# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ab251_final_111221
_database_code_depnum_ccdc_archive 'CCDC 2153035'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Cl5, C4 H16 N2'
_chemical_formula_sum            'C4 H16 Bi Cl5 N2'
_chemical_formula_weight         478.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiCl5
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.5640(2)
_cell_length_b                   21.9862(6)
_cell_length_c                   17.8275(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2964.78(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5670
_cell_measurement_theta_min      1.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  15.00   0.50  140.00    --   10.00 -48.00-143.00  142
  2  ω    -70.00 -44.00   0.50  140.00    --  -10.20 -73.00  50.00   52
  3  ω    -15.00  97.00   0.50  140.00    --   10.00  77.00 120.00  224
  4  ω     -7.00  45.00   0.50  140.00    --   10.00  77.00 -60.00  104
  5  ω    -59.00 -34.00   0.50  140.00    --   10.00 -77.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0859065000
_diffrn_orient_matrix_UB_12      0.0110990000
_diffrn_orient_matrix_UB_13      0.0082748000
_diffrn_orient_matrix_UB_21      0.0375388000
_diffrn_orient_matrix_UB_22      -0.0236876000
_diffrn_orient_matrix_UB_23      -0.0217932000
_diffrn_orient_matrix_UB_31      -0.0033161000
_diffrn_orient_matrix_UB_32      0.0188709000
_diffrn_orient_matrix_UB_33      -0.0322328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1365
_reflns_number_total             1680
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.015
_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)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H2A,H2B,H2C} of N2, {H1A,H1B,H1C} of C1
 At 1.5 times of:
  {H1D,H1E,H1F} of N1, {H3A,H3B,H3C} of C3
2. Uiso/Uaniso restraints and constraints
C2 \\sim N1 \\sim C1: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
3. Rigid body (RIGU) restrains
 C1, C2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: H2B(0.5) H2C(0.5) H3B(0.5) H3C(0.5) H4A(0.5) H4B(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5) N1(0.5) H1D(0.5) H1E(0.5)
 H1F(0.5)
5.a Free rotating group:
 C1(C2,N1)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2D,H2E)
5.c Me refined with riding coordinates:
 N2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), N1(H1D,H1E,H1F)
;
_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 0.500000 0.36404(2) 0.36630(2) 0.04815(13) Uani 1 2 d S T P . .
Cl1 Cl 0.7515(2) 0.37926(8) 0.46200(11) 0.0893(5) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 0.24584(10) 0.40254(16) 0.0939(8) Uani 1 2 d S T P . .
Cl3 Cl 0.500000 0.48324(10) 0.33111(15) 0.1080(10) Uani 1 2 d S T P . .
Cl4 Cl 0.250000 0.34464(16) 0.250000 0.1405(14) Uani 1 2 d S T P . .
N2 N 0.500000 0.4676(3) 0.1490(4) 0.087(3) Uani 1 2 d S T P . .
H2A H 0.500000 0.438491 0.114240 0.105 Uiso 0.5 1 calc R U P A -1
H2B H 0.596071 0.463977 0.177459 0.105 Uiso 0.5 1 calc R U P A -1
H2C H 0.403929 0.463976 0.177459 0.105 Uiso 0.5 1 calc R U P A -1
C3 C 0.500000 0.5785(6) 0.1488(7) 0.220(12) Uani 1 2 d S T P . .
H3A H 0.500000 0.611889 0.114043 0.330 Uiso 0.5 1 calc R U P B -1
H3B H 0.396373 0.580679 0.179755 0.330 Uiso 0.5 1 calc R U P B -1
H3C H 0.603627 0.580679 0.179755 0.330 Uiso 0.5 1 calc R U P B -1
C4 C 0.500000 0.5277(7) 0.1121(7) 0.154(7) Uani 1 2 d S T P . .
H4A H 0.602766 0.528634 0.079559 0.185 Uiso 0.5 1 calc R U P . .
H4B H 0.397234 0.528634 0.079559 0.185 Uiso 0.5 1 calc R U P . .
C1 C 0.4531(16) 0.3260(6) 0.6862(7) 0.125(6) Uani 0.5 1 d G U P C -1
H1A H 0.517437 0.359917 0.706328 0.150 Uiso 0.5 1 calc R U P C -1
H1B H 0.340616 0.339688 0.667834 0.150 Uiso 0.5 1 calc R U P C -1
H1C H 0.435100 0.296234 0.724875 0.150 Uiso 0.5 1 calc R U P C -1
C2 C 0.5585(15) 0.2975(7) 0.6218(7) 0.145(7) Uani 0.5 1 d G U P C -1
H2D H 0.578188 0.327741 0.583034 0.174 Uiso 0.5 1 calc R U P C -1
H2E H 0.672833 0.284213 0.640172 0.174 Uiso 0.5 1 calc R U P C -1
N1 N 0.4596(14) 0.2436(5) 0.5889(6) 0.112(5) Uani 0.5 1 d G U P C -1
H1D H 0.522546 0.227661 0.551564 0.168 Uiso 0.5 1 calc R U P C -1
H1E H 0.442971 0.215715 0.624291 0.168 Uiso 0.5 1 calc R U P C -1
H1F H 0.355376 0.256000 0.571409 0.168 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.5773(16) 12_655 ?
Bi1 Cl1 2.5773(16) . ?
Bi1 Cl2 2.678(2) . ?
Bi1 Cl3 2.695(2) . ?
Bi1 Cl4 2.8384(6) 14_556 ?
Bi1 Cl4 2.8384(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C4 1.477(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.294(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5320 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 N1 1.5191 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?

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 Bi1 Cl1 95.16(9) 12_655 . ?
Cl1 Bi1 Cl2 88.07(5) . . ?
Cl1 Bi1 Cl2 88.07(6) 12_655 . ?
Cl1 Bi1 Cl3 91.60(5) . . ?
Cl1 Bi1 Cl3 91.60(5) 12_655 . ?
Cl1 Bi1 Cl4 90.65(4) . 14_556 ?
Cl1 Bi1 Cl4 174.19(5) . . ?
Cl1 Bi1 Cl4 90.64(4) 12_655 . ?
Cl1 Bi1 Cl4 174.18(5) 12_655 14_556 ?
Cl2 Bi1 Cl3 179.50(8) . . ?
Cl2 Bi1 Cl4 91.74(8) . 14_556 ?
Cl2 Bi1 Cl4 91.74(8) . . ?
Cl3 Bi1 Cl4 88.63(8) . 14_556 ?
Cl3 Bi1 Cl4 88.63(8) . . ?
Cl4 Bi1 Cl4 83.55(2) 14_556 . ?
Bi1 Cl4 Bi1 162.72(14) . 14_456 ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N2 C4 H4A 106.5 . . ?
N2 C4 H4B 106.5 . . ?
C3 C4 N2 123.2(12) . . ?
C3 C4 H4A 106.5 . . ?
C3 C4 H4B 106.5 . . ?
H4A C4 H4B 106.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2D C2 H2E 108.1 . . ?
N1 C2 C1 110.6 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
C2 N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
C2 N1 H1F 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.678
_oxdiff_exptl_absorpt_empirical_full_min 0.558
# start Validation Reply Form
_vrf_PLAT242_ab251_final_111221  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi1 Check 
RESPONSE: The modeling of the disorder was attempted and remain unsuccessful.
The enlarged displacement parameters are indicative of the probable 
thermal motion or disorder which results in this alert.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ab256f
_database_code_depnum_ccdc_archive 'CCDC 2153058'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br2.259 Cl2.741, C4 H16 N2'
_chemical_formula_sum            'C4 H16 Bi Br2.27 Cl2.73 N2'
_chemical_formula_weight         579.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiCl3Br2
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'
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.6954(2)
_cell_length_b                   22.2151(8)
_cell_length_c                   17.9473(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3068.16(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8430
_cell_measurement_theta_min      1.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2103
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.075
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -51.00   0.50  171.53    --   10.00 -80.00 126.00   52
  2  ω     11.00  37.00   0.50  171.53    --   10.00  46.00  52.00   52
  3  ω    -21.00  16.00   0.50  171.53    --   10.00 -80.00 126.00   74
  4  ω    -17.00  28.00   0.50  171.53    --   10.00 -77.00-180.00   90
  5  ω    -13.00  99.00   0.50  171.53    --   10.00  77.00  60.00  224
  6  ω    -70.00 -33.00   0.50  171.53    --   10.00 -77.00-180.00   74
  7  ω    -38.00   6.00   0.50  171.53    --  -10.20 -77.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0780942000
_diffrn_orient_matrix_UB_12      -0.0003674000
_diffrn_orient_matrix_UB_13      0.0209859000
_diffrn_orient_matrix_UB_21      0.0117863000
_diffrn_orient_matrix_UB_22      -0.0308669000
_diffrn_orient_matrix_UB_23      -0.0088542000
_diffrn_orient_matrix_UB_31      0.0475395000
_diffrn_orient_matrix_UB_32      0.0082163000
_diffrn_orient_matrix_UB_33      -0.0322703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1193
_reflns_number_total             1737
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.145
_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     79
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.021
_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)+(0.0462P)²+1.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H2A,H2B,H2C} of N2, {H1A,H1B,H1C} of C1
 At 1.5 times of:
  {H1D,H1E,H1F} of N1, {H3A,H3B,H3C} of C3
2. Shared sites
{Cl1, Br1}
{Cl3, Br3}
{Cl4, Br4}
{Cl2, Br2}
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cl1) = Uanis(Br1)
Uanis(Cl3) = Uanis(Br3)
Uanis(Cl4) = Uanis(Br4)
Uanis(Cl2) = Uanis(Br2)
4. Rigid body (RIGU) restrains
 N1, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Sof(Br3)=0.5*(1-FVAR(3))
 Sof(Cl3)=0.5*FVAR(3)
 Sof(Br4)=0.5*(1-FVAR(4))
 Sof(Cl4)=0.5*FVAR(4)
 Sof(Br2)=0.5*(1-FVAR(5))
 Sof(Cl2)=0.5*FVAR(5)
 Fixed Sof: H2B(0.5) H2C(0.5) H4A(0.5) H4B(0.5) H3B(0.5) H3C(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5) N1(0.5) H1D(0.5) H1E(0.5)
 H1F(0.5)
6.a Free rotating group:
 C1(C2,N1)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2D,H2E)
6.c Me refined with riding coordinates:
 N2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), N1(H1D,H1E,H1F)
;
_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 0.500000 0.36565(2) 0.63207(2) 0.0509(2) Uani 1 2 d S T P . .
