# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_iba
_database_code_depnum_ccdc_archive 'CCDC 2418065'
loop_
_audit_author_name
_audit_author_address
'bo zhuang'
;southeast university
China
;
_audit_update_record             
;
2025-03-08 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sb, 3(Br), 6(C4 H12 N)'
_chemical_formula_sum            'C24 H72 Br9 N6 Sb'
_chemical_formula_weight         1285.81
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.4028(5)
_cell_length_b                   20.5482(10)
_cell_length_c                   23.4304(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.013(4)
_cell_angle_gamma                90
_cell_volume                     5005.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2380
_cell_measurement_theta_min      2.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -37.00   0.50    2.00    --   20.00  54.00  90.00   68
  2  ω      3.00  64.00   0.50    2.00    --   20.00  54.00  90.00  122
  3  ω     69.00 107.00   0.50    2.00    --   20.00  54.00  90.00   76
  4  ω    -74.00 107.00   0.50    2.00    --   20.00  54.00-150.00  362
  5  ω    -70.00 -43.00   0.50    2.00    --   20.00  54.00 -90.00   54
  6  ω    -38.00  89.00   0.50    2.00    --   20.00  54.00 -90.00  254
  7  ω    -73.00 -48.00   0.50    2.00    --   20.00  54.00 169.73   50
  8  ω     -5.00  25.00   0.50    2.00    --   20.00  54.00 169.73   60
  9  ω     49.00  75.00   0.50    2.00    --   20.00  54.00 169.73   52
 10  ω    -73.00 -25.00   0.50    2.00    --   20.00  54.00  60.00   96
 11  ω     19.00  44.00   0.50    2.00    --   20.00  54.00  60.00   50
 12  ω     85.00 110.00   0.50    2.00    --   20.00  54.00  60.00   50
 13  ω    -61.00 -35.00   0.50    2.00    --   20.00  54.00 120.00   52
 14  ω    -73.00  29.00   0.50    2.00    --   20.00  54.00   0.00  204
 15  ω     72.00 105.00   0.50    2.00    --   20.00  54.00   0.00   66
 16  ω    -67.00 -40.00   0.50    2.00    --   20.00  54.00  30.00   54
 17  ω      7.00  32.00   0.50    2.00    --   20.00  54.00  30.00   50
 18  ω     62.00  87.00   0.50    2.00    --   20.00  54.00  30.00   50
 19  ω    -68.00 -42.00   0.50    2.00    --   20.00  54.00 -60.00   52
 20  ω    -63.00 -37.00   0.50    2.00    --   20.00  54.00 150.00   52
 21  ω     -4.00  45.00   0.50    2.00    --   20.00  54.00 -30.00   98
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0668054000
_diffrn_orient_matrix_UB_12      0.0048260000
_diffrn_orient_matrix_UB_13      0.0054844000
_diffrn_orient_matrix_UB_21      0.0136737000
_diffrn_orient_matrix_UB_22      -0.0266637000
_diffrn_orient_matrix_UB_23      -0.0180338000
_diffrn_orient_matrix_UB_31      0.0019879000
_diffrn_orient_matrix_UB_32      0.0213894000
_diffrn_orient_matrix_UB_33      -0.0237125000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3027
_reflns_number_total             5119
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.1224
_refine_ls_restrained_S_all      1.192
_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)+(0.0546P)²+83.5545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-C10 = C10-C12B = C12A-C10 = C10-C11B
 1.5 with sigma of 0.01
 C7B-C6 = C8B-C6 = C8A-C6 = C7A-C6 = C6-C5A = C5B-C6 = N2-C5A
 1.5 with sigma of 0.01
 C3A-C2 = C3B-C2 = C4A-C2 = C4B-C2 = C1B-C2 = C1A-C2 = N1-C1B
 1.5 with sigma of 0.01
 N3-C9A = N3-C9B = C10-C9A = C10-C9B
 1.5 with sigma of 0.01
 C12B-C11B
 2.2 with sigma of 0.02
 C4A-C3A
 2.2 with sigma of 0.02
 C12B-C9B
 2.2 with sigma of 0.02
 C8A-C7A = C7B-C8B
 2.2 with sigma of 0.04
 C3B-C4B
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C10, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C2 \\sim C3A \\sim C3B \\sim C4A \\sim C4B \\sim N1: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C9A \\sim C9B \\sim C10 \\sim C11A \\sim C11B \\sim C12A \\sim C12B \\sim N3:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C5A \\sim C5B \\sim C6 \\sim C7A \\sim C7B \\sim C8A \\sim C8B \\sim N2: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C1B) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H2B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(H1BF)=Sof(H1BG)=Sof(H1BH)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(C9B)=Sof(H9BA)=
 Sof(H9BB)=Sof(H10A)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H3BG)=Sof(H3BH)=Sof(H3BI)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(H1AC)=Sof(H1AD)=Sof(H1AE)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H10)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(H3AD)=Sof(H3AE)=Sof(H3AF)=FVAR(1)
6.a Riding coordinates:
 N2(H2AA,H2AB,H2AC), N2(H2BD,H2BE,H2BF), C11A(H11A,H11B,H11C), C12B(H12D,H12E,
 H12F)
6.b Ternary CH refined with riding coordinates:
 C2(H2B), C2(H2A), C6(H6B), C6(H6A), C10(H10A), C10(H10)
6.c Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C9A(H9AA,
 H9AB), C9B(H9BA,H9BB)
6.d Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,
 H4BC), N1(H1BF,H1BG,H1BH), N1(H1AC,H1AD,H1AE), C7A(H7AA,H7AB,H7AC), C7B(H7BA,
 H7BB,H7BC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C11B(H11D,H11E,H11F),
 C12A(H12A,H12B,H12C), N3(H3BG,H3BH,H3BI), N3(H3AD,H3AE,H3AF)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br -0.34644(15) 0.64776(7) 0.31473(7) 0.0685(5) Uani 1 1 d . . . . .
