# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_940
_database_code_depnum_ccdc_archive 'CCDC 2434534'
loop_
_audit_author_name
_audit_author_address
'Ying Wei'
;NanChang University
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Sb, C7 H16 N2'
_chemical_formula_sum            'C7 H16 Br5 N2 Sb'
_chemical_formula_weight         649.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   8.7842(3)
_cell_length_b                   12.4619(3)
_cell_length_c                   13.8984(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1521.43(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.261
_cell_measurement_theta_min      2.837
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.920
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1427 before and 0.0856 after correction. The Ratio of minimum to maximum transmission is 0.4879. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3354
_reflns_number_total             3771
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.063
_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)+(0.0257P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.980(15)
 0.020(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
3. Restrained distances
 C00C-C008 \\sim C00B-C00A \\sim C00F-C00E \\sim C00E-C009 \\sim C00F-C00A
 with sigma of 0.000001
4. Uiso/Uaniso restraints and constraints
Uanis(C009) \\sim Ueq, Uanis(N007) \\sim Ueq, Uanis(C008) \\sim Ueq,
Uanis(C00B) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C00A) \\sim Ueq, Uanis(N00D) \\sim Ueq, Uanis(C00F) \\sim Ueq, : with
sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 N007(H007), C00F(H00o)
5.b Secondary CH2 refined with riding coordinates:
 C008(H00a,H00b), C009(H00c,H00d), C00A(H00e,H00f), C00B(H00g,H00h), C00C(H00i,
 H00j), N00D(H00k,H00l), C00E(H00m,H00n)
;
_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
Sb01 Sb 0.23047(5) 0.38431(3) 0.43194(4) 0.02535(12) Uani 1 1 d . . . . .
Br02 Br 0.26019(9) 0.27430(6) 0.24883(6) 0.03828(19) Uani 1 1 d . . . . .
Br03 Br 0.44237(9) 0.52765(7) 0.38202(7) 0.0421(2) Uani 1 1 d . . . . .
Br04 Br 0.00728(10) 0.52009(7) 0.36353(7) 0.0421(2) Uani 1 1 d . . . . .
Br05 Br 0.22147(10) 0.47526(8) 0.60658(7) 0.0461(2) Uani 1 1 d . . . . .
Br06 Br 0.46696(14) 0.24937(10) 0.50330(8) 0.0609(3) Uani 1 1 d . . . . .
N007 N 0.8922(7) 0.6143(5) 0.6838(5) 0.0351(15) Uani 1 1 d . U . . .
H007 H 0.998156 0.603885 0.703742 0.042 Uiso 1 1 calc R U . . .
C008 C 0.8244(4) 0.5038(6) 0.6784(4) 0.045(2) Uani 1 1 d D U . . .
H00A H 0.795139 0.481420 0.742653 0.054 Uiso 1 1 calc R U . . .
H00B H 0.901541 0.454261 0.655541 0.054 Uiso 1 1 calc R U . . .
C009 C 0.8230(4) 0.6819(6) 0.7585(6) 0.050(2) Uani 1 1 d D U . . .
H00C H 0.890218 0.741834 0.771726 0.060 Uiso 1 1 calc R U . . .
H00D H 0.813491 0.640288 0.817178 0.060 Uiso 1 1 calc R U . . .
C00A C 0.7417(3) 0.7033(5) 0.5540(3) 0.0418(19) Uani 1 1 d D U . . .
H00E H 0.715338 0.662399 0.497028 0.050 Uiso 1 1 calc R U . . .
H00F H 0.745536 0.778469 0.536004 0.050 Uiso 1 1 calc R U . . .
C00B C 0.8998(4) 0.6683(6) 0.5890(5) 0.041(2) Uani 1 1 d D U . . .
H00G H 0.944322 0.619651 0.542311 0.050 Uiso 1 1 calc R U . . .
H00H H 0.965333 0.730695 0.593819 0.050 Uiso 1 1 calc R U . . .
C00C C 0.6849(5) 0.4965(7) 0.6122(4) 0.052(2) Uani 1 1 d D U . . .
H00I H 0.718542 0.504583 0.546094 0.062 Uiso 1 1 calc R U . . .
H00J H 0.640808 0.425506 0.618478 0.062 Uiso 1 1 calc R U . . .
N00D N 0.5683(10) 0.5750(8) 0.6311(8) 0.076(3) Uani 1 1 d . U . . .
H00K H 0.527939 0.560898 0.688432 0.091 Uiso 1 1 calc R U . . .
H00L H 0.495010 0.566823 0.587494 0.091 Uiso 1 1 calc R U . . .
C00E C 0.6655(4) 0.7255(5) 0.7306(2) 0.048(2) Uani 1 1 d D U . . .