Cl1 Cl 0.24687(18) 0.37941(7) 0.53193(8) 0.0943(7) Uani 0.503(6) 1 d . U P A 3
Cl3 Cl 0.500000 0.48891(9) 0.66264(12) 0.1021(11) Uani 0.499(9) 2 d S TU P A 5
Cl2 Cl 0.500000 0.24411(9) 0.60112(14) 0.0992(12) Uani 0.518(10) 2 d S TU P A 9
Cl4 Cl 0.750000 0.34895(15) 0.750000 0.1270(17) Uani 0.718(9) 2 d S TU P A 7
Br3 Br 0.500000 0.48891(9) 0.66264(12) 0.1021(11) Uani 0.501(9) 2 d S TU P A 6
Br1 Br 0.24687(18) 0.37941(7) 0.53193(8) 0.0943(7) Uani 0.497(6) 1 d . U P A 4
Br4 Br 0.750000 0.34895(15) 0.750000 0.1270(17) Uani 0.282(9) 2 d S TU P A 8
Br2 Br 0.500000 0.24411(9) 0.60112(14) 0.0992(12) Uani 0.482(10) 2 d S TU P A
10
N2 N 0.500000 0.4676(5) 0.8490(5) 0.089(4) Uani 1 2 d S TU P . .
H2A H 0.500000 0.437534 0.881681 0.107 Uiso 0.5 1 calc R U P B -1
H2B H 0.405569 0.465205 0.820483 0.107 Uiso 0.5 1 calc R U P B -1
H2C H 0.594431 0.465205 0.820484 0.107 Uiso 0.5 1 calc R U P B -1
C4 C 0.500000 0.5242(8) 0.8881(9) 0.140(7) Uani 1 2 d S TU P . .
H4A H 0.398660 0.524770 0.920274 0.168 Uiso 0.5 1 calc R U P . .
H4B H 0.601340 0.524770 0.920274 0.168 Uiso 0.5 1 calc R U P . .
C3 C 0.500000 0.5762(7) 0.8483(8) 0.161(8) Uani 1 2 d S TU P . .
H3A H 0.500000 0.609868 0.881822 0.242 Uiso 0.5 1 calc R U P C -1
H3B H 0.601858 0.577707 0.817498 0.242 Uiso 0.5 1 calc R U P C -1
H3C H 0.398142 0.577706 0.817498 0.242 Uiso 0.5 1 calc R U P C -1
C1 C 0.5510(19) 0.3257(8) 0.3153(9) 0.123(8) Uani 0.5 1 d G U P D -1
H1A H 0.484033 0.357575 0.293364 0.148 Uiso 0.5 1 calc R U P D -1
H1B H 0.653623 0.342210 0.337866 0.148 Uiso 0.5 1 calc R U P D -1
H1C H 0.583660 0.297380 0.277445 0.148 Uiso 0.5 1 calc R U P D -1
C2 C 0.4420(16) 0.2938(9) 0.3748(11) 0.148(9) Uani 0.5 1 d G U P D -1
H2D H 0.407549 0.322545 0.412712 0.178 Uiso 0.5 1 calc R U P D -1
H2E H 0.337469 0.277640 0.352190 0.178 Uiso 0.5 1 calc R U P D -1
N1 N 0.5448(17) 0.2431(8) 0.4106(9) 0.124(7) Uani 0.5 1 d G U P D -1
H1D H 0.479698 0.225052 0.444936 0.186 Uiso 0.5 1 calc R U P D -1
H1E H 0.575095 0.216460 0.375861 0.186 Uiso 0.5 1 calc R U P D -1
H1F H 0.639957 0.258021 0.431876 0.186 Uiso 0.5 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.6680(13) . ?
Bi1 Cl1 2.6680(13) 12_655 ?
Bi1 Cl3 2.7925(19) . ?
Bi1 Cl2 2.757(2) . ?
Bi1 Cl4 2.8842(5) . ?
Bi1 Cl4 2.8841(5) 14_457 ?
Bi1 Br3 2.7925(19) . ?
Bi1 Br1 2.6680(13) . ?
Bi1 Br4 2.8842(5) . ?
Bi1 Br2 2.757(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C4 1.440(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.36(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5315 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 N1 1.5193 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?

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
Cl4 Bi1 Cl4 83.678(19) 14_457 . ?
Bi1 Cl4 Bi1 165.21(14) 14_557 . ?
Bi1 Br4 Bi1 165.21(14) 14_557 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
N2 C4 H4A 107.6 . . ?
N2 C4 H4B 107.6 . . ?
H4A C4 H4B 107.0 . . ?
C3 C4 N2 119.0(15) . . ?
C3 C4 H4A 107.6 . . ?
C3 C4 H4B 107.6 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2D C2 H2E 108.1 . . ?
N1 C2 C1 110.7 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
C2 N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
C2 N1 H1F 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.793
_oxdiff_exptl_absorpt_empirical_full_min 0.476
# start Validation Reply Form
_vrf_PLAT242_ab256f_311221_rint0.2 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi1 Check 
RESPONSE: The modeling of the disorder was attempted and remain unsuccessful.
The enlarged displacement parameters are indicative of the probable 
thermal motion or disorder which results in this alert.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ab257_new_121221
_database_code_depnum_ccdc_archive 'CCDC 2153059'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br3.126 Cl1.874, C4 H16 N2'
_chemical_formula_sum            'C4 H16 Bi Br3.13 Cl1.87 N2'
_chemical_formula_weight         617.41
_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'
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.7670(3)
_cell_length_b                   22.3242(8)
_cell_length_c                   18.0376(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3127.58(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1230
_cell_measurement_theta_min      1.824
_shelx_estimated_absorpt_T_max   24.1450
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.123
_diffrn_reflns_theta_min         1.824
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_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                1389
_reflns_number_total             1760
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.119
_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     79
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.013
_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)+(0.0236P)²+19.4857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl2, Br2}
{Cl1, Br1}
{Cl3, Br3}
{Cl4, Br4}
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cl3) = Uanis(Br3)
Uanis(Cl1) = Uanis(Br1)
Uanis(Cl4) = Uanis(Br4)
Uanis(Cl2) = Uanis(Br2)
4. Rigid body (RIGU) restrains
 N2, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Br2)=0.5*(1-FVAR(2))
 Sof(Cl2)=0.5*FVAR(2)
 Sof(Br1)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(Br3)=0.5*(1-FVAR(4))
 Sof(Cl3)=0.5*FVAR(4)
 Sof(Br4)=0.5*(1-FVAR(5))
 Sof(Cl4)=0.5*FVAR(5)
 Fixed Sof: H1B(0.5) H1C(0.5) H1E(0.5) H1F(0.5) H2A(0.5) H2B(0.5) N2(0.5)
 H2C(0.5) H2D(0.5) H2E(0.5) C4(0.5) H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5)
6.a Free rotating group:
 N2(C4,C3)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
6.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), N1(H1D,H1E,H1F), N2(H2C,H2D,H2E), C3(H3A,H3B,H3C)
;
_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
Bi1 Bi 0.500000 0.36660(2) 0.63095(2) 0.04647(13) Uani 1 2 d S T P . .
Cl1 Cl 0.24574(13) 0.37968(5) 0.53074(6) 0.0852(5) Uani 0.336(5) 1 d . U P A 5
Cl3 Cl 0.500000 0.49012(6) 0.66152(9) 0.0980(8) Uani 0.308(8) 2 d S TU P A 7
Cl2 Cl 0.500000 0.24416(6) 0.60147(10) 0.0936(8) Uani 0.327(8) 2 d S TU P A 3
Cl4 Cl 0.750000 0.34957(10) 0.750000 0.1096(11) Uani 0.568(8) 2 d S TU P A 9
C1 C 0.000000 0.5756(6) 0.6512(7) 0.147(7) Uani 1 2 d S TU P . .
H1A H 0.000000 0.608819 0.617360 0.220 Uiso 0.5 1 calc R U P B -1
H1B H -0.100919 0.577431 0.681828 0.220 Uiso 0.5 1 calc R U P B -1
H1C H 0.100919 0.577431 0.681828 0.220 Uiso 0.5 1 calc R U P B -1
N1 N 0.000000 0.4681(4) 0.6519(5) 0.092(3) Uani 1 2 d S TU P . .
H1D H 0.000000 0.437733 0.619954 0.111 Uiso 0.5 1 calc R U P C -1
H1E H 0.093560 0.466080 0.680272 0.111 Uiso 0.5 1 calc R U P C -1
H1F H -0.093560 0.466080 0.680272 0.111 Uiso 0.5 1 calc R U P C -1
C2 C 0.000000 0.5233(6) 0.6122(8) 0.131(6) Uani 1 2 d S TU P . .
H2A H 0.100427 0.523505 0.580204 0.157 Uiso 0.5 1 calc R U P . .
H2B H -0.100427 0.523505 0.580203 0.157 Uiso 0.5 1 calc R U P . .