Br2 Br -0.47893(15) 0.81921(8) 0.26400(7) 0.0696(5) Uani 1 1 d . . . . .
Br3 Br -0.14448(15) 0.80724(8) 0.34996(7) 0.0717(5) Uani 1 1 d . . . . .
Sb1 Sb -0.250000 0.750000 0.250000 0.0527(4) Uani 1 2 d S . P . .
Br4 Br 0.25706(16) 0.71845(10) 0.36396(8) 0.0928(7) Uani 1 1 d . . . . .
Br5 Br -0.250000 0.67754(14) 0.500000 0.0838(8) Uani 1 2 d S T P . .
C1A C -0.187(4) 0.3755(13) 0.1905(19) 0.124(7) Uani 0.500(11) 1 d D U P A 1
H1AA H -0.276863 0.364873 0.182726 0.149 Uiso 0.500(11) 1 calc R U P A 1
H1AB H -0.142467 0.368286 0.155393 0.149 Uiso 0.500(11) 1 calc R U P A 1
C1B C -0.183(4) 0.3951(10) 0.2484(13) 0.123(7) Uani 0.500(11) 1 d D U P A 2
H1BA H -0.270616 0.391044 0.260503 0.148 Uiso 0.500(11) 1 calc R U P A 2
H1BB H -0.131176 0.409903 0.281222 0.148 Uiso 0.500(11) 1 calc R U P A 2
C2 C -0.180(3) 0.4465(12) 0.2037(10) 0.156(7) Uani 1 1 d D U . . .
H2B H -0.242869 0.479102 0.214590 0.187 Uiso 0.500(11) 1 calc R U P A 2
H2A H -0.087532 0.456624 0.206269 0.187 Uiso 0.500(11) 1 calc R U P A 1
C3A C -0.228(5) 0.458(2) 0.2625(11) 0.179(14) Uani 0.500(11) 1 d D U P A 1
H3AA H -0.286130 0.424333 0.272258 0.269 Uiso 0.500(11) 1 calc R U P A 1
H3AB H -0.271493 0.499524 0.263199 0.269 Uiso 0.500(11) 1 calc R U P A 1
H3AC H -0.156335 0.459028 0.289581 0.269 Uiso 0.500(11) 1 calc R U P A 1
C3B C -0.217(5) 0.428(3) 0.1437(14) 0.176(13) Uani 0.500(11) 1 d D U P A 2
H3BA H -0.301064 0.408688 0.142622 0.264 Uiso 0.500(11) 1 calc R U P A 2
H3BB H -0.156018 0.396287 0.130176 0.264 Uiso 0.500(11) 1 calc R U P A 2
H3BC H -0.216251 0.465372 0.119671 0.264 Uiso 0.500(11) 1 calc R U P A 2
C4A C -0.243(5) 0.506(2) 0.1792(19) 0.182(13) Uani 0.500(11) 1 d D U P A 1
H4AA H -0.334826 0.501531 0.180084 0.273 Uiso 0.500(11) 1 calc R U P A 1
H4AB H -0.218214 0.512125 0.140514 0.273 Uiso 0.500(11) 1 calc R U P A 1
H4AC H -0.216941 0.543538 0.201504 0.273 Uiso 0.500(11) 1 calc R U P A 1
C4B C -0.063(4) 0.484(3) 0.187(2) 0.212(16) Uani 0.500(11) 1 d D U P A 2
H4BA H -0.086484 0.528599 0.180570 0.318 Uiso 0.500(11) 1 calc R U P A 2
H4BB H -0.029311 0.465669 0.153404 0.318 Uiso 0.500(11) 1 calc R U P A 2
H4BC H 0.000835 0.481820 0.217882 0.318 Uiso 0.500(11) 1 calc R U P A 2
N1 N -0.1366(13) 0.3291(6) 0.2325(6) 0.090(4) Uani 1 1 d D U . . .