H00M H 0.667901 0.803274 0.731944 0.057 Uiso 1 1 calc R U . . .
H00N H 0.591069 0.701630 0.777509 0.057 Uiso 1 1 calc R U . . .
C00F C 0.6169(5) 0.6877(6) 0.63007(18) 0.064(3) Uani 1 1 d D U . . .
H00O H 0.529066 0.731053 0.610578 0.077 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
Sb01 Br02 2.9025(10) . ?
Sb01 Br03 2.6714(9) . ?
Sb01 Br04 2.7588(9) . ?
Sb01 Br05 2.6799(10) . ?
Sb01 Br06 2.9905(11) 4_456 ?
Sb01 Br06 2.8508(11) . ?
N007 C008 1.502(9) . ?
N007 C009 1.469(10) . ?
N007 C00B 1.480(9) . ?
C008 C00C 1.535(3) . ?
C009 C00E 1.535(3) . ?
C00A C00B 1.535(3) . ?
C00A C00F 1.535(3) . ?
C00C N00D 1.440(11) . ?
N00D C00F 1.468(12) . ?
C00E C00F 1.535(3) . ?

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
Br02 Sb01 Br06 94.04(3) . 4_456 ?
Br03 Sb01 Br02 91.46(3) . . ?
Br03 Sb01 Br04 89.75(3) . . ?
Br03 Sb01 Br05 88.45(3) . . ?
Br03 Sb01 Br06 171.87(4) . 4_456 ?
Br03 Sb01 Br06 88.68(4) . . ?
Br04 Sb01 Br02 92.95(3) . . ?
Br04 Sb01 Br06 178.30(4) . . ?
Br04 Sb01 Br06 83.99(3) . 4_456 ?
Br05 Sb01 Br02 175.23(3) . . ?
Br05 Sb01 Br04 91.82(3) . . ?
Br05 Sb01 Br06 86.57(3) . 4_456 ?
Br05 Sb01 Br06 87.47(3) . . ?
Br06 Sb01 Br02 87.76(3) . . ?
Br06 Sb01 Br06 97.511(13) . 4_456 ?
Sb01 Br06 Sb01 175.82(5) . 4_556 ?
C009 N007 C008 113.4(6) . . ?
C009 N007 C00B 112.8(6) . . ?
C00B N007 C008 113.0(6) . . ?
N007 C008 C00C 113.6(6) . . ?
N007 C009 C00E 113.4(5) . . ?
C00B C00A C00F 113.1(4) . . ?
N007 C00B C00A 111.7(4) . . ?
N00D C00C C008 114.7(6) . . ?
C00C N00D C00F 116.2(7) . . ?
C009 C00E C00F 111.8(4) . . ?
N00D C00F C00A 109.6(6) . . ?
N00D C00F C00E 111.4(6) . . ?
C00E C00F C00A 112.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.980(15)
2 0.020(15)

####################################################################### 
# 
# 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_wy-1-420k_auto
_database_code_depnum_ccdc_archive 'CCDC 2434539'
loop_
_audit_author_name
_audit_author_address
'Ying Wei'
;NanChang University
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2025-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br10 Sb2, 2(C7 N2)'
_chemical_formula_sum            'C14 Br10 N4 Sb2'
_chemical_formula_weight         1266.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Sb 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.1887(13)
_cell_length_b                   8.8334(7)
_cell_length_c                   12.4471(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1560.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    420.02(10)
_cell_measurement_theta_max      29.4770
_cell_measurement_theta_min      3.1870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9727
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      420.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  21.00   0.50    3.12    --   -4.99   9.00 104.00   86
  2  ω     14.00  69.00   0.50    3.12    --   -4.99   9.00 104.00  110
  3  ω    -60.00 -16.00   0.50    3.12    --    5.26  -9.00 -69.00   88
  4  ω    -16.00  27.00   0.50    3.12    --   -4.99 -99.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0235773000
_diffrn_orient_matrix_UB_12      -0.0086310000
_diffrn_orient_matrix_UB_13      -0.0498475000
_diffrn_orient_matrix_UB_21      -0.0438879000
_diffrn_orient_matrix_UB_22      -0.0020054000
_diffrn_orient_matrix_UB_23      0.0272394000
_diffrn_orient_matrix_UB_31      -0.0036612000
_diffrn_orient_matrix_UB_32      0.0798402000
_diffrn_orient_matrix_UB_33      -0.0047745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode 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                1456
_reflns_number_total             2019
_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 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.080
_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)+(0.0669P)²+7.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N1, C5}
{C2, N2}
2. Uiso/Uaniso restraints and constraints
N1 \\sim C4 \\sim C2 \\sim C3 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2A
Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(N1) = Uanis(C5)
Uanis(C2) = Uanis(N2)
3. Rigid body (RIGU) restrains
 N1, C4, C2, C3, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: N1(0.5) C2(0.5) C5(0.5) N2(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.56581(5) 0.750000 0.36391(5) 0.0401(3) Uani 1 2 d S T P . .