Br1 Br 0.24574(13) 0.37968(5) 0.53074(6) 0.0852(5) Uani 0.664(5) 1 d . U P A 6
Br3 Br 0.500000 0.49012(6) 0.66152(9) 0.0980(8) Uani 0.692(8) 2 d S TU P A 8
Br4 Br 0.750000 0.34957(10) 0.750000 0.1096(11) Uani 0.432(8) 2 d S TU P A 10
Br2 Br 0.500000 0.24416(6) 0.60147(10) 0.0936(8) Uani 0.673(8) 2 d S TU P A 4
N2 N 0.9548(16) 0.7446(7) 0.4109(8) 0.130(7) Uani 0.5 1 d G U P D -1
H2C H 1.021293 0.725811 0.443576 0.157 Uiso 0.5 1 calc R U P D -1
H2D H 0.867246 0.762009 0.434350 0.157 Uiso 0.5 1 calc R U P D -1
H2E H 0.914307 0.718351 0.378119 0.157 Uiso 0.5 1 calc R U P D -1
C4 C 1.0606(15) 0.7924(9) 0.3704(10) 0.163(9) Uani 0.5 1 d G U P D -1
H4A H 1.106168 0.820805 0.406149 0.195 Uiso 0.5 1 calc R U P D -1
H4B H 1.157016 0.773634 0.345391 0.195 Uiso 0.5 1 calc R U P D -1
C3 C 0.950(2) 0.8254(8) 0.3141(9) 0.128(8) Uani 0.5 1 d G U P D -1
H3A H 1.018408 0.855120 0.289348 0.191 Uiso 0.5 1 calc R U P D -1
H3B H 0.906414 0.797376 0.278374 0.191 Uiso 0.5 1 calc R U P D -1
H3C H 0.855652 0.844467 0.339028 0.191 Uiso 0.5 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.6930(10) 12_655 ?
Bi1 Cl1 2.6930(10) . ?
Bi1 Cl3 2.8120(14) . ?
Bi1 Cl2 2.7846(14) . ?
Bi1 Cl4 2.9200(4) 14_457 ?
Bi1 Cl4 2.9200(4) . ?
Bi1 Br1 2.6930(10) . ?
Bi1 Br3 2.8120(14) . ?
Bi1 Br4 2.9200(4) . ?
Bi1 Br2 2.7846(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.363(17) . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?
N1 C2 1.425(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C4 1.5317 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.5198 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Bi1 Cl1 94.33(5) 12_655 . ?
Cl4 Bi1 Cl4 83.361(14) 14_457 . ?
Bi1 Cl4 Bi1 165.03(9) 14_557 . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
C2 N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
C2 N1 H1F 109.5 . . ?
C1 C2 N1 118.7(12) . . ?
C1 C2 H2A 107.6 . . ?
C1 C2 H2B 107.6 . . ?
N1 C2 H2A 107.6 . . ?
N1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.1 . . ?
Bi1 Br4 Bi1 165.03(9) 14_557 . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
C4 N2 H2E 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 N2 110.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?


_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_ab255ld
_database_code_depnum_ccdc_archive 'CCDC 2153036'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br5, C4 H16 N2'
_chemical_formula_sum            'C4 H16 Bi Br5 N2'
_chemical_formula_weight         700.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiBr5
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.8940(2)
_cell_length_b                   22.4137(7)
_cell_length_c                   18.2284(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3225.22(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4920
_cell_measurement_theta_min      1.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -3.00   0.50  343.00    --   10.00 -48.00 112.00   52
  2  ω     38.00  63.00   0.50  343.00    --   10.00  48.00 -98.00   50
  3  ω    -63.00 -38.00   0.50  343.00    --  -10.20 -48.00 112.00   50
  4  ω     19.00  46.00   0.50  343.00    --  -10.20  48.00 -98.00   54
  5  ω    -79.00 -13.00   0.50  343.00    --   10.00 -57.00 -60.00  132
  6  ω     15.00  40.00   0.50  343.00    --   10.00 -57.00 -60.00   50
  7  ω    -79.00 -53.00   0.50  343.00    --   10.00 -77.00 120.00   52
  8  ω     -9.00  18.00   0.50  343.00    --   10.00 -77.00 120.00   54
  9  ω      9.00  35.00   0.50  343.00    --   10.00  77.00   0.00   52
 10  ω    -15.00  74.00   0.50  343.00    --   10.00  77.00 -30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0527486000
_diffrn_orient_matrix_UB_12      0.0215581000
_diffrn_orient_matrix_UB_13      -0.0170161000
_diffrn_orient_matrix_UB_21      -0.0075291000
_diffrn_orient_matrix_UB_22      -0.0186255000
_diffrn_orient_matrix_UB_23      -0.0312979000
_diffrn_orient_matrix_UB_31      -0.0723670000
_diffrn_orient_matrix_UB_32      -0.0137778000
_diffrn_orient_matrix_UB_33      0.0156369000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1217
_reflns_number_total             1819
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.012
_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)+(0.0389P)²+15.1676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C4 \\sim C3: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
3. Rigid body (RIGU) restrains
 N2, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: H1B(0.5) H1C(0.5) H2A(0.5) H2B(0.5) H1E(0.5) H1F(0.5) N2(0.5)
 H2C(0.5) H2D(0.5) H2E(0.5) C4(0.5) H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5)
5.a Free rotating group:
 N2(C4,C3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
5.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N2(H2C,H2D,H2E), C3(H3A,H3B,H3C)
;
_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 0.500000 0.63140(2) 0.62777(3) 0.04172(19) Uani 1 2 d S T P . .
Br1 Br 0.24396(13) 0.61826(5) 0.52956(6) 0.0773(4) Uani 1 1 d . . . . .
Br2 Br 0.500000 0.75513(6) 0.59895(11) 0.0855(6) Uani 1 2 d S T P . .
Br3 Br 0.500000 0.50771(7) 0.66096(10) 0.0963(6) Uani 1 2 d S T P . .
Br4 Br 0.750000 0.64968(8) 0.750000 0.0917(6) Uani 1 2 d S T P . .
N1 N 0.500000 0.5311(5) 0.8469(7) 0.082(4) Uani 1 2 d S T P . .
H1A H 0.500000 0.561323 0.878492 0.099 Uiso 0.5 1 calc R U P A -1
H1B H 0.592055 0.533106 0.818793 0.099 Uiso 0.5 1 calc R U P A -1
H1C H 0.407945 0.533106 0.818793 0.099 Uiso 0.5 1 calc R U P A -1
C2 C 0.500000 0.4753(8) 0.8867(11) 0.129(8) Uani 1 2 d S T P . .
H2A H 0.598828 0.475058 0.918335 0.155 Uiso 0.5 1 calc R U P . .
H2B H 0.401172 0.475058 0.918335 0.155 Uiso 0.5 1 calc R U P . .
C1 C 0.500000 0.4228(7) 0.8475(10) 0.147(10) Uani 1 2 d S T P . .
H1D H 0.500000 0.389637 0.880768 0.221 Uiso 0.5 1 calc R U P B -1
H1E H 0.400705 0.421107 0.817129 0.221 Uiso 0.5 1 calc R U P B -1
H1F H 0.599295 0.421107 0.817130 0.221 Uiso 0.5 1 calc R U P B -1
N2 N -0.044(2) 0.7421(9) 0.5933(11) 0.126(8) Uani 0.5 1 d G U P C -1
H2C H 0.016380 0.725908 0.557061 0.151 Uiso 0.5 1 calc R U P C -1
H2D H -0.059152 0.715145 0.628559 0.151 Uiso 0.5 1 calc R U P C -1
H2E H -0.143649 0.753942 0.576193 0.151 Uiso 0.5 1 calc R U P C -1
C4 C 0.052(2) 0.7958(10) 0.6245(12) 0.147(10) Uani 0.5 1 d G U P C -1
H4A H 0.161960 0.783022 0.642568 0.177 Uiso 0.5 1 calc R U P C -1
H4B H 0.070661 0.824943 0.585986 0.177 Uiso 0.5 1 calc R U P C -1
C3 C -0.047(3) 0.8243(10) 0.6866(12) 0.129(10) Uani 0.5 1 d G U P C -1
H3A H 0.014406 0.857873 0.705482 0.194 Uiso 0.5 1 calc R U P C -1
H3B H -0.155348 0.837492 0.668549 0.194 Uiso 0.5 1 calc R U P C -1
H3C H -0.064206 0.795643 0.725034 0.194 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br1 2.7159(10) . ?
Bi1 Br1 2.7160(10) 12_655 ?
Bi1 Br2 2.8224(15) . ?
Bi1 Br3 2.8377(15) . ?
Bi1 Br4 3.0045(5) . ?
Bi1 Br4 3.0045(5) 14_457 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.445(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.38(2) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C4 1.5320 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.5189 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Bi1 Br1 96.18(5) . 12_655 ?
Br1 Bi1 Br2 89.08(4) 12_655 . ?
Br1 Bi1 Br2 89.08(4) . . ?
Br1 Bi1 Br3 91.98(4) 12_655 . ?
Br1 Bi1 Br3 91.98(4) . . ?
Br1 Bi1 Br4 90.85(3) 12_655 . ?
Br1 Bi1 Br4 172.93(3) 12_655 14_457 ?
Br1 Bi1 Br4 90.85(3) . 14_457 ?
Br1 Bi1 Br4 172.93(3) . . ?
Br2 Bi1 Br3 178.42(5) . . ?
Br2 Bi1 Br4 90.23(5) . . ?
Br2 Bi1 Br4 90.23(5) . 14_457 ?
Br3 Bi1 Br4 88.57(5) . . ?
Br3 Bi1 Br4 88.57(5) . 14_457 ?
Br4 Bi1 Br4 82.120(15) . 14_457 ?