H1BF H -0.199120 0.307976 0.213361 0.108 Uiso 0.500(11) 1 calc R U P A 2
H1BG H -0.114493 0.306946 0.264045 0.108 Uiso 0.500(11) 1 calc R U P A 2
H1BH H -0.068660 0.332827 0.210733 0.108 Uiso 0.500(11) 1 calc R U P A 2
H1AC H -0.145386 0.288861 0.218804 0.108 Uiso 0.500(11) 1 calc R U P A 1
H1AD H -0.179850 0.332675 0.264497 0.108 Uiso 0.500(11) 1 calc R U P A 1
H1AE H -0.053708 0.337251 0.240031 0.108 Uiso 0.500(11) 1 calc R U P A 1
C5A C -0.039(4) 0.5854(9) 0.3743(18) 0.129(7) Uani 0.500(11) 1 d D U P A 1
H5AA H -0.125844 0.569126 0.377958 0.155 Uiso 0.500(11) 1 calc R U P A 1
H5AB H -0.019947 0.582622 0.334195 0.155 Uiso 0.500(11) 1 calc R U P A 1
C5B C -0.016(5) 0.6000(17) 0.422(2) 0.131(7) Uani 0.500(11) 1 d D U P A 2
H5BA H -0.099027 0.586450 0.436163 0.158 Uiso 0.500(11) 1 calc R U P A 2
H5BB H 0.032822 0.615239 0.455832 0.158 Uiso 0.500(11) 1 calc R U P A 2
C6 C 0.048(3) 0.5388(12) 0.4052(12) 0.166(7) Uani 1 1 d D U . . .
H6B H 0.141958 0.543636 0.409538 0.200 Uiso 0.500(11) 1 calc R U P A 2
H6A H -0.019171 0.521055 0.428802 0.200 Uiso 0.500(11) 1 calc R U P A 1
C7A C 0.144(5) 0.487(2) 0.422(2) 0.176(15) Uani 0.500(11) 1 d D U P A 1
H7AA H 0.220929 0.493332 0.400838 0.264 Uiso 0.500(11) 1 calc R U P A 1
H7AB H 0.108260 0.445101 0.412798 0.264 Uiso 0.500(11) 1 calc R U P A 1
H7AC H 0.164212 0.489805 0.461871 0.264 Uiso 0.500(11) 1 calc R U P A 1
C7B C 0.010(5) 0.4700(16) 0.419(2) 0.175(15) Uani 0.500(11) 1 d D U P A 2
H7BA H 0.032820 0.460735 0.458032 0.263 Uiso 0.500(11) 1 calc R U P A 2
H7BB H 0.054988 0.440486 0.394624 0.263 Uiso 0.500(11) 1 calc R U P A 2
H7BC H -0.080636 0.464985 0.412348 0.263 Uiso 0.500(11) 1 calc R U P A 2
C8A C 0.105(5) 0.582(2) 0.4518(19) 0.185(15) Uani 0.500(11) 1 d D U P A 1
H8AA H 0.083384 0.626171 0.443657 0.278 Uiso 0.500(11) 1 calc R U P A 1
H8AB H 0.196369 0.576565 0.453832 0.278 Uiso 0.500(11) 1 calc R U P A 1
H8AC H 0.069788 0.569325 0.487659 0.278 Uiso 0.500(11) 1 calc R U P A 1
C8B C 0.011(5) 0.526(2) 0.3436(12) 0.177(14) Uani 0.500(11) 1 d D U P A 2
H8BA H -0.064521 0.499491 0.341407 0.265 Uiso 0.500(11) 1 calc R U P A 2
H8BB H 0.080071 0.504895 0.325277 0.265 Uiso 0.500(11) 1 calc R U P A 2
H8BC H -0.007051 0.567156 0.324841 0.265 Uiso 0.500(11) 1 calc R U P A 2
N2 N -0.0419(13) 0.6563(6) 0.3892(6) 0.086(4) Uani 1 1 d D U . . .