Br3 Br 0.74655(11) 0.750000 0.47592(11) 0.0601(4) Uani 1 2 d S T P . .
Br2 Br 0.62567(10) 0.53529(14) 0.22464(8) 0.0761(4) Uani 1 1 d . . . . .
Br1 Br 0.39614(13) 0.750000 0.27066(16) 0.0799(5) Uani 1 2 d S T P . .
Br4 Br 0.500000 1.000000 0.500000 0.0981(6) Uani 1 2 d S . P . .
C4 C 0.9476(15) 0.250000 0.4485(16) 0.090(4) Uani 1 2 d S TU P . .
N1 N 0.8195(11) 0.4051(17) 0.3635(11) 0.106(3) Uani 0.5 1 d . U P A .
C2 C 0.8981(12) 0.3986(16) 0.4256(12) 0.112(3) Uani 0.5 1 d . U P A .
C3 C 0.7515(11) 0.3298(17) 0.4541(13) 0.108(4) Uani 1 1 d . U . . .
C1 C 0.8580(14) 0.3291(19) 0.2529(12) 0.114(4) Uani 1 1 d . U . . .
C5 C 0.8195(11) 0.4051(17) 0.3635(11) 0.106(3) Uani 0.5 1 d . . P A 3
N2 N 0.8981(12) 0.3986(16) 0.4256(12) 0.112(3) Uani 0.5 1 d . . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Br3 2.9189(17) . ?
Sb1 Br2 2.7062(12) 7_575 ?
Sb1 Br2 2.7062(12) . ?
Sb1 Br1 2.6725(17) . ?
Sb1 Br4 2.9357(5) 3_646 ?
Sb1 Br4 2.9357(5) . ?
C4 C2 1.515(17) . ?
C4 C2 1.515(17) 7_565 ?
N1 C2 1.359(19) . ?
N1 C3 1.63(2) . ?
N1 C1 1.63(2) . ?
C3 C3 1.41(3) 7_565 ?
C1 C1 1.40(3) 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Sb1 Br4 90.22(2) . . ?
Br3 Sb1 Br4 90.22(2) . 3_646 ?
Br2 Sb1 Br3 91.73(4) . . ?
Br2 Sb1 Br3 91.73(4) 7_575 . ?
Br2 Sb1 Br2 88.99(6) 7_575 . ?
Br2 Sb1 Br4 175.31(3) 7_575 3_646 ?
Br2 Sb1 Br4 86.69(3) . 3_646 ?
Br2 Sb1 Br4 175.31(3) . . ?
Br2 Sb1 Br4 86.69(3) 7_575 . ?
Br1 Sb1 Br3 177.21(6) . . ?
Br1 Sb1 Br2 90.26(5) . 7_575 ?
Br1 Sb1 Br2 90.26(5) . . ?
Br1 Sb1 Br4 87.94(4) . 3_646 ?
Br1 Sb1 Br4 87.94(4) . . ?
Br4 Sb1 Br4 97.57(2) . 3_646 ?
Sb1 Br4 Sb1 180.0 . 5_676 ?
C2 C4 C2 120.0(17) 7_565 . ?
C2 N1 C3 94.3(12) . . ?
C2 N1 C1 100.8(13) . . ?
C3 N1 C1 128.1(14) . . ?
N1 C2 C4 121.6(14) . . ?
C3 C3 N1 114.2(7) 7_565 . ?
C1 C1 N1 114.4(8) 7_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C4 C2 N1 -15(3) 7_565 . . . ?
C2 N1 C3 C3 -85.4(10) . . . 7_565 ?
C2 N1 C1 C1 82.3(11) . . . 7_565 ?
C3 N1 C2 C4 72.9(18) . . . . ?
C3 N1 C1 C1 -22.0(17) . . . 7_565 ?
C1 N1 C2 C4 -57(2) . . . . ?
C1 N1 C3 C3 22.0(16) . . . 7_565 ?

_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 6.695
_oxdiff_exptl_absorpt_empirical_full_min 0.262
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2434536'
loop_
_audit_author_name
_audit_author_address
'Ying Wei'
;NanChang University
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I5 Sb, C7 H16 N2'
_chemical_formula_sum            'C7 H16 I5 N2 Sb'
_chemical_formula_weight         884.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.8591(5)
_cell_length_b                   13.0389(4)
_cell_length_c                   9.1663(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1775.94(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.741
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.226
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.1790
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1536 before and 0.0790 after correction. The Ratio of minimum to maximum transmission is 0.2400. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40103
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                4140
_reflns_number_total             4291
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(12)
_refine_ls_extinction_coef       0.00064(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.058
_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)+(0.0518P)²+8.7370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(12)
 0.44(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
3. Restrained distances
 C5-C4 \\sim C7-C6 \\sim C6-C3 \\sim C3-C2 \\sim C2-C1
 with sigma of 0.001
4.a Ternary CH refined with riding coordinates:
 N1(H1), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), N2(H2c,H2d), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.43219(4) 0.13948(5) 0.5887(4) 0.03009(16) Uani 1 1 d . . . . .