Bi1 Br4 Bi1 164.33(7) . 14_557 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
N1 C2 H2A 107.7 . . ?
N1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C1 C2 N1 118.5(17) . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
C4 N2 H2E 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 N2 110.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.807
_oxdiff_exptl_absorpt_empirical_full_min 0.438
####################################################################### 
# 
# 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_ab259d_070222
_database_code_depnum_ccdc_archive 'CCDC 2153060'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br1.188 Cl3.812, C4 H16 N2'
_chemical_formula_sum            'C4 H16 Bi Br1.18 Cl3.82 N2'
_chemical_formula_weight         531.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiCl4Br
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'
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.6366(2)
_cell_length_b                   22.1176(8)
_cell_length_c                   17.8909(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3021.83(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0120
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.031
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  39.00   0.50  163.05    --   10.00  47.00  25.00   50
  2  ω    -42.00 -17.00   0.50  163.05    --   10.00 -47.00-124.00   50
  3  ω      5.00  30.00   0.50  163.05    --  -10.20  47.00  25.00   50
  4  ω    -63.00 -38.00   0.50  163.05    --  -10.20 -47.00-124.00   50
  5  ω     41.00  67.00   0.50  163.05    --   10.00  77.00  90.00   52
  6  ω    -11.00  15.00   0.50  163.05    --   10.00  77.00-180.00   52
  7  ω     48.00  99.00   0.50  163.05    --   10.00  77.00-180.00  102
  8  ω    -63.00  47.00   0.50  163.05    --   10.00 -38.00  60.00  220
  9  ω     39.00  70.00   0.50  163.05    --   10.00  77.00-120.00   62
 10  ω    -11.00  23.50   0.50  163.05    --   10.00  77.00  90.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0349614000
_diffrn_orient_matrix_UB_12      -0.0295378000
_diffrn_orient_matrix_UB_13      -0.0040745000
_diffrn_orient_matrix_UB_21      0.0417812000
_diffrn_orient_matrix_UB_22      -0.0027058000
_diffrn_orient_matrix_UB_23      -0.0352577000
_diffrn_orient_matrix_UB_31      0.0752308000
_diffrn_orient_matrix_UB_32      -0.0121907000
_diffrn_orient_matrix_UB_33      0.0176646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1241
_reflns_number_total             1719
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.970
_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)+(0.0379P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl4, Br4}
{Cl2, Br2}
{Cl1, Br1}
{Cl3, Br3}
3. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C1: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
Uanis(Cl4) = Uanis(Br4)
Uanis(Cl2) = Uanis(Br2)
Uanis(Cl1) = Uanis(Br1)
Uanis(Cl3) = Uanis(Br3)
4. Rigid body (RIGU) restrains
 N1, C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Br4)=0.5*(1-FVAR(2))
 Sof(Cl4)=0.5*FVAR(2)
 Sof(Br2)=0.5*(1-FVAR(3))
 Sof(Cl2)=0.5*FVAR(3)
 Sof(Br1)=1-FVAR(3)
 Sof(Cl1)=FVAR(3)
 Sof(Br3)=0.5*(1-FVAR(5))
 Sof(Cl3)=0.5*FVAR(5)
 Fixed Sof: H2B(0.5) H2C(0.5) H3B(0.5) H3C(0.5) H4A(0.5) H4B(0.5) N1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5) C1(0.5) H1D(0.5) H1E(0.5)
 H1F(0.5)
6.a Free rotating group:
 N1(C2,C1)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2D,H2E)
6.c Me refined with riding coordinates:
 N2(H2A,H2B,H2C), C3(H3A,H3B,H3C), N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_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 0.500000 0.36490(2) 0.36705(2) 0.04816(15) Uani 1 2 d S T P . .
Cl1 Cl 0.75219(17) 0.37930(7) 0.46605(8) 0.0935(7) Uani 0.737(5) 1 d . . P A 7
Cl3 Cl 0.500000 0.48735(9) 0.33546(12) 0.1048(11) Uani 0.693(7) 2 d S T P A 9
Cl2 Cl 0.500000 0.24474(9) 0.40033(14) 0.0962(11) Uani 0.756(8) 2 d S T P A 5
Cl4 Cl 0.250000 0.34758(15) 0.250000 0.1279(17) Uani 0.890(8) 2 d S T P A 3
N2 N 0.500000 0.4680(4) 0.1500(4) 0.087(3) Uani 1 2 d S T P . .
H2A H 0.500000 0.438274 0.116414 0.105 Uiso 0.5 1 calc R U P B -1
H2B H 0.595158 0.465106 0.178454 0.105 Uiso 0.5 1 calc R U P B -1
H2C H 0.404842 0.465106 0.178454 0.105 Uiso 0.5 1 calc R U P B -1
C3 C 0.500000 0.5774(6) 0.1506(7) 0.186(9) Uani 1 2 d S T P . .
H3A H 0.500000 0.610988 0.116656 0.280 Uiso 0.5 1 calc R U P C -1
H3B H 0.397358 0.579144 0.181530 0.280 Uiso 0.5 1 calc R U P C -1
H3C H 0.602642 0.579144 0.181530 0.280 Uiso 0.5 1 calc R U P C -1
C4 C 0.500000 0.5257(7) 0.1118(8) 0.149(7) Uani 1 2 d S T P . .
H4A H 0.601992 0.526385 0.079526 0.179 Uiso 0.5 1 calc R U P . .
H4B H 0.398008 0.526385 0.079526 0.179 Uiso 0.5 1 calc R U P . .
Br4 Br 0.250000 0.34758(15) 0.250000 0.1279(17) Uani 0.110(8) 2 d S T P A 4
Br2 Br 0.500000 0.24474(9) 0.40033(14) 0.0962(11) Uani 0.244(8) 2 d S T P A 6
Br1 Br 0.75219(17) 0.37930(7) 0.46605(8) 0.0935(7) Uani 0.263(5) 1 d . . P A 8
Br3 Br 0.500000 0.48735(9) 0.33546(12) 0.1048(11) Uani 0.307(7) 2 d S T P A 10
N1 N 0.4587(16) 0.2443(7) 0.5900(7) 0.123(6) Uani 0.5 1 d G U P D -1
H1A H 0.522760 0.228036 0.553638 0.148 Uiso 0.5 1 calc R U P D -1
H1B H 0.439447 0.216709 0.625321 0.148 Uiso 0.5 1 calc R U P D -1
H1C H 0.356782 0.256773 0.571461 0.148 Uiso 0.5 1 calc R U P D -1
C2 C 0.5568(15) 0.2981(8) 0.6238(7) 0.149(8) Uani 0.5 1 d G U P D -1
H2D H 0.668633 0.284651 0.643401 0.178 Uiso 0.5 1 calc R U P D -1
H2E H 0.579316 0.327939 0.585208 0.178 Uiso 0.5 1 calc R U P D -1
C1 C 0.4504(18) 0.3268(7) 0.6862(7) 0.127(7) Uani 0.5 1 d G U P D -1
H1D H 0.513812 0.360413 0.706634 0.191 Uiso 0.5 1 calc R U P D -1
H1E H 0.340429 0.340657 0.666579 0.191 Uiso 0.5 1 calc R U P D -1
H1F H 0.429596 0.297442 0.724675 0.191 Uiso 0.5 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.6358(12) 12_655 ?
Bi1 Cl1 2.6358(12) . ?
Bi1 Cl3 2.767(2) . ?
Bi1 Cl2 2.723(2) . ?
Bi1 Cl4 2.8596(5) 14_556 ?
Bi1 Cl4 2.8596(5) . ?
Bi1 Br4 2.8596(5) . ?
Bi1 Br2 2.723(2) . ?
Bi1 Br1 2.6358(12) . ?
Bi1 Br3 2.767(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C4 1.447(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.338(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.5320 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C1 1.5189 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?

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 Bi1 Cl1 93.89(7) 12_655 . ?
Bi1 Cl4 Bi1 164.60(13) 14_456 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N2 C4 H4A 107.2 . . ?
N2 C4 H4B 107.2 . . ?
C3 C4 N2 120.6(12) . . ?
C3 C4 H4A 107.2 . . ?
C3 C4 H4B 107.2 . . ?
H4A C4 H4B 106.8 . . ?
Bi1 Br4 Bi1 164.60(13) 14_456 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2D C2 H2E 108.1 . . ?
C1 C2 N1 110.6 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.998
_oxdiff_exptl_absorpt_empirical_full_min 0.533
# start Validation Reply Form
_vrf_PLAT242_ab259d_070222       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi1 Check 
RESPONSE: The modeling of the disorder was attempted and remain unsuccessful.
The enlarged displacement parameters are indicative of the probable 
thermal motion or disorder which results in this alert.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ab258_100222
_database_code_depnum_ccdc_archive 'CCDC 2226005'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br5, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Br5 N2'
_chemical_formula_weight         700.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiClBr4
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   18.2458(5)
_cell_length_b                   22.4324(7)
_cell_length_c                   7.8919(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3230.13(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.5540
_cell_measurement_theta_min      2.1240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.074
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00  99.00   0.50  131.13    --   10.00  37.00  59.00   50
  2  ω    -61.00 -36.00   0.50  131.13    --  -10.20 -37.00 -96.00   50
  3  ω     32.00  58.00   0.50  131.13    --  -10.20  37.00  59.00   52
  4  ω    -17.00  98.00   0.50  131.13    --   10.00  57.00-180.00  230
  5  ω    -14.00  79.00   0.50  131.13    --  -10.20  38.00  30.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406665000
_diffrn_orient_matrix_UB_12      0.0102132000
_diffrn_orient_matrix_UB_13      0.0323065000
_diffrn_orient_matrix_UB_21      -0.0137455000
_diffrn_orient_matrix_UB_22      0.0299341000
_diffrn_orient_matrix_UB_23      -0.0110865000
_diffrn_orient_matrix_UB_31      -0.0789481000
_diffrn_orient_matrix_UB_32      0.0000856000
_diffrn_orient_matrix_UB_33      0.0185527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                2067
_reflns_number_total             2664
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_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     106
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.054
_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)+(0.0503P)²+19.0466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim N4: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
N4 \\sim C1 \\sim C4: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
3. Rigid body (RIGU) restrains
 C1, C4, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C1, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Free rotating group:
 C1(C4,N4)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
4.c Me refined with riding coordinates:
 N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), C1(H1A,H1B,H1C), N4(H4C,H4D,H4E)
;
_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 0.37227(2) 0.36860(2) 0.3961(6) 0.0424(2) Uani 1 1 d . . . . .
