 calc R . . . .
C2 C 0.3850(2) 0.6197(3) 0.6766(2) 0.0158(4) Uani 1 1 d . . . . .
H2 H 0.488467 0.582730 0.650647 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Br2 2.5849(4) . ?
Sb1 Br1 2.5701(4) . ?
Sb1 Br3 3.1562(4) 2_566 ?
Sb1 Br3 3.0609(4) . ?
Sb1 N1 2.3772(17) . ?
Sb1 N2 2.5299(17) 1_445 ?
N1 C5 1.345(3) . ?
N1 C1 1.343(3) . ?
N2 C8 1.342(3) . ?
N2 C12 1.345(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(3) . ?
C10 C7 1.465(3) . ?
C10 C9 1.397(3) . ?
C10 C11 1.401(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.337(3) . ?
C3 C4 1.397(3) . ?
C3 C6 1.462(3) . ?
C3 C2 1.405(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(3) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Sb1 Br3 85.553(14) . 2_566 ?
Br2 Sb1 Br3 171.287(8) . . ?
Br1 Sb1 Br2 93.675(15) . . ?
Br1 Sb1 Br3 86.010(14) . . ?
Br1 Sb1 Br3 178.568(8) . 2_566 ?
Br3 Sb1 Br3 94.569(13) . 2_566 ?
N1 Sb1 Br2 88.65(4) . . ?
N1 Sb1 Br1 89.79(4) . . ?
N1 Sb1 Br3 82.64(4) . . ?
N1 Sb1 Br3 88.99(4) . 2_566 ?
N1 Sb1 N2 174.70(6) . 1_445 ?
N2 Sb1 Br2 87.03(4) 1_445 . ?
N2 Sb1 Br1 87.44(4) 1_445 . ?
N2 Sb1 Br3 93.72(4) 1_445 2_566 ?
N2 Sb1 Br3 101.65(4) 1_445 . ?
C5 N1 Sb1 122.21(14) . . ?
C1 N1 Sb1 118.95(13) . . ?
C1 N1 C5 118.82(17) . . ?
C8 N2 Sb1 125.10(14) . 1_665 ?
C8 N2 C12 118.19(18) . . ?
C12 N2 Sb1 116.19(14) . 1_665 ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.19(19) . . ?
C4 C5 H5 118.9 . . ?
C9 C10 C7 118.72(19) . . ?
C9 C10 C11 117.30(19) . . ?
C11 C10 C7 123.98(19) . . ?
C10 C7 H7 117.4 . . ?
C6 C7 C10 125.29(19) . . ?
C6 C7 H7 117.4 . . ?
C4 C3 C6 123.44(18) . . ?
C4 C3 C2 117.07(18) . . ?
C2 C3 C6 119.49(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C5 C4 C3 119.78(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C7 C6 C3 123.70(19) . . ?
C7 C6 H6 118.2 . . ?
C3 C6 H6 118.2 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.14(19) . . ?
C2 C1 H1 118.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.47(19) . . ?
C12 C11 H11 120.3 . . ?
N2 C8 C9 122.5(2) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
N2 C12 C11 122.8(2) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.93(19) . . ?
C1 C2 H2 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-[Sb2I6(4-bpa)2]
_database_code_depnum_ccdc_archive 'CCDC 1955306'
loop_
_audit_author_name
_audit_author_address
'Klaus Mueller-Buschbaum'
;Universitaet Giessen
Germany
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 I3 N2 Sb'
_chemical_formula_sum            'C12 H12 I3 N2 Sb'
_chemical_formula_weight         686.69
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   9.1035(10)
_cell_length_b                   9.8191(11)
_cell_length_c                   10.9715(13)
_cell_angle_alpha                66.414(3)
_cell_angle_beta                 73.361(3)
_cell_angle_gamma                84.398(3)
_cell_volume                     861.00(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7429
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.717
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.341
_exptl_absorpt_coefficient_mu    6.967
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1044 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.7848. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3701
_reflns_number_total             4292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+0.6716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C1(H1), C11(H11), C9(H9), C8(H8), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.56577(3) 1.06026(2) 0.26996(2) 0.01172(6) Uani 1 1 d . . . . .
I3 I 0.30700(3) 1.18210(3) 0.47622(3) 0.02156(7) Uani 1 1 d . . . . .
I2 I 0.46267(3) 1.26716(3) 0.04859(3) 0.02352(7) Uani 1 1 d . . . . .
I1 I 0.78816(3) 0.95204(3) 0.09619(3) 0.02203(7) Uani 1 1 d . . . . .
N1 N 0.3831(3) 0.8794(3) 0.2979(3) 0.0158(6) Uani 1 1 d . . . . .
N2 N -0.2432(4) 0.2509(3) 0.2231(3) 0.0178(7) Uani 1 1 d . . . . .
C3 C 0.1732(4) 0.6751(4) 0.3214(4) 0.0148(7) Uani 1 1 d . . . . .
C6 C 0.0630(4) 0.5676(4) 0.3249(4) 0.0191(8) Uani 1 1 d . . . . .
H6A H -0.041169 0.594389 0.360263 0.023 Uiso 1 1 calc R . . . .