I1 I 0.37264(7) 0.29199(7) 0.3629(4) 0.0510(3) Uani 1 1 d . . . . .
I2 I 0.60607(6) 0.23765(9) 0.5990(4) 0.0583(3) Uani 1 1 d . . . . .
I3 I 0.36206(6) 0.26981(7) 0.8172(4) 0.0497(2) Uani 1 1 d . . . . .
I4 I 0.49579(9) -0.01124(8) 0.8160(4) 0.0644(3) Uani 1 1 d . . . . .
I5 I 0.25259(5) 0.00915(6) 0.5707(4) 0.03932(19) Uani 1 1 d . . . . .
N1 N 0.3226(9) 0.6360(9) 0.7327(13) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.305836 0.647858 0.834749 0.057 Uiso 1 1 calc R . . . .
C1 C 0.3535(18) 0.7368(13) 0.6738(16) 0.092(8) Uani 1 1 d D . . . .
H1A H 0.399463 0.764779 0.737635 0.110 Uiso 1 1 calc R . . . .
H1B H 0.303291 0.784359 0.672797 0.110 Uiso 1 1 calc R . . . .
C2 C 0.3911(18) 0.7271(11) 0.5214(17) 0.091(8) Uani 1 1 d D . . . .
H2A H 0.446787 0.765699 0.516237 0.110 Uiso 1 1 calc R . . . .
H2B H 0.349001 0.758348 0.453846 0.110 Uiso 1 1 calc R . . . .
N2 N 0.3231(10) 0.5784(16) 0.4217(17) 0.079(5) Uani 1 1 d . . . . .
H2C H 0.294088 0.629679 0.378123 0.095 Uiso 1 1 calc R . . . .
H2D H 0.334650 0.531806 0.353330 0.095 Uiso 1 1 calc R . . . .
C3 C 0.4095(10) 0.6187(9) 0.4715(16) 0.063(4) Uani 1 1 d D . . . .
H3 H 0.451749 0.620117 0.389465 0.076 Uiso 1 1 calc R . . . .
C4 C 0.2616(11) 0.5326(15) 0.5234(17) 0.067(5) Uani 1 1 d D . . . .
H4A H 0.285166 0.465977 0.550918 0.081 Uiso 1 1 calc R . . . .
H4B H 0.204866 0.521235 0.473762 0.081 Uiso 1 1 calc R . . . .
C5 C 0.2431(13) 0.5926(17) 0.6611(17) 0.079(6) Uani 1 1 d D . . . .
H5A H 0.202089 0.648111 0.637749 0.094 Uiso 1 1 calc R . . . .
H5B H 0.212676 0.547821 0.729841 0.094 Uiso 1 1 calc R . . . .
C6 C 0.4473(8) 0.5519(10) 0.5913(10) 0.052(3) Uani 1 1 d D . . . .
H6A H 0.510242 0.568977 0.605488 0.063 Uiso 1 1 calc R . . . .
H6B H 0.444151 0.480764 0.560846 0.063 Uiso 1 1 calc R . . . .
C7 C 0.3985(13) 0.5635(12) 0.7349(15) 0.064(4) Uani 1 1 d D . . . .
H7A H 0.376154 0.496803 0.764483 0.077 Uiso 1 1 calc R . . . .
H7B H 0.441262 0.586012 0.808083 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 I1 3.0035(11) . ?
Sb1 I2 2.8850(10) . ?
Sb1 I3 2.8914(12) . ?
Sb1 I4 3.0158(13) . ?
Sb1 I4 3.1923(14) 2_654 ?
Sb1 I5 3.1681(10) . ?
N1 C1 1.49(2) . ?
N1 C5 1.47(2) . ?
N1 C7 1.471(19) . ?
C1 C2 1.510(9) . ?
C2 C3 1.510(9) . ?
N2 C3 1.46(2) . ?
N2 C4 1.43(2) . ?
C3 C6 1.510(9) . ?
C4 C5 1.510(9) . ?
C6 C7 1.510(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sb1 I4 84.60(4) . 2_654 ?
I1 Sb1 I4 178.77(4) . . ?
I1 Sb1 I5 94.07(3) . . ?
I2 Sb1 I1 89.57(4) . . ?