Br1 Br 0.4713(3) 0.3804(3) 0.1378(3) 0.0727(16) Uani 1 1 d . . . . .
Br2 Br 0.4696(3) 0.3831(4) 0.6500(3) 0.0837(18) Uani 1 1 d . . . . .
Br3 Br 0.40102(11) 0.24489(8) 0.3905(14) 0.0855(7) Uani 1 1 d . . . . .
Br4 Br 0.2499(7) 0.35050(10) 0.6456(13) 0.0931(6) Uani 1 1 d . . . . .
Br5 Br 0.33887(10) 0.49235(8) 0.4019(15) 0.0963(9) Uani 1 1 d . . . . .
N2 N 0.1531(7) 0.4683(6) 0.401(7) 0.084(5) Uani 1 1 d . . . . .
H2A H 0.125839 0.438338 0.362354 0.101 Uiso 1 1 calc R U . . .
H2B H 0.195432 0.469266 0.345070 0.101 Uiso 1 1 calc R U . . .
H2C H 0.161687 0.463114 0.510968 0.101 Uiso 1 1 calc R U . . .
C3 C 0.1147(12) 0.5237(9) 0.376(6) 0.133(15) Uani 1 1 d . . . . .
H3A H 0.104426 0.528182 0.255933 0.160 Uiso 1 1 calc R U . . .
H3B H 0.068091 0.521557 0.434565 0.160 Uiso 1 1 calc R U . . .
C2 C 0.1532(11) 0.5756(9) 0.433(5) 0.086(12) Uani 1 1 d . . . . .
H2D H 0.123918 0.610396 0.411822 0.129 Uiso 1 1 calc R U . . .
H2E H 0.162441 0.572303 0.552545 0.129 Uiso 1 1 calc R U . . .
H2F H 0.198840 0.578940 0.373599 0.129 Uiso 1 1 calc R U . . .
C1 C 0.3174(13) 0.1740(11) 0.942(3) 0.131(12) Uani 1 1 d G U . A -1
H1A H 0.300100 0.140328 0.878539 0.197 Uiso 1 1 calc R U . A -1
H1B H 0.338612 0.160460 1.046637 0.197 Uiso 1 1 calc R U . A -1
H1C H 0.277075 0.200179 0.966193 0.197 Uiso 1 1 calc R U . A -1
C4 C 0.3753(14) 0.2075(11) 0.839(2) 0.134(10) Uani 1 1 d G U . A -1
H4A H 0.415704 0.180850 0.813171 0.161 Uiso 1 1 calc R U . A -1
H4B H 0.354064 0.220636 0.732592 0.161 Uiso 1 1 calc R U . A -1
N4 N 0.4037(12) 0.2610(9) 0.937(3) 0.134(10) Uani 1 1 d G U . A -1
H4C H 0.437211 0.279937 0.874853 0.161 Uiso 1 1 calc R U . A -1
H4D H 0.366671 0.285682 0.958825 0.161 Uiso 1 1 calc R U . A -1
H4E H 0.423721 0.248858 1.033403 0.161 Uiso 1 1 calc R U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br1 2.736(5) . ?
Bi1 Br2 2.698(5) . ?
Bi1 Br3 2.8247(17) . ?
Bi1 Br4 3.005(9) . ?
Bi1 Br4 3.006(9) 8_544 ?
Bi1 Br5 2.8425(18) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C3 1.44(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.43(3) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.5318 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N4 1.5188 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?

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 Bi1 Br3 87.8(2) . . ?
Br1 Bi1 Br4 172.7(3) . . ?
Br1 Bi1 Br4 90.7(3) . 8_544 ?
Br1 Bi1 Br5 93.4(2) . . ?
Br2 Bi1 Br1 96.14(6) . . ?
Br2 Bi1 Br3 90.4(2) . . ?
Br2 Bi1 Br4 173.1(3) . 8_544 ?
Br2 Bi1 Br4 91.1(3) . . ?
Br2 Bi1 Br5 90.7(2) . . ?
Br3 Bi1 Br4 89.70(15) . 8_544 ?
Br3 Bi1 Br4 90.88(14) . . ?
Br3 Bi1 Br5 178.32(5) . . ?
Br4 Bi1 Br4 82.055(15) . 8_544 ?
Br5 Bi1 Br4 87.82(16) . . ?
Br5 Bi1 Br4 89.06(15) . 8_544 ?
Bi1 Br4 Bi1 164.47(8) . 8_545 ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N2 H2A 109.5 . . ?
C3 N2 H2B 109.5 . . ?
C3 N2 H2C 109.5 . . ?
N2 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C2 C3 N2 115(2) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C3 C2 H2D 109.5 . . ?
C3 C2 H2E 109.5 . . ?
C3 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N4 C4 C1 110.6 . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
C4 N4 H4D 109.5 . . ?
C4 N4 H4E 109.5 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.064
_oxdiff_exptl_absorpt_empirical_full_min 0.651
# start Validation Reply Form
_vrf_PLAT342_ab258_100222        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: The twinning has had an adverse effect of the data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ab313_lt_040322
_database_code_depnum_ccdc_archive 'CCDC 2226004'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 Cl10, 4(C2 N), [+ solvents]'
_chemical_formula_sum            'C4 H16 Bi Cl5 N2'
_chemical_formula_weight         478.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiCl5
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   17.5689(7)
_cell_length_b                   21.6639(9)
_cell_length_c                   7.4870(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2849.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      1.8420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.863
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  93.00   0.50   34.50    --   10.00   5.00   8.00   92
  2  ω    -32.00  -7.00   0.50   34.50    --  -10.20  -5.00-169.00   50
  3  ω     65.00  91.00   0.50   34.50    --   10.00  77.00 -90.00   52
  4  ω    -12.00  29.00   0.50   34.50    --   10.00  77.00  60.00   82
  5  ω    -13.00  16.00   0.50   34.50    --  -10.20 -82.00  30.00   58
  6  ω    -99.00   8.00   0.50   34.50    --  -10.20 -82.00  90.00  214
  7  ω    -82.00  13.00   0.50   34.50    --  -10.20 -57.00 120.00  190
  8  ω    -81.00 -55.00   0.50   34.50    --  -10.20 -82.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007890000
_diffrn_orient_matrix_UB_12      -0.0316279000
_diffrn_orient_matrix_UB_13      -0.0103393000
_diffrn_orient_matrix_UB_21      0.0059838000
_diffrn_orient_matrix_UB_22      0.0083617000
_diffrn_orient_matrix_UB_23      -0.0389741000
_diffrn_orient_matrix_UB_31      0.0945467000
_diffrn_orient_matrix_UB_32      -0.0007837000
_diffrn_orient_matrix_UB_33      0.0023876000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                2065
_reflns_number_total             2295
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.026
_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)+(0.0280P)²+27.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C3 \\sim C4: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
3. Rigid body (RIGU) restrains
 N2, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Free rotating group:
 C4(C3,N2)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C3(H3A,H3B)
4.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), N2(H2D,H2E,H2F)
;
_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 0.63322(2) 0.63702(2) 0.63507(6) 0.01528(11) Uani 1 1 d . . . . .
Cl1 Cl 0.52662(15) 0.62159(15) 0.8595(4) 0.0219(7) Uani 1 1 d . . . . .
Cl2 Cl 0.54935(16) 0.6140(2) 0.3580(4) 0.0342(8) Uani 1 1 d . . . . .
Cl3 Cl 0.59224(13) 0.75552(12) 0.5925(3) 0.0215(6) Uani 1 1 d . . . . .
Cl4 Cl 0.72653(14) 0.66254(13) 0.9362(4) 0.0262(6) Uani 1 1 d . . . . .
Cl5 Cl 0.67116(15) 0.51598(11) 0.6655(6) 0.0404(11) Uani 1 1 d . . . . .
N1 N 0.5941(4) 0.7425(4) 0.1553(15) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.550787 0.729725 0.105833 0.035 Uiso 1 1 calc R U . . .
H1B H 0.630330 0.714547 0.136055 0.035 Uiso 1 1 calc R U . . .
H1C H 0.587417 0.747300 0.272289 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6913(5) 0.8241(5) 0.160(2) 0.033(3) Uani 1 1 d . . . . .
H2A H 0.705617 0.862720 0.106684 0.050 Uiso 1 1 calc R U . . .
H2B H 0.684348 0.829488 0.285861 0.050 Uiso 1 1 calc R U . . .
H2C H 0.730636 0.794158 0.138912 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6167(6) 0.8015(5) 0.0758(16) 0.030(3) Uani 1 1 d . . . . .
H1D H 0.576996 0.831839 0.095240 0.036 Uiso 1 1 calc R U . . .