H2AA H -0.022143 0.661720 0.426108 0.103 Uiso 0.500(11) 1 d R U P A 1
H2AB H -0.119903 0.672440 0.381258 0.103 Uiso 0.500(11) 1 d R U P A 1
H2AC H 0.015497 0.676930 0.368468 0.103 Uiso 0.500(11) 1 d R U P A 1
H2BD H -0.117333 0.673410 0.397868 0.103 Uiso 0.500(11) 1 d R U P A 2
H2BE H -0.044033 0.644890 0.352488 0.103 Uiso 0.500(11) 1 d R U P A 2
H2BF H 0.020017 0.685530 0.395558 0.103 Uiso 0.500(11) 1 d R U P A 2
C9A C 0.037(3) 0.800(2) 0.5535(18) 0.145(8) Uani 0.500(11) 1 d D U P A 1
H9AA H 0.097296 0.824294 0.577845 0.174 Uiso 0.500(11) 1 calc R U P A 1
H9AB H 0.085875 0.769471 0.531205 0.174 Uiso 0.500(11) 1 calc R U P A 1
C9B C -0.055(5) 0.8350(9) 0.5767(12) 0.135(8) Uani 0.500(11) 1 d D U P A 2
H9BA H -0.136001 0.854020 0.586943 0.162 Uiso 0.500(11) 1 calc R U P A 2
H9BB H 0.013449 0.856158 0.599140 0.162 Uiso 0.500(11) 1 calc R U P A 2
C10 C -0.034(3) 0.8455(14) 0.5146(10) 0.168(7) Uani 1 1 d D U . . .
H10A H -0.110803 0.850158 0.489292 0.201 Uiso 0.500(11) 1 calc R U P A 2
H10 H -0.103462 0.822420 0.493516 0.201 Uiso 0.500(11) 1 calc R U P A 1
C11A C 0.019(6) 0.899(2) 0.479(2) 0.182(14) Uani 0.500(11) 1 d D U P A 1
H11A H 0.101579 0.911023 0.494412 0.274 Uiso 0.500(11) 1 d R U P A 1
H11B H -0.036901 0.936033 0.477422 0.274 Uiso 0.500(11) 1 d R U P A 1
H11C H 0.028129 0.882543 0.440442 0.274 Uiso 0.500(11) 1 d R U P A 1
C11B C 0.074(4) 0.8038(19) 0.494(2) 0.161(13) Uani 0.500(11) 1 d D U P A 2
H11D H 0.151190 0.813789 0.515723 0.242 Uiso 0.500(11) 1 calc R U P A 2
H11E H 0.086045 0.812305 0.454380 0.242 Uiso 0.500(11) 1 calc R U P A 2
H11F H 0.052454 0.758746 0.499113 0.242 Uiso 0.500(11) 1 calc R U P A 2
C12A C -0.089(6) 0.899(2) 0.550(2) 0.195(13) Uani 0.500(11) 1 d D U P A 1
H12A H -0.169003 0.884668 0.565351 0.292 Uiso 0.500(11) 1 calc R U P A 1
H12B H -0.103162 0.936884 0.527312 0.292 Uiso 0.500(11) 1 calc R U P A 1
H12C H -0.029452 0.908856 0.581403 0.292 Uiso 0.500(11) 1 calc R U P A 1
C12B C 0.050(5) 0.9041(17) 0.523(2) 0.197(14) Uani 0.500(11) 1 d D U P A 2
H12D H 0.097493 0.900150 0.559032 0.296 Uiso 0.500(11) 1 d R U P A 2
H12E H -0.002767 0.942240 0.523823 0.296 Uiso 0.500(11) 1 d R U P A 2
H12F H 0.109413 0.907520 0.492833 0.296 Uiso 0.500(11) 1 d R U P A 2
N3 N -0.0550(14) 0.7636(7) 0.5895(6) 0.097(4) Uani 1 1 d D U . . .
H3BG H -0.073808 0.741506 0.557661 0.116 Uiso 0.500(11) 1 calc R U P A 2
H3BH H -0.113596 0.755156 0.615287 0.116 Uiso 0.500(11) 1 calc R U P A 2
H3BI H 0.022357 0.751706 0.603284 0.116 Uiso 0.500(11) 1 calc R U P A 2
H3AD H -0.109816 0.741267 0.567079 0.116 Uiso 0.500(11) 1 calc R U P A 1
H3AE H -0.098289 0.791672 0.610472 0.116 Uiso 0.500(11) 1 calc R U P A 1
H3AF H -0.011434 0.736255 0.612461 0.116 Uiso 0.500(11) 1 calc R U P 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
Br1 Sb1 2.7978(15) . ?
Br2 Sb1 2.8030(15) . ?
Br3 Sb1 2.8095(16) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2 1.492(10) . ?