I2 Sb1 I3 92.20(4) . . ?
I2 Sb1 I4 89.19(4) . . ?
I2 Sb1 I4 87.57(4) . 2_654 ?
I2 Sb1 I5 173.77(4) . . ?
I3 Sb1 I1 90.22(3) . . ?
I3 Sb1 I4 89.75(4) . . ?
I3 Sb1 I4 174.82(4) . 2_654 ?
I3 Sb1 I5 92.84(3) . . ?
I4 Sb1 I4 95.426(17) . 2_654 ?
I4 Sb1 I5 87.16(3) . . ?
I5 Sb1 I4 87.74(3) . 2_654 ?
Sb1 I4 Sb1 170.86(5) . 2_655 ?
C5 N1 C1 115.2(15) . . ?
C5 N1 C7 112.1(14) . . ?
C7 N1 C1 109.5(14) . . ?
N1 C1 C2 111.9(13) . . ?
C1 C2 C3 115.2(13) . . ?
C4 N2 C3 120.4(13) . . ?
N2 C3 C2 105.8(16) . . ?
N2 C3 C6 110.3(12) . . ?
C6 C3 C2 112.7(14) . . ?
N2 C4 C5 116.4(15) . . ?
N1 C5 C4 115.3(14) . . ?
C3 C6 C7 113.4(11) . . ?
N1 C7 C6 114.9(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(12)
2 0.44(12)

####################################################################### 
# 
# 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_wy-2-468k_auto
_database_code_depnum_ccdc_archive 'CCDC 2434537'
loop_
_audit_author_name
_audit_author_address
'Ying Wei'
;NanChang University
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2025-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl10 Sb2, 2(C7 N2)'
_chemical_formula_sum            'C14 Cl10 N4 Sb2'
_chemical_formula_weight         822.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Sb 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.9507(9)
_cell_length_b                   8.5795(5)
_cell_length_c                   11.9950(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1435.68(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    468.00(10)
_cell_measurement_theta_max      30.4140
_cell_measurement_theta_min      3.2480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9261
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.900
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      468.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  38.00   0.50    0.47    --    5.26 -99.00 -60.00  100
  2  ω    -10.00  15.00   0.50    0.47    --   -4.99 -99.00 -60.00   50
  3  ω     -5.00  21.00   0.50    0.47    --   -4.99 -99.00-120.00   52
  4  ω    -17.00   8.00   0.50    0.47    --   -4.99 -99.00-180.00   50
  5  ω    -57.00  11.00   0.50    0.47    --    5.26 -38.00-141.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369565000
_diffrn_orient_matrix_UB_12      -0.0386780000
_diffrn_orient_matrix_UB_13      -0.0174453000
_diffrn_orient_matrix_UB_21      0.0340767000
_diffrn_orient_matrix_UB_22      0.0359834000
_diffrn_orient_matrix_UB_23      0.0351324000
_diffrn_orient_matrix_UB_31      -0.0075917000
_diffrn_orient_matrix_UB_32      -0.0266148000
_diffrn_orient_matrix_UB_33      0.0727485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode 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                1411
_reflns_number_total             1954
_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 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.111a 64-bit (release 27-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0034(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.117
_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)+(0.0967P)²+0.6612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N1, C5}
{C3, N3}
2. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim C2 \\sim C3 \\sim N3 \\sim C5 \\sim C4: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(N3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) = Uanis(C5)
Uanis(C3) = Uanis(N3)
3. Others
 Fixed Sof: N1(0.5) C3(0.5) C5(0.5) N3(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.43701(3) 0.750000 0.63483(4) 0.0493(3) Uani 1 2 d S T P . .
Cl1 Cl 0.3815(2) 0.9560(3) 0.77083(18) 0.1015(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5998(2) 0.750000 0.7256(3) 0.0974(9) Uani 1 2 d S T P . .
Cl3 Cl 0.500000 0.500000 0.500000 0.1438(17) Uani 1 2 d S . P . .
Cl4 Cl 0.25836(19) 0.750000 0.5365(2) 0.0783(6) Uani 1 2 d S T P . .
N1 N 0.3116(8) 0.5924(14) 1.1353(8) 0.122(2) Uani 0.5 1 d . U P . .
C1 C 0.3425(11) 0.6656(13) 1.2530(9) 0.134(3) Uani 1 1 d . U . . .
C2 C 0.2480(8) 0.6668(11) 1.0407(9) 0.121(3) Uani 1 1 d . U . . .
C3 C 0.3940(8) 0.5993(12) 1.0738(9) 0.126(2) Uani 0.5 1 d . U P . .
C4 C 0.4469(9) 0.750000 1.0537(15) 0.108(3) Uani 1 2 d S TU P . .