H1E H 0.623383 0.796435 -0.052021 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6462(7) 0.4168(5) 0.197(4) 0.114(11) Uani 1 1 d G U . A -1
H4A H 0.613979 0.384598 0.241954 0.171 Uiso 1 1 calc R U . A -1
H4B H 0.668510 0.403772 0.085782 0.171 Uiso 1 1 calc R U . A -1
H4C H 0.685802 0.425301 0.281525 0.171 Uiso 1 1 calc R U . A -1
C3 C 0.5989(5) 0.4752(5) 0.166(3) 0.112(8) Uani 1 1 d G U . A -1
H3A H 0.558477 0.466482 0.081365 0.134 Uiso 1 1 calc R U . A -1
H3B H 0.575798 0.488049 0.277442 0.134 Uiso 1 1 calc R U . A -1
N2 N 0.6486(4) 0.5270(3) 0.0940(13) 0.027(3) Uani 1 1 d G U . A -1
H2D H 0.620312 0.560553 0.076840 0.033 Uiso 1 1 calc R U . A -1
H2E H 0.685309 0.535355 0.172252 0.033 Uiso 1 1 calc R U . A -1
H2F H 0.669278 0.515395 -0.009218 0.033 Uiso 1 1 calc R U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.538(3) . ?
Bi1 Cl2 2.593(3) . ?
Bi1 Cl3 2.685(3) . ?
Bi1 Cl4 2.842(3) . ?
Bi1 Cl4 2.931(3) 8_644 ?
Bi1 Cl5 2.715(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.465(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C1 1.534(15) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.5320 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N2 1.5194 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 H2F 0.8900 . ?

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 Bi1 Cl2 94.87(10) . . ?
Cl1 Bi1 Cl3 90.38(9) . . ?
Cl1 Bi1 Cl4 168.89(9) . 8_644 ?
Cl1 Bi1 Cl4 85.77(9) . . ?
Cl1 Bi1 Cl5 89.91(11) . . ?
Cl2 Bi1 Cl3 86.38(11) . . ?
Cl2 Bi1 Cl4 179.36(9) . . ?
Cl2 Bi1 Cl4 96.18(8) . 8_644 ?
Cl2 Bi1 Cl5 91.17(13) . . ?
Cl3 Bi1 Cl4 89.13(8) . 8_644 ?
Cl3 Bi1 Cl4 93.61(8) . . ?
Cl3 Bi1 Cl5 177.56(10) . . ?
Cl4 Bi1 Cl4 83.19(3) . 8_644 ?
Cl5 Bi1 Cl4 88.83(11) . . ?
Cl5 Bi1 Cl4 91.05(9) . 8_644 ?
Bi1 Cl4 Bi1 148.34(11) . 8_645 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
N1 C1 C2 110.1(9) . . ?
N1 C1 H1D 109.6 . . ?
N1 C1 H1E 109.6 . . ?
C2 C1 H1D 109.6 . . ?
C2 C1 H1E 109.6 . . ?
H1D C1 H1E 108.2 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C3 C4 110.6 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C3 N2 H2D 109.5 . . ?
C3 N2 H2E 109.5 . . ?
C3 N2 H2F 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.151
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_ab256r2lt_051122_rint0.4
_database_code_depnum_ccdc_archive 'CCDC 2226426'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br2.121 Cl2.879, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Br2.12 Cl2.88 N2'
_chemical_formula_weight         572.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C2H5NH3)2BiCl2Br3
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'
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   17.7119(5)
_cell_length_b                   22.0532(7)
_cell_length_c                   7.5527(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2950.12(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.8700
_cell_measurement_theta_min      1.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.185
_exptl_absorpt_correction_T_max  0.02805
_exptl_absorpt_correction_T_min  0.01113
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7790
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.918
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  11.00   0.50   64.99    --   10.00 -20.00  36.00   58
  2  ω    -99.00 -74.00   0.50   64.99    --  -10.20 -20.00  36.00   50
  3  ω    -10.00  33.00   0.50   64.99    --   10.00  77.00 -90.00   86
  4  ω     50.00  99.00   0.50   64.99    --   10.00  77.00 -90.00   98
  5  ω    -14.00  99.00   0.50   64.99    --   10.00  77.00 -30.00  226
  6  ω    -57.00 -19.00   0.50   64.99    --   10.00 -77.00-180.00   76
  7  ω    -26.00  -1.00   0.50   64.99    --  -10.20 -20.00  36.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036546000
_diffrn_orient_matrix_UB_12      -0.0315746000
_diffrn_orient_matrix_UB_13      -0.0153441000
_diffrn_orient_matrix_UB_21      -0.0384452000
_diffrn_orient_matrix_UB_22      -0.0041873000
_diffrn_orient_matrix_UB_23      0.0233680000
_diffrn_orient_matrix_UB_31      -0.0106373000
_diffrn_orient_matrix_UB_32      0.0043197000
_diffrn_orient_matrix_UB_33      -0.0896938000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.411
_reflns_Friedel_fraction_full    0.528
_reflns_Friedel_fraction_max     0.463
_reflns_number_gt                2039
_reflns_number_total             2336
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.452
_refine_diff_density_min         -3.641
_refine_diff_density_rms         0.331
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.165
_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)+(0.1487P)²+16.3771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Br4, Cl4}
{Br2, Cl2}
{Br3, Cl3}
{Br1, Cl1}
{Br5, Cl5}
3. Uiso/Uaniso restraints and constraints
Uanis(Br4) = Uanis(Cl4)
Uanis(Br2) = Uanis(Cl2)
Uanis(Br3) = Uanis(Cl3)
Uanis(Br1) = Uanis(Cl1)
Uanis(Br5) = Uanis(Cl5)
4. Others
 Sof(Cl4)=1-FVAR(1)
 Sof(Br4)=FVAR(1)
 Sof(Cl2)=1-FVAR(2)
 Sof(Br2)=FVAR(2)
 Sof(Cl3)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
 Sof(Cl1)=1-FVAR(4)
 Sof(Br1)=FVAR(4)
 Sof(Cl5)=1-FVAR(5)
 Sof(Br5)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C1(H1D,H1E)
5.b Me refined with riding coordinates:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), N2(H2A,H2B,H2C)
;
_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 0.63127(3) 0.63406(3) 0.3486(5) 0.0416(4) Uani 1 1 d . . . . .
Br5 Br 0.66086(17) 0.50864(13) 0.3536(14) 0.0737(16) Uani 0.64(2) 1 d . . P A
15
Br1 Br 0.5260(4) 0.6187(5) 0.0972(7) 0.084(3) Uani 0.46(3) 1 d . . P A 13
Br2 Br 0.5280(4) 0.6241(3) 0.6025(9) 0.078(3) Uani 0.57(3) 1 d . . P A 9
Br3 Br 0.6000(3) 0.7558(2) 0.348(2) 0.088(3) Uani 0.36(2) 1 d . . P A 11
Br4 Br 0.7327(5) 0.6514(5) 0.6467(12) 0.090(4) Uani 0.10(2) 1 d . . P A 5
Cl4 Cl 0.7327(5) 0.6514(5) 0.6467(12) 0.090(4) Uani 0.90(2) 1 d . . P A 6
Cl2 Cl 0.5280(4) 0.6241(3) 0.6025(9) 0.078(3) Uani 0.43(3) 1 d . . P A 10
Cl3 Cl 0.6000(3) 0.7558(2) 0.348(2) 0.088(3) Uani 0.64(2) 1 d . . P A 12
Cl1 Cl 0.5260(4) 0.6187(5) 0.0972(7) 0.084(3) Uani 0.54(3) 1 d . . P A 14
Cl5 Cl 0.66086(17) 0.50864(13) 0.3536(14) 0.0737(16) Uani 0.36(2) 1 d . . P A
16
N1 N 0.8516(11) 0.5316(10) 0.346(6) 0.064(7) Uani 1 1 d . . . . .
H1A H 0.882336 0.563331 0.337272 0.077 Uiso 1 1 calc R U . . .
H1B H 0.817806 0.532728 0.258889 0.077 Uiso 1 1 calc R U . . .
H1C H 0.827785 0.532735 0.449890 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8478(16) 0.4216(14) 0.347(9) 0.102(15) Uani 1 1 d . . . . .
H4A H 0.879283 0.386310 0.338207 0.153 Uiso 1 1 calc R U . . .
H4B H 0.822145 0.421397 0.459171 0.153 Uiso 1 1 calc R U . . .
H4C H 0.811381 0.421389 0.253147 0.153 Uiso 1 1 calc R U . . .
C6 C 0.895(2) 0.4765(15) 0.334(10) 0.082(12) Uani 1 1 d . . . . .
H6A H 0.932225 0.475940 0.427512 0.099 Uiso 1 1 calc R U . . .
H6B H 0.921463 0.475932 0.221514 0.099 Uiso 1 1 calc R U . . .
C3 C 0.6845(14) 0.3241(13) 0.364(7) 0.077(9) Uani 1 1 d . . . . .
H3A H 0.692376 0.357466 0.284557 0.115 Uiso 1 1 calc R U . . .
H3B H 0.676261 0.339298 0.481638 0.115 Uiso 1 1 calc R U . . .
H3C H 0.728239 0.298374 0.363546 0.115 Uiso 1 1 calc R U . . .
N2 N 0.592(2) 0.2457(16) 0.372(7) 0.129(16) Uani 1 1 d . . . . .
H2A H 0.552352 0.235474 0.306046 0.155 Uiso 1 1 calc R U . . .
H2B H 0.625178 0.215391 0.372554 0.155 Uiso 1 1 calc R U . . .
H2C H 0.576990 0.253331 0.482035 0.155 Uiso 1 1 calc R U . . .
C1 C 0.622(3) 0.291(4) 0.310(12) 0.24(5) Uani 1 1 d . . . . .
H1D H 0.581266 0.320613 0.304323 0.287 Uiso 1 1 calc R U . . .
H1E H 0.632511 0.280266 0.187897 0.287 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br5 2.815(3) . ?
Bi1 Br1 2.682(6) . ?
Bi1 Br2 2.659(7) . ?