C1A N1 1.46(4) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2 1.489(10) . ?
C1B N1 1.491(10) . ?
C2 H2B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 C3A 1.503(10) . ?
C2 C3B 1.497(10) . ?
C2 C4A 1.500(10) . ?
C2 C4B 1.496(10) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
N1 H1BF 0.8900 . ?
N1 H1BG 0.8900 . ?
N1 H1BH 0.8900 . ?
N1 H1AC 0.8900 . ?
N1 H1AD 0.8900 . ?
N1 H1AE 0.8900 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6 1.491(10) . ?
C5A N2 1.497(10) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6 1.489(10) . ?
C5B N2 1.42(4) . ?
C6 H6B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 C7A 1.495(10) . ?
C6 C7B 1.503(10) . ?
C6 C8A 1.505(10) . ?
C6 C8B 1.502(10) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
N2 H2AA 0.8898 . ?
N2 H2AB 0.8899 . ?
N2 H2AC 0.8900 . ?
N2 H2BD 0.8900 . ?
N2 H2BE 0.8901 . ?
N2 H2BF 0.8899 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10 1.486(10) . ?
C9A N3 1.500(10) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10 1.495(10) . ?
C9B N3 1.497(10) . ?
C10 H10A 0.9800 . ?
C10 H10 0.9800 . ?
C10 C11A 1.500(10) . ?
C10 C11B 1.503(10) . ?
C10 C12A 1.504(10) . ?
C10 C12B 1.501(10) . ?
C11A H11A 0.9599 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9602 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9598 . ?
C12B H12F 0.9599 . ?
N3 H3BG 0.8900 . ?
N3 H3BH 0.8900 . ?
N3 H3BI 0.8900 . ?
N3 H3AD 0.8900 . ?
N3 H3AE 0.8900 . ?
N3 H3AF 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 Sb1 Br1 180.0 . 7_465 ?
Br1 Sb1 Br2 90.27(5) 7_465 . ?
Br1 Sb1 Br2 89.73(5) 7_465 7_465 ?
Br1 Sb1 Br2 89.73(5) . . ?
Br1 Sb1 Br2 90.27(5) . 7_465 ?
Br1 Sb1 Br3 89.97(5) . . ?
Br1 Sb1 Br3 89.97(5) 7_465 7_465 ?
Br1 Sb1 Br3 90.03(5) 7_465 . ?
Br1 Sb1 Br3 90.03(5) . 7_465 ?
Br2 Sb1 Br2 180.0 . 7_465 ?
Br2 Sb1 Br3 89.93(5) 7_465 7_465 ?
Br2 Sb1 Br3 90.07(5) 7_465 . ?
Br2 Sb1 Br3 90.07(5) . 7_465 ?
Br2 Sb1 Br3 89.93(5) . . ?
Br3 Sb1 Br3 180.0 . 7_465 ?
H1AA C1A H1AB 107.0 . . ?
C2 C1A H1AA 107.6 . . ?
C2 C1A H1AB 107.6 . . ?
N1 C1A H1AA 107.6 . . ?
N1 C1A H1AB 107.6 . . ?
N1 C1A C2 119(3) . . ?
H1BA C1B H1BB 107.3 . . ?
C2 C1B H1BA 108.0 . . ?
C2 C1B H1BB 108.0 . . ?
C2 C1B N1 117(2) . . ?
N1 C1B H1BA 108.0 . . ?
N1 C1B H1BB 108.0 . . ?
C1A C2 H2A 105.4 . . ?
C1A C2 C3A 109(3) . . ?
C1A C2 C4A 135(4) . . ?
C1B C2 H2B 105.7 . . ?
C1B C2 C3B 118(3) . . ?
C1B C2 C4B 126(4) . . ?
C3A C2 H2A 105.4 . . ?
C3B C2 H2B 105.7 . . ?
C4A C2 H2A 105.4 . . ?
C4A C2 C3A 93.4(12) . . ?
C4B C2 H2B 105.7 . . ?
C4B C2 C3B 94.5(12) . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C3B H3BA 109.5 . . ?
C2 C3B H3BB 109.5 . . ?
C2 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C4B H4BA 109.5 . . ?
C2 C4B H4BB 109.5 . . ?
C2 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C1A N1 H1AC 109.5 . . ?
C1A N1 H1AD 109.5 . . ?
C1A N1 H1AE 109.5 . . ?
C1B N1 H1BF 109.5 . . ?
C1B N1 H1BG 109.5 . . ?
C1B N1 H1BH 109.5 . . ?
H1BF N1 H1BG 109.5 . . ?
H1BF N1 H1BH 109.5 . . ?