C5 C 0.3116(8) 0.5924(14) 1.1353(8) 0.122(2) Uani 0.5 1 d . U P . .
N3 N 0.3940(8) 0.5993(12) 1.0738(9) 0.126(2) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.527(2) . ?
Sb1 Cl1 2.527(2) 7_575 ?
Sb1 Cl2 2.519(3) . ?
Sb1 Cl3 2.8263(3) 3_656 ?
Sb1 Cl3 2.8263(3) . ?
Sb1 Cl4 2.757(3) . ?
N1 C1 1.605(15) . ?
N1 C2 1.575(13) . ?
N1 C3 1.367(14) . ?
C1 C1 1.45(2) 7_575 ?
C2 C2 1.428(19) 7_575 ?
C3 C4 1.508(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sb1 Cl1 88.75(11) . 7_575 ?
Cl1 Sb1 Cl3 86.22(6) . 3_656 ?
Cl1 Sb1 Cl3 174.57(5) 7_575 3_656 ?
Cl1 Sb1 Cl3 174.57(5) . . ?
Cl1 Sb1 Cl3 86.22(6) 7_575 . ?
Cl1 Sb1 Cl4 89.94(7) 7_575 . ?
Cl1 Sb1 Cl4 89.94(7) . . ?
Cl2 Sb1 Cl1 89.85(9) . 7_575 ?
Cl2 Sb1 Cl1 89.85(9) . . ?
Cl2 Sb1 Cl3 88.11(6) . 3_656 ?
Cl2 Sb1 Cl3 88.11(6) . . ?
Cl2 Sb1 Cl4 179.70(10) . . ?
Cl3 Sb1 Cl3 98.733(15) . 3_656 ?
Cl4 Sb1 Cl3 92.08(4) . . ?
Cl4 Sb1 Cl3 92.08(4) . 3_656 ?
Sb1 Cl3 Sb1 179.999(19) 5_666 . ?
C2 N1 C1 128.8(11) . . ?
C3 N1 C1 103.4(10) . . ?
C3 N1 C2 93.9(8) . . ?
C1 C1 N1 113.0(6) 7_575 . ?
C2 C2 N1 113.9(6) 7_575 . ?
N1 C3 C4 122.3(10) . . ?
C3 C4 C3 118.0(11) 7_575 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C3 -17(2) . . . 7_575 ?
C1 N1 C2 C2 25.1(13) . . . 7_575 ?
C1 N1 C3 C4 -56.8(16) . . . . ?
C2 N1 C1 C1 -24.9(13) . . . 7_575 ?
C2 N1 C3 C4 74.6(14) . . . . ?
C3 N1 C1 C1 81.4(8) . . . 7_575 ?
C3 N1 C2 C2 -85.6(7) . . . 7_575 ?

_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 2.094
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2434540'
loop_
_audit_author_name
_audit_author_address
'Ying Wei'
;NanChang University
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2025-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I10 Sb2, 2(C7 N2)'
_chemical_formula_sum            'C14 I10 N4 Sb2'
_chemical_formula_weight         1736.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.8988(7)
_cell_length_b                   9.1960(4)
_cell_length_c                   13.1209(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1797.69(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.565
_cell_measurement_theta_min      3.021
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.095
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.988
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1921
_reflns_number_total             2358
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.074
_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)+(0.0599P)²+12.2422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N1, C5}
{C3, N3}
2. Restrained distances
 N1-C2 = N1-C1 = N1-C3 = C4-C3
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim N1 \\sim C3 \\sim C4 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N1) = Uanis(C5)
Uanis(C3) = Uanis(N3)
4. Others
 Fixed Sof: N1(0.5) C3(0.5) C5(0.5) N3(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.56810(4) 0.250000 0.63920(5) 0.04182(19) Uani 1 2 d S T P . .
I3 I 0.74847(5) 0.250000 0.51117(6) 0.0558(2) Uani 1 2 d S T P . .
I4 I 0.63210(5) 0.47575(8) 0.78093(5) 0.0696(2) Uani 1 1 d . . . . .
I1 I 0.39351(7) 0.250000 0.73533(9) 0.0811(3) Uani 1 2 d S T P . .
I2 I 0.500000 0.000000 0.500000 0.0920(4) Uani 1 2 d S . P . .
C4 C 0.4460(11) -0.250000 0.9488(13) 0.084(4) Uani 1 2 d DS TU P . .
N1 N 0.3208(7) -0.1034(14) 0.8660(8) 0.112(3) Uani 0.5 1 d D U P . .
C3 C 0.4060(8) -0.1064(12) 0.9223(10) 0.114(3) Uani 0.5 1 d D U P . .
C1 C 0.2590(9) -0.1735(15) 0.9434(11) 0.113(4) Uani 1 1 d D U . . .