Bi1 Br3 2.742(4) . ?
Bi1 Br4 2.905(9) . ?
Bi1 Br4 2.877(8) 8_644 ?
Bi1 Cl4 2.905(9) . ?
Bi1 Cl2 2.659(7) . ?
Bi1 Cl3 2.742(4) . ?
Bi1 Cl1 2.682(6) . ?
Bi1 Cl5 2.815(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C6 1.44(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C6 1.47(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C1 1.39(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C1 1.22(8) . ?
C1 H1D 0.9700 . ?
C1 H1E 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
Br5 Bi1 Br4 89.0(2) . 8_644 ?
Br1 Bi1 Br4 102.9(3) . 8_644 ?
Br2 Bi1 Br4 165.8(3) . 8_644 ?
Br3 Bi1 Br4 92.2(3) . 8_644 ?
Br4 Bi1 Br4 82.84(8) 8_644 . ?
Cl2 Bi1 Br4 165.8(3) . 8_644 ?
Cl3 Bi1 Br4 92.2(3) . 8_644 ?
Cl1 Bi1 Br4 102.9(3) . 8_644 ?
Cl5 Bi1 Br4 89.0(2) . 8_644 ?
Bi1 Br4 Bi1 155.6(4) 8_645 . ?
Bi1 Cl4 Bi1 155.6(4) 8_645 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
N1 C6 C4 113(3) . . ?
N1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
C4 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
C3 C1 H1D 104.4 . . ?
C3 C1 H1E 104.4 . . ?
N2 C1 C3 131(9) . . ?
N2 C1 H1D 104.4 . . ?
N2 C1 H1E 104.4 . . ?
H1D C1 H1E 105.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.602
_oxdiff_exptl_absorpt_empirical_full_min 0.331
# start Validation Reply Form
_vrf_PLAT241_ab256r2lt_051122_rint0.4 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: The modeling of the disorder was attempted and remain unsuccessful.
The enlarged displacement parameters are indicative of the probable 
thermal motion or disorder which results in this alert.
;
_vrf_PLAT342_ab256r2lt_051122_rint0.4 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.06 Ang.  
RESPONSE: The twinning has had an adverse effect of the data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ab259_lt_2nd
_database_code_depnum_ccdc_archive 'CCDC 2300154'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br1.155 Cl3.845, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Br1.15 Cl3.85 N2'
_chemical_formula_weight         529.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Bi Cl Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   17.6291(3)
_cell_length_b                   21.9787(4)
_cell_length_c                   7.51200(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2910.63(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.8680
_cell_measurement_theta_min      1.8410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.011
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  11.00   0.50   76.19    --   10.00  -1.00  74.00   50
  2  ω     -1.00  24.00   0.50   76.19    --  -10.20   1.00 -97.00   50
  3  ω    -79.00  33.00   0.50   76.19    --   10.00 -77.00-180.00  224
  4  ω     16.00  42.00   0.50   76.19    --   10.00  82.00  90.00   52
  5  ω     74.00  99.00   0.50   76.19    --   10.00  82.00  90.00   50
  6  ω    -61.00 -35.00   0.50   76.19    --  -10.20 -77.00 -90.00   52
  7  ω   -100.00   6.00   0.50   76.19    --  -10.20 -82.00 -90.00  212
  8  ω    -10.00  15.00   0.50   76.19    --  -10.20 -82.00-150.00   50
  9  ω    -11.00  14.00   0.50   76.19    --  -10.20 -77.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0385332000
_diffrn_orient_matrix_UB_12      -0.0092791000
_diffrn_orient_matrix_UB_13      0.0010368000
_diffrn_orient_matrix_UB_21      0.0115636000
_diffrn_orient_matrix_UB_22      -0.0309123000
_diffrn_orient_matrix_UB_23      -0.0005171000
_diffrn_orient_matrix_UB_31      0.0005003000
_diffrn_orient_matrix_UB_32      -0.0000714000
_diffrn_orient_matrix_UB_33      0.0944078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                2375
_reflns_number_total             2680
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.076
_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)+(0.0204P)²+95.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Br3, Cl3}
{Br4, Cl4}
{Br5, Cl5}
{Cl2, Br2}
{Cl1, Br1}
3. Uiso/Uaniso restraints and constraints
Uanis(Br3) = Uanis(Cl3)
Uanis(Br4) = Uanis(Cl4)
Uanis(Br5) = Uanis(Cl5)
Uanis(Br2) = Uanis(Cl2)
Uanis(Cl2) = Uanis(Br2)
Uanis(Cl1) = Uanis(Br1)
4. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(Br3)=FVAR(1)
 Sof(Cl4)=1-FVAR(2)
 Sof(Br4)=FVAR(2)
 Sof(Cl5)=1-FVAR(3)
 Sof(Br5)=FVAR(3)
 Sof(Br2)=1-FVAR(4)
 Sof(Cl2)=FVAR(4)
 Sof(Br1)=1-FVAR(5)
 Sof(Cl1)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C00C(H00M,H00N), C1(H1A,H1B)
5.b Me refined with riding coordinates:
 N008(H00A,H00B,H00C), N009(H00G,H00H,H00I), C00A(H00D,H00E,H00F), C00B(H00J,
 H00K,H00L)
;
_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 0.63222(2) 0.63517(2) 0.6418(4) 0.02004(14) Uani 1 1 d . . . . .
Br5 Br 0.66604(14) 0.51130(11) 0.6301(12) 0.0523(14) Uani 0.359(11) 1 d . . P A
7
Br3 Br 0.59405(15) 0.75471(13) 0.648(2) 0.0665(16) Uani 0.220(12) 1 d . . P A 3
Br2 Br 0.5295(4) 0.6207(4) 0.3954(8) 0.068(3) Uani 0.30(3) 1 d . . P A 11
Br4 Br 0.7280(2) 0.6585(2) 0.3416(6) 0.0373(15) Uani 0.030(12) 1 d . . P A 5
N008 N 0.5945(8) 0.7418(6) 0.130(5) 0.052(5) Uani 1 1 d . . . . .
H00A H 0.551156 0.730983 0.182061 0.062 Uiso 1 1 calc R U . . .
H00B H 0.587765 0.744450 0.013248 0.062 Uiso 1 1 calc R U . . .
H00C H 0.629909 0.714003 0.153656 0.062 Uiso 1 1 calc R U . . .
N009 N 0.6478(7) 0.5266(6) 0.165(5) 0.048(6) Uani 1 1 d . . . . .
H00G H 0.616926 0.557848 0.185910 0.058 Uiso 1 1 calc R U . . .
H00H H 0.682230 0.524302 0.251566 0.058 Uiso 1 1 calc R U . . .
H00I H 0.670987 0.531867 0.061183 0.058 Uiso 1 1 calc R U . . .
C00A C 0.6889(9) 0.8226(8) 0.124(6) 0.055(7) Uani 1 1 d . . . . .
H00D H 0.700549 0.861278 0.176972 0.083 Uiso 1 1 calc R U . . .
H00E H 0.729077 0.794380 0.149413 0.083 Uiso 1 1 calc R U . . .
H00F H 0.683619 0.827222 -0.002038 0.083 Uiso 1 1 calc R U . . .
C00B C 0.6460(9) 0.4198(9) 0.129(9) 0.095(12) Uani 1 1 d . . . . .
H00J H 0.612314 0.385464 0.128774 0.142 Uiso 1 1 calc R U . . .
H00K H 0.671065 0.422737 0.016306 0.142 Uiso 1 1 calc R U . . .
H00L H 0.683192 0.414577 0.221662 0.142 Uiso 1 1 calc R U . . .
C00C C 0.6052(12) 0.4722(9) 0.161(9) 0.077(10) Uani 1 1 d . . . . .
H00M H 0.578966 0.467826 0.273412 0.093 Uiso 1 1 calc R U . . .
H00N H 0.566869 0.475965 0.068560 0.093 Uiso 1 1 calc R U . . .
C1 C 0.6184(10) 0.7997(9) 0.198(3) 0.047(5) Uani 1 1 d . . . . .
H1A H 0.624057 0.796407 0.326511 0.057 Uiso 1 1 calc R U . . .
H1B H 0.578683 0.829188 0.175343 0.057 Uiso 1 1 calc R U . . .
Cl3 Cl 0.59405(15) 0.75471(13) 0.648(2) 0.0665(16) Uani 0.780(12) 1 d . . P A 4
Cl4 Cl 0.7280(2) 0.6585(2) 0.3416(6) 0.0373(15) Uani 0.970(12) 1 d . . P A 6
Cl5 Cl 0.66604(14) 0.51130(11) 0.6301(12) 0.0523(14) Uani 0.641(11) 1 d . . P A
8
Cl1 Cl 0.5359(4) 0.6146(5) 0.8979(8) 0.079(4) Uani 0.76(3) 1 d . . P A 12
Cl2 Cl 0.5295(4) 0.6207(4) 0.3954(8) 0.068(3) Uani 0.70(3) 1 d . . P A 10
Br1 Br 0.5359(4) 0.6146(5) 0.8979(8) 0.079(4) Uani 0.24(3) 1 d . . P A 13


_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 Br5 2.788(2) . ?
Bi1 Br3 2.712(3) . ?
Bi1 Br2 2.609(6) . ?
Bi1 Br4 2.863(4) . ?
Bi1 Br4 2.931(4) 8_645 ?
Bi1 Cl3 2.712(3) . ?
Bi1 Cl4 2.863(4) . ?
Bi1 Cl5 2.788(2) . ?
Bi1 Cl1 2.606(6) . ?
Bi1 Cl2 2.609(6) . ?
Bi1 Br1 2.606(6) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 H00C 0.8900 . ?
N008 C1 1.43(2) . ?
N009 H00G 0.8900 . ?