H1BG N1 H1BH 109.5 . . ?
H1AC N1 H1AD 109.5 . . ?
H1AC N1 H1AE 109.5 . . ?
H1AD N1 H1AE 109.5 . . ?
H5AA C5A H5AB 106.7 . . ?
C6 C5A H5AA 106.8 . . ?
C6 C5A H5AB 106.8 . . ?
C6 C5A N2 122(2) . . ?
N2 C5A H5AA 106.8 . . ?
N2 C5A H5AB 106.8 . . ?
H5BA C5B H5BB 106.0 . . ?
C6 C5B H5BA 105.3 . . ?
C6 C5B H5BB 105.3 . . ?
N2 C5B H5BA 105.3 . . ?
N2 C5B H5BB 105.3 . . ?
N2 C5B C6 128(3) . . ?
C5A C6 H6A 94.3 . . ?
C5A C6 C7A 166(3) . . ?
C5A C6 C8A 101(3) . . ?
C5B C6 H6B 110.0 . . ?
C5B C6 C7B 128(4) . . ?
C5B C6 C8B 107(3) . . ?
C7A C6 H6A 94.3 . . ?
C7A C6 C8A 89.4(19) . . ?
C7B C6 H6B 110.0 . . ?
C8A C6 H6A 94.3 . . ?
C8B C6 H6B 110.0 . . ?
C8B C6 C7B 89.1(19) . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C7B H7BA 109.5 . . ?
C6 C7B H7BB 109.5 . . ?
C6 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C8B H8BA 109.5 . . ?
C6 C8B H8BB 109.5 . . ?
C6 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C5A N2 H2AA 110.0 . . ?
C5A N2 H2AB 109.9 . . ?
C5A N2 H2AC 108.5 . . ?
C5B N2 H2BD 110.3 . . ?
C5B N2 H2BE 108.4 . . ?
C5B N2 H2BF 109.7 . . ?
H2AA N2 H2AB 109.5 . . ?
H2AA N2 H2AC 109.5 . . ?
H2AB N2 H2AC 109.5 . . ?
H2BD N2 H2BE 109.5 . . ?
H2BD N2 H2BF 109.5 . . ?
H2BE N2 H2BF 109.5 . . ?
H9AA C9A H9AB 108.2 . . ?
C10 C9A H9AA 109.6 . . ?
C10 C9A H9AB 109.6 . . ?
C10 C9A N3 110(2) . . ?
N3 C9A H9AA 109.6 . . ?
N3 C9A H9AB 109.6 . . ?
H9BA C9B H9BB 108.2 . . ?
C10 C9B H9BA 109.7 . . ?
C10 C9B H9BB 109.7 . . ?
C10 C9B N3 110(2) . . ?
N3 C9B H9BA 109.7 . . ?
N3 C9B H9BB 109.7 . . ?
C9A C10 H10 110.3 . . ?
C9A C10 C11A 128(3) . . ?
C9A C10 C12A 108(4) . . ?
C9B C10 H10A 117.6 . . ?
C9B C10 C11B 111(3) . . ?
C9B C10 C12B 94.9(12) . . ?
C11A C10 H10 110.3 . . ?
C11A C10 C12A 86(3) . . ?
C11B C10 H10A 117.6 . . ?
C12A C10 H10 110.3 . . ?
C12B C10 H10A 117.6 . . ?
C12B C10 C11B 93.4(12) . . ?
C10 C11A H11A 108.4 . . ?
C10 C11A H11B 111.3 . . ?
C10 C11A H11C 108.7 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C12B H12D 109.3 . . ?
C10 C12B H12E 108.8 . . ?
C10 C12B H12F 110.3 . . ?
H12D C12B H12E 109.4 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9A N3 H3AD 109.5 . . ?
C9A N3 H3AE 109.5 . . ?
C9A N3 H3AF 109.5 . . ?
C9B N3 H3BG 109.5 . . ?
C9B N3 H3BH 109.5 . . ?
C9B N3 H3BI 109.5 . . ?
H3BG N3 H3BH 109.5 . . ?
H3BG N3 H3BI 109.5 . . ?
H3BH N3 H3BI 109.5 . . ?
H3AD N3 H3AE 109.5 . . ?
H3AD N3 H3AF 109.5 . . ?