H6B H 0.079796 0.468407 0.387657 0.023 Uiso 1 1 calc R . . . .
C7 C 0.0817(4) 0.5668(4) 0.1821(4) 0.0208(8) Uani 1 1 d . . . . .
H7A H 0.064344 0.665561 0.118892 0.025 Uiso 1 1 calc R . . . .
H7B H 0.185317 0.539143 0.146444 0.025 Uiso 1 1 calc R . . . .
C10 C -0.0308(4) 0.4583(4) 0.1917(4) 0.0190(8) Uani 1 1 d . . . . .
C5 C 0.2423(4) 0.9175(4) 0.2864(4) 0.0227(9) Uani 1 1 d . . . . .
H5 H 0.213939 1.015395 0.270436 0.027 Uiso 1 1 calc R . . . .
C2 C 0.3199(4) 0.6325(4) 0.3379(4) 0.0240(9) Uani 1 1 d . . . . .
H2 H 0.349368 0.534280 0.357520 0.029 Uiso 1 1 calc R . . . .
C4 C 0.1362(4) 0.8206(4) 0.2967(4) 0.0220(9) Uani 1 1 d . . . . .
H4 H 0.039339 0.853694 0.286901 0.026 Uiso 1 1 calc R . . . .
C1 C 0.4195(4) 0.7358(4) 0.3251(4) 0.0225(9) Uani 1 1 d . . . . .
H1 H 0.516737 0.705770 0.335640 0.027 Uiso 1 1 calc R . . . .
C11 C 0.0028(5) 0.3096(5) 0.2269(5) 0.0332(11) Uani 1 1 d . . . . .
H11 H 0.097953 0.275966 0.241167 0.040 Uiso 1 1 calc R . . . .
C9 C -0.1773(5) 0.4986(4) 0.1755(5) 0.0282(10) Uani 1 1 d . . . . .
H9 H -0.206826 0.597060 0.153706 0.034 Uiso 1 1 calc R . . . .
C8 C -0.2779(5) 0.3935(4) 0.1917(4) 0.0255(9) Uani 1 1 d . . . . .
H8 H -0.374887 0.423327 0.180256 0.031 Uiso 1 1 calc R . . . .
C12 C -0.1041(5) 0.2114(5) 0.2409(5) 0.0328(11) Uani 1 1 d . . . . .
H12 H -0.078258 0.111944 0.264099 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 I3 3.2658(4) . ?
Sb1 I3 3.2810(4) 2_676 ?
Sb1 I2 2.8092(4) . ?
Sb1 I1 2.8024(4) . ?
Sb1 N1 2.422(3) . ?
Sb1 N2 2.479(3) 1_665 ?
N1 C5 1.327(5) . ?
N1 C1 1.347(5) . ?
N2 C8 1.330(5) . ?
N2 C12 1.333(5) . ?
C3 C6 1.507(5) . ?
C3 C2 1.400(5) . ?
C3 C4 1.370(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.530(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C10 1.502(5) . ?
C10 C11 1.379(5) . ?
C10 C9 1.394(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.365(5) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.371(5) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?

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
I3 Sb1 I3 92.892(12) . 2_676 ?
I2 Sb1 I3 178.772(11) . 2_676 ?
I2 Sb1 I3 88.279(12) . . ?
I1 Sb1 I3 86.338(13) . 2_676 ?
I1 Sb1 I3 179.187(11) . . ?
I1 Sb1 I2 92.493(14) . . ?
N1 Sb1 I3 90.33(7) . . ?
N1 Sb1 I3 91.12(7) . 2_676 ?
N1 Sb1 I2 89.24(7) . . ?
N1 Sb1 I1 89.42(7) . . ?
N1 Sb1 N2 175.86(10) . 1_665 ?
N2 Sb1 I3 92.31(8) 1_665 . ?
N2 Sb1 I3 91.93(7) 1_665 2_676 ?
N2 Sb1 I2 87.65(7) 1_665 . ?
N2 Sb1 I1 87.98(8) 1_665 . ?
Sb1 I3 Sb1 87.108(12) . 2_676 ?
C5 N1 Sb1 121.4(2) . . ?
C5 N1 C1 116.8(3) . . ?
C1 N1 Sb1 121.8(2) . . ?
C8 N2 Sb1 122.2(3) . 1_445 ?
C8 N2 C12 117.0(3) . . ?
C12 N2 Sb1 120.5(3) . 1_445 ?
C2 C3 C6 121.7(3) . . ?
C4 C3 C6 121.4(3) . . ?
C4 C3 C2 116.9(3) . . ?
C3 C6 H6A 109.2 . . ?
C3 C6 H6B 109.2 . . ?
C3 C6 C7 112.3(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C10 C7 C6 110.0(3) . . ?
C10 C7 H7A 109.7 . . ?
C10 C7 H7B 109.7 . . ?
C11 C10 C7 121.0(4) . . ?
C11 C10 C9 116.3(4) . . ?
C9 C10 C7 122.6(4) . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C4 123.7(4) . . ?
C4 C5 H5 118.1 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
N2 C8 C9 123.1(4) . . ?
N2 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
N2 C12 C11 123.5(4) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