C2 C 0.3631(10) -0.1648(17) 0.7677(10) 0.117(4) Uani 1 1 d D U . . .
C5 C 0.3208(7) -0.1034(14) 0.8660(8) 0.112(3) Uani 0.5 1 d . . P . .
N3 N 0.4060(8) -0.1064(12) 0.9223(10) 0.114(3) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 I3 3.1691(10) . ?
Sb1 I4 2.9456(7) . ?
Sb1 I4 2.9457(7) 7_565 ?
Sb1 I1 2.8909(10) . ?
Sb1 I2 3.1066(4) 3_656 ?
Sb1 I2 3.1066(4) . ?
C4 C3 1.490(8) 7 ?
C4 C3 1.490(8) . ?
N1 C3 1.469(9) . ?
N1 C1 1.515(9) . ?
N1 C2 1.543(9) . ?
C1 C1 1.41(3) 7 ?
C2 C2 1.57(3) 7 ?

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
I4 Sb1 I3 93.45(2) 7_565 . ?
I4 Sb1 I3 93.45(2) . . ?
I4 Sb1 I4 89.62(3) . 7_565 ?
I4 Sb1 I2 176.79(2) 7_565 3_656 ?
I4 Sb1 I2 176.79(2) . . ?
I4 Sb1 I2 87.438(14) 7_565 . ?
I4 Sb1 I2 87.439(14) . 3_656 ?
I1 Sb1 I3 173.86(4) . . ?
I1 Sb1 I4 90.91(3) . . ?
I1 Sb1 I4 90.91(3) . 7_565 ?
I1 Sb1 I2 87.86(2) . 3_656 ?
I1 Sb1 I2 87.86(2) . . ?
I2 Sb1 I3 88.010(17) 3_656 . ?
I2 Sb1 I3 88.010(17) . . ?
I2 Sb1 I2 95.470(18) . 3_656 ?
Sb1 I2 Sb1 180.00(2) 5_656 . ?
C3 C4 C3 124.8(14) . 7 ?
C3 N1 C1 100.4(11) . . ?
C3 N1 C2 93.4(10) . . ?
C1 N1 C2 130.8(12) . . ?
N1 C3 C4 118.7(12) . . ?
C1 C1 N1 115.2(7) 7 . ?
N1 C2 C2 111.5(8) . 7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C3 N1 0(3) 7 . . . ?
C3 N1 C1 C1 -83.8(9) . . . 7 ?
C3 N1 C2 C2 87.5(7) . . . 7 ?
C1 N1 C3 C4 64.1(16) . . . . ?
C1 N1 C2 C2 -19.4(15) . . . 7 ?
C2 N1 C3 C4 -68.5(16) . . . . ?
C2 N1 C1 C1 20.0(16) . . . 7 ?

_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_1746
_database_code_depnum_ccdc_archive 'CCDC 2434550'
loop_
_audit_author_name
_audit_author_address
'Ying Wei'
;NanChang University
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cl5 Sb, C7 H16 N2'
_chemical_formula_sum            'C7 H15 Cl5 N2 Sb'
_chemical_formula_weight         426.21
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5619(2)
_cell_length_b                   11.9096(2)
_cell_length_c                   13.6606(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1392.96(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.200
_cell_measurement_theta_min      2.930
_exptl_absorpt_coefficient_mu    2.912
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0926 before and 0.0694 after correction. The Ratio of minimum to maximum transmission is 0.8966. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             828
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38687
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3291
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+2.7754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Rigid bond restraints
 C00F, N007, C009, C00A, C00C, C008, C00B, C00E, N00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00F \\sim N007 \\sim C009 \\sim C00A \\sim C00C \\sim C008 \\sim C00B \\sim
C00E \\sim N00G: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N00G) \\sim Ueq, Uanis(N007) \\sim Ueq, Uanis(C009) \\sim Ueq,
Uanis(C00A) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C008) \\sim Ueq,
Uanis(C00B) \\sim Ueq, Uanis(C00E) \\sim Ueq, Uanis(C00F) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 N007(H007), C00F(H00M)
4.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J), C00E(H00K,H00L), N00G(H00N,H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sb01 Sb 0.23153(3) 0.38330(2) 0.56762(2) 0.02692(9) Uani 1 d . . . .
Cl02 Cl 0.26860(15) 0.28406(10) 0.74868(9) 0.0409(3) Uani 1 d . . . .
Cl03 Cl 0.42778(16) 0.52014(12) 0.61822(13) 0.0493(4) Uani 1 d . . . .
Cl04 Cl 0.22618(18) 0.47628(13) 0.40277(10) 0.0504(3) Uani 1 d . . . .
Cl05 Cl 0.0076(2) 0.52331(16) 0.63242(13) 0.0568(4) Uani 1 d . . . .