H3AE N3 H3AF 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1A H1AA Br2 0.97 3.02 3.85(4) 144.2 4_345 yes
C1B H1BA Br2 0.97 3.03 3.85(5) 143.1 4_345 yes
N1 H1BF Br4 0.89 2.64 3.413(14) 146.3 4_445 yes
N1 H1BG Br2 0.89 2.95 3.526(13) 123.9 6_665 yes
N1 H1BH Br3 0.89 2.73 3.590(14) 163.6 4_445 yes
N1 H1AD Br4 0.89 2.66 3.449(14) 148.4 6_565 yes
N1 H1AE Br1 0.89 2.75 3.555(14) 151.7 6_665 yes
C5A H5AA Br1 0.97 3.14 3.67(3) 116.7 . yes
C5A H5AB Br2 0.97 3.06 3.80(4) 134.0 7_465 yes
C5B H5BA Br5 0.97 2.89 3.47(3) 119.3 . yes
N2 H2AB Br1 0.89 2.83 3.566(13) 141.7 . yes
N2 H2AB Br3 0.89 2.87 3.396(13) 119.0 . yes
N2 H2AC Br4 0.89 2.66 3.433(14) 145.9 . yes
N2 H2BD Br5 0.89 2.81 3.466(14) 132.2 . yes
N2 H2BE Br2 0.89 2.85 3.638(14) 149.1 7_465 yes
C9B H9BA Br3 0.97 2.93 3.67(4) 134.1 2_456 yes
N3 H3BH Br1 0.89 2.79 3.451(13) 132.3 2_456 yes
N3 H3BH Br3 0.89 2.88 3.592(14) 138.3 2_456 yes
N3 H3BI Br4 0.89 2.49 3.378(15) 176.7 2_556 yes
N3 H3AD Br5 0.89 2.48 3.368(16) 176.0 . yes
N3 H3AE Br2 0.89 3.07 3.622(15) 121.8 2_456 yes

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 C1A C2 C3A -48(5) . . . . ?
N1 C1A C2 C4A -164(4) . . . . ?
N1 C1B C2 C3B 39(5) . . . . ?
N1 C1B C2 C4B -80(5) . . . . ?
N2 C5A C6 C7A -131(13) . . . . ?
N2 C5A C6 C8A 6(5) . . . . ?
N2 C5B C6 C7B -138(5) . . . . ?
N2 C5B C6 C8B -35(6) . . . . ?
N3 C9A C10 C11A 169(3) . . . . ?
N3 C9A C10 C12A 69(5) . . . . ?
N3 C9B C10 C11B -46(4) . . . . ?
N3 C9B C10 C12B -142(4) . . . . ?

_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 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.784
####################################################################### 
# 
# 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_iba_340k
_database_code_depnum_ccdc_archive 'CCDC 2418068'
loop_
_audit_author_name
_audit_author_address
'bo zhuang'
;southeast university
China
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2025-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Sb, C8 H24 N2'
_chemical_formula_sum            'C8 H24 Br5 N2 Sb'
_chemical_formula_weight         669.59
_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           64
_space_group_name_H-M_alt        'C m c a'
_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                   7.977(4)
_cell_length_b                   25.153(15)
_cell_length_c                   20.366(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4086(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    11.114
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.6833.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.12
_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  0.1416
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      340.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1273
_reflns_number_total             1946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0451
_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)+(0.0645P)²+19.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C7-C6 = C6-C5
 1.53 with sigma of 0.02
 C2-C1 = C4-C2 = C3-C2 = C6_$2-C5_$1 = C7-C6 = C8-C6
 1.54 with sigma of 0.01
 C3-C2
 1.53 with sigma of 0.02
 C7-C6 = C6-C8
 1.53 with sigma of 0.02
 N1-C1 = N2-C5
 1.5 with sigma of 0.01
 C7-C5
 2.504 with sigma of 0.04
 C1-C4
 2.515 with sigma of 0.04
 C4-C3
 2.515 with sigma of 0.04
 N2-C6_$3 = N1-C2
 2.483 with sigma of 0.01
 C1-C3
 2.515 with sigma of 0.04
 N2-C6_$3
 2.483 with sigma of 0.04
 C8-C5
 2.515 with sigma of 0.04
 C5-C7_$3
 2.515 with sigma of 0.04
 C7-C8
 2.515 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C4 \\sim C1 \\sim N1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C6 \\sim N2 \\sim C5 \\sim C7 \\sim C8: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) C2(0.5) H2(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
4.a Riding coordinates:
 C4(H4A,H4B,H4C)
4.b Ternary CH refined with riding coordinates:
 C6(H6), C2(H2)
4.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B)
4.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), N1(H1C,H1D,H1E), C3(H3A,
 H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.66676(4) 0.36021(4) 0.0779(3) Uani 1 2 d S T P . .
Br1 Br 0.74384(12) 0.65047(5) 0.44745(5) 0.1018(4) Uani 1 1 d . . . . .
Br2 Br 0.500000 0.77180(7) 0.39938(9) 0.1156(6) Uani 1 2 d S T P . .