N009 H00H 0.8900 . ?
N009 H00I 0.8900 . ?
N009 C00C 1.41(2) . ?
C00A H00D 0.9600 . ?
C00A H00E 0.9600 . ?
C00A H00F 0.9600 . ?
C00A C1 1.45(3) . ?
C00B H00J 0.9600 . ?
C00B H00K 0.9600 . ?
C00B H00L 0.9600 . ?
C00B C00C 1.38(3) . ?
C00C H00M 0.9700 . ?
C00C H00N 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 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
Br5 Bi1 Br4 90.39(13) . 8_645 ?
Br3 Bi1 Br4 91.8(2) . 8_645 ?
Br2 Bi1 Br4 165.5(2) . 8_645 ?
Br4 Bi1 Br4 82.90(4) . 8_645 ?
Cl3 Bi1 Br4 91.8(2) . 8_645 ?
Cl4 Bi1 Br4 82.90(4) . 8_645 ?
Cl5 Bi1 Br4 90.39(13) . 8_645 ?
Cl1 Bi1 Br4 101.6(2) . 8_645 ?
Cl2 Bi1 Br4 165.5(2) . 8_645 ?
Br1 Bi1 Br4 101.6(2) . 8_645 ?
Bi1 Br4 Bi1 150.22(17) . 8_644 ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C1 N008 H00A 109.5 . . ?
C1 N008 H00B 109.5 . . ?
C1 N008 H00C 109.5 . . ?
H00G N009 H00H 109.5 . . ?
H00G N009 H00I 109.5 . . ?
H00H N009 H00I 109.5 . . ?
C00C N009 H00G 109.5 . . ?
C00C N009 H00H 109.5 . . ?
C00C N009 H00I 109.5 . . ?
H00D C00A H00E 109.5 . . ?
H00D C00A H00F 109.5 . . ?
H00E C00A H00F 109.5 . . ?
C1 C00A H00D 109.5 . . ?
C1 C00A H00E 109.5 . . ?
C1 C00A H00F 109.5 . . ?
H00J C00B H00K 109.5 . . ?
H00J C00B H00L 109.5 . . ?
H00K C00B H00L 109.5 . . ?
C00C C00B H00J 109.5 . . ?
C00C C00B H00K 109.5 . . ?
C00C C00B H00L 109.5 . . ?
N009 C00C H00M 108.4 . . ?
N009 C00C H00N 108.4 . . ?
C00B C00C N009 115.7(18) . . ?
C00B C00C H00M 108.4 . . ?
C00B C00C H00N 108.4 . . ?
H00M C00C H00N 107.4 . . ?
N008 C1 C00A 115.0(19) . . ?
N008 C1 H1A 108.5 . . ?
N008 C1 H1B 108.5 . . ?
C00A C1 H1A 108.5 . . ?
C00A C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
Bi1 Cl4 Bi1 150.22(17) . 8_644 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.204
_oxdiff_exptl_absorpt_empirical_full_min 0.552
# start Validation Reply Form
_vrf_PLAT342_ab259_lt_2nd        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: The twinning has had an adverse effect of the data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ab313_160k
_database_code_depnum_ccdc_archive 'CCDC 2310217'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Cl5, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Cl5 N2'
_chemical_formula_weight         478.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Bi Cl'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.5665(4)
_cell_length_b                   7.4508(2)
_cell_length_c                   22.1640(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2900.92(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0170
_cell_measurement_theta_min      2.1690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Crystalline
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.057
_diffrn_reflns_theta_min         1.838
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  -2.00   0.50   78.74    --   10.00 -32.00 -16.00   72
  2  ω      3.00  29.00   0.50   78.74    --   10.00  32.00 142.00   52
  3  ω      4.00  31.00   0.50   78.74    --  -10.20  32.00 142.00   54
  4  ω      7.00  35.00   0.50   78.74    --   10.00  77.00-150.00   56
  5  ω     37.00  63.00   0.50   78.74    --   10.00  32.00 142.00   52
  6  ω    -15.00  34.00   0.50   78.74    --   10.00  77.00 -60.00   98
  7  ω     63.00  98.00   0.50   78.74    --   10.00  77.00 -60.00   70
  8  ω     42.00  98.00   0.50   78.74    --   10.00  77.00-150.00  112
  9  ω     36.00  79.00   0.50   78.74    --  -10.20  77.00  60.00   86
 10  ω    -26.00  -1.00   0.50   78.74    --  -10.20  77.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355649000
_diffrn_orient_matrix_UB_12      0.0199473000
_diffrn_orient_matrix_UB_13      -0.0136138000
_diffrn_orient_matrix_UB_21      0.0133512000
_diffrn_orient_matrix_UB_22      0.0353759000
_diffrn_orient_matrix_UB_23      0.0277514000
_diffrn_orient_matrix_UB_31      0.0136989000
_diffrn_orient_matrix_UB_32      -0.0861219000
_diffrn_orient_matrix_UB_33      0.0082470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2380
_reflns_number_total             3033
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.307
_refine_diff_density_min         -6.412
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.070
_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)+(0.1450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2D,H2E)
2.b Me refined with riding coordinates:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C1(H1D,H1E,H1F)
;
_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 0.63201(2) 0.49449(3) 0.63487(2) 0.0216(2) Uani 1 1 d . . . . .
Cl1 Cl 0.52648(14) 0.7251(3) 0.62031(11) 0.0357(6) Uani 1 1 d . . . . .
Cl2 Cl 0.54651(14) 0.2186(3) 0.61245(10) 0.0336(6) Uani 1 1 d . . . . .
Cl3 Cl 0.59196(15) 0.4539(3) 0.75113(12) 0.0326(6) Uani 1 1 d . . . . .
Cl4 Cl 0.72909(14) 0.7901(3) 0.65968(13) 0.0437(6) Uani 1 1 d . . . . .
Cl5 Cl 0.66989(18) 0.5203(3) 0.51643(13) 0.0389(7) Uani 1 1 d . . . . .
N2 N 0.8511(6) 0.4616(10) 0.5264(4) 0.037(2) Uani 1 1 d . . . . .
H2A H 0.876896 0.491589 0.559472 0.044 Uiso 1 1 calc R U . . .
H2B H 0.805415 0.512987 0.527247 0.044 Uiso 1 1 calc R U . . .
H2C H 0.845792 0.342870 0.524937 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5951(6) 0.0082(8) 0.7371(4) 0.031(2) Uani 1 1 d . . . . .
H1A H 0.551651 -0.040621 0.724530 0.037 Uiso 1 1 calc R U . . .
H1B H 0.590197 0.127017 0.738340 0.037 Uiso 1 1 calc R U . . .
H1C H 0.632352 -0.020917 0.711687 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8935(10) 0.5240(14) 0.4720(7) 0.054(4) Uani 1 1 d . . . . .
H4A H 0.943620 0.469358 0.471360 0.064 Uiso 1 1 calc R U . . .
H4B H 0.899989 0.653188 0.473855 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6135(6) -0.0597(14) 0.7980(5) 0.039(2) Uani 1 1 d . . . . .
H2D H 0.617782 -0.189472 0.796553 0.047 Uiso 1 1 calc R U . . .
H2E H 0.572292 -0.029834 0.825315 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8507(11) 0.4744(16) 0.4150(8) 0.078(6) Uani 1 1 d . . . . .
H3A H 0.878678 0.515445 0.380472 0.117 Uiso 1 1 calc R U . . .
H3B H 0.844943 0.346402 0.413010 0.117 Uiso 1 1 calc R U . . .
H3C H 0.801391 0.529899 0.415501 0.117 Uiso 1 1 calc R U . . .
C1 C 0.6868(10) 0.0181(13) 0.8220(8) 0.065(5) Uani 1 1 d . . . . .
H1D H 0.696618 -0.029374 0.861502 0.098 Uiso 1 1 calc R U . . .
H1E H 0.727951 -0.013227 0.795497 0.098 Uiso 1 1 calc R U . . .
H1F H 0.682480 0.146344 0.824247 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.548(2) . ?
Bi1 Cl2 2.594(2) . ?
Bi1 Cl3 2.688(3) . ?
Bi1 Cl4 2.839(2) . ?
Bi1 Cl4 2.928(2) 8_755 ?
Bi1 Cl5 2.715(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C4 1.491(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.477(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.52(2) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C1 1.509(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?

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 Bi1 Cl2 95.10(8) . . ?
Cl1 Bi1 Cl3 90.39(8) . . ?
Cl1 Bi1 Cl4 168.70(8) . 8_755 ?
Cl1 Bi1 Cl4 86.46(8) . . ?
Cl1 Bi1 Cl5 90.47(8) . . ?
Cl2 Bi1 Cl3 86.72(7) . . ?
Cl2 Bi1 Cl4 178.43(8) . . ?
Cl2 Bi1 Cl4 96.11(8) . 8_755 ?
Cl2 Bi1 Cl5 90.74(8) . . ?
Cl3 Bi1 Cl4 88.82(8) . 8_755 ?
Cl3 Bi1 Cl4 93.37(8) . . ?
Cl3 Bi1 Cl5 177.38(7) . . ?
Cl4 Bi1 Cl4 82.33(3) . 8_755 ?
Cl5 Bi1 Cl4 89.15(8) . . ?
Cl5 Bi1 Cl4 90.82(8) . 8_755 ?
Bi1 Cl4 Bi1 150.17(11) . 8_765 ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
N2 C4 C3 110.5(12) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N1 C2 H2D 109.2 . . ?
N1 C2 H2E 109.2 . . ?
N1 C2 C1 112.2(10) . . ?
H2D C2 H2E 107.9 . . ?
C1 C2 H2D 109.2 . . ?
C1 C2 H2E 109.2 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.242
_oxdiff_exptl_absorpt_empirical_full_min 0.414