Cl06 Cl 0.4522(2) 0.25437(17) 0.50427(14) 0.0642(5) Uani 1 d . . . .
N007 N 0.8960(4) 0.6141(4) 0.3127(3) 0.0353(8) Uani 1 d . . . U
H007 H 0.9972 0.6054 0.2939 0.042 Uiso 1 calc . . R .
C008 C 0.7362(7) 0.6988(5) 0.4476(4) 0.0514(12) Uani 1 d . . . U
H00A H 0.7351 0.7745 0.4738 0.062 Uiso 1 calc . . R .
H00B H 0.7098 0.6473 0.5000 0.062 Uiso 1 calc . . R .
C009 C 0.9003(6) 0.6711(5) 0.4078(4) 0.0406(11) Uani 1 d . . . U
H00C H 0.9594 0.7402 0.4014 0.049 Uiso 1 calc . . R .
H00D H 0.9542 0.6237 0.4546 0.049 Uiso 1 calc . . R .
C00A C 0.8206(7) 0.6826(6) 0.2357(5) 0.0561(15) Uani 1 d . . . U
H00E H 0.8892 0.7449 0.2201 0.067 Uiso 1 calc . . R .
H00F H 0.8109 0.6370 0.1772 0.067 Uiso 1 calc . . R .
C00B C 0.6671(8) 0.7276(6) 0.2596(5) 0.0561(15) Uani 1 d . . . U
H00G H 0.5977 0.7117 0.2052 0.067 Uiso 1 calc . . R .
H00H H 0.6762 0.8086 0.2645 0.067 Uiso 1 calc . . R .
C00C C 0.8287(7) 0.4972(5) 0.3207(5) 0.0518(14) Uani 1 d . . . U
H00I H 0.8073 0.4693 0.2554 0.062 Uiso 1 calc . . R .
H00J H 0.9065 0.4484 0.3499 0.062 Uiso 1 calc . . R .
C00E C 0.6835(8) 0.4905(5) 0.3795(6) 0.0598(16) Uani 1 d . . . U
H00K H 0.6338 0.4189 0.3661 0.072 Uiso 1 calc . . R .
H00L H 0.7120 0.4910 0.4482 0.072 Uiso 1 calc . . R .
C00F C 0.5927(9) 0.6867(7) 0.3491(7) 0.0791(18) Uani 1 d . . . U
H00M H 0.4971 0.7285 0.3640 0.095 Uiso 1 calc . . R .
N00G N 0.5741(9) 0.5755(7) 0.3637(7) 0.107(2) Uani 1 d . . . U
H00N H 0.5188 0.5521 0.3115 0.128 Uiso 1 calc . . R .
H00O H 0.5087 0.5707 0.4151 0.128 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 Cl02 2.7596(13) . ?
Sb01 Cl03 2.4407(13) . ?
Sb01 Cl04 2.5100(12) . ?
Sb01 Cl05 2.6905(19) . ?
Sb01 Cl06 2.5841(17) . ?
N007 C009 1.467(6) . ?
N007 C00A 1.479(7) . ?
N007 C00C 1.511(7) . ?
C008 C009 1.542(7) . ?
C008 C00F 1.827(12) . ?
C00A C00B 1.456(8) . ?
C00B C00F 1.462(11) . ?
C00C C00E 1.482(8) . ?
C00E N00G 1.397(10) . ?
C00F N00G 1.349(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Sb01 Cl02 87.31(5) . . ?
Cl03 Sb01 Cl04 88.40(5) . . ?
Cl03 Sb01 Cl05 89.05(5) . . ?
Cl03 Sb01 Cl06 89.32(7) . . ?
Cl04 Sb01 Cl02 174.40(5) . . ?
Cl04 Sb01 Cl05 90.50(5) . . ?
Cl04 Sb01 Cl06 88.57(6) . . ?
Cl05 Sb01 Cl02 93.01(5) . . ?
Cl06 Sb01 Cl02 87.80(5) . . ?
Cl06 Sb01 Cl05 178.15(7) . . ?
C009 N007 C00A 112.7(5) . . ?
C009 N007 C00C 111.8(5) . . ?
C00A N007 C00C 113.2(5) . . ?
C009 C008 C00F 109.7(4) . . ?
N007 C009 C008 112.8(4) . . ?
C00B C00A N007 115.9(5) . . ?
C00A C00B C00F 117.3(6) . . ?
C00E C00C N007 114.1(5) . . ?
N00G C00E C00C 116.1(6) . . ?
C00B C00F C008 107.3(6) . . ?
N00G C00F C008 92.8(8) . . ?
N00G C00F C00B 120.1(8) . . ?
C00F N00G C00E 131.0(8) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