Br3 Br 0.250000 0.67829(9) 0.250000 0.1423(8) Uani 1 2 d S T P . .
Br4 Br 0.500000 0.55749(7) 0.33260(8) 0.1196(6) Uani 1 2 d S T P . .
N2 N 0.500000 1.0736(6) 0.3319(7) 0.170(5) Uani 1 2 d DS TU P C .
H2A H 0.545174 1.104561 0.343582 0.204 Uiso 0.5 1 calc R U P A -1
H2B H 0.395139 1.078872 0.318426 0.204 Uiso 0.5 1 calc R U P A -1
H2C H 0.559687 1.059429 0.299386 0.204 Uiso 0.5 1 calc R U P A -1
C5 C 0.500000 1.0369(7) 0.3890(8) 0.209(6) Uani 1 2 d DS TU P . .
H5A H 0.397874 1.042226 0.414060 0.251 Uiso 0.5 1 calc R U P B -1
H5B H 0.593924 1.045582 0.417347 0.251 Uiso 0.5 1 calc R U P B -1
C6 C 0.512(4) 0.9789(6) 0.3691(11) 0.214(6) Uani 0.5 1 d D U P C -1
H6 H 0.628780 0.967466 0.363833 0.257 Uiso 0.5 1 calc R U P C -1
C7 C 0.421(4) 0.9465(10) 0.4224(13) 0.220(8) Uani 0.5 1 d D U P C -1
H7A H 0.466985 0.955014 0.464665 0.330 Uiso 0.5 1 calc R U P C -1
H7B H 0.435313 0.909217 0.413950 0.330 Uiso 0.5 1 calc R U P C -1
H7C H 0.303635 0.955040 0.421864 0.330 Uiso 0.5 1 calc R U P C -1
C8 C 0.405(4) 0.9645(12) 0.3088(12) 0.226(8) Uani 0.5 1 d D U P C -1
H8A H 0.323117 0.938346 0.320939 0.338 Uiso 0.5 1 calc R U P C -1
H8B H 0.476140 0.950333 0.274962 0.338 Uiso 0.5 1 calc R U P C -1
H8C H 0.349569 0.995762 0.292842 0.338 Uiso 0.5 1 calc R U P C -1
C1 C 0.000000 0.7778(8) 0.3663(8) 0.195(7) Uani 1 2 d DS TU P . .
H1A H -0.111971 0.771826 0.349257 0.234 Uiso 0.5 1 calc R U P D -1
H1B H 0.074744 0.752422 0.345561 0.234 Uiso 0.5 1 calc R U P D -1
N1 N 0.000000 0.7689(7) 0.4375(8) 0.191(7) Uani 1 2 d DS TU P F .
H1C H -0.054397 0.738863 0.446567 0.230 Uiso 0.5 1 calc R U P E -1
H1D H -0.050777 0.795958 0.457442 0.230 Uiso 0.5 1 calc R U P E -1
H1E H 0.105174 0.766428 0.451818 0.230 Uiso 0.5 1 calc R U P E -1
C2 C 0.056(4) 0.8345(9) 0.3491(10) 0.188(7) Uani 0.5 1 d D U P F -1
H2 H 0.165253 0.840009 0.370234 0.226 Uiso 0.5 1 calc R U P F -1
C3 C -0.058(4) 0.8795(11) 0.3716(12) 0.181(10) Uani 0.5 1 d D U P F -1
H3A H -0.167103 0.875053 0.352572 0.272 Uiso 0.5 1 calc R U P F -1
H3B H -0.011656 0.912947 0.357881 0.272 Uiso 0.5 1 calc R U P F -1
H3C H -0.066916 0.878910 0.418622 0.272 Uiso 0.5 1 calc R U P F -1
C4 C 0.087(4) 0.8352(12) 0.2752(10) 0.208(11) Uani 0.5 1 d D U P F -1
H4A H 0.200080 0.824259 0.266604 0.312 Uiso 0.5 1 d R U P F -1
H4B H 0.070180 0.870589 0.258754 0.312 Uiso 0.5 1 d R U P F -1
H4C H 0.010670 0.811339 0.253684 0.312 Uiso 0.5 1 d R U P F -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
Sb1 Br1 2.6661(14) . ?
Sb1 Br1 2.6661(14) 12_655 ?
Sb1 Br2 2.760(2) . ?
Sb1 Br3 3.0164(12) . ?
Sb1 Br3 3.0164(12) 14_556 ?
Sb1 Br4 2.805(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C5 1.486(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(9) 12_655 ?
C5 C6 1.519(9) . ?
C6 H6 0.9800 . ?
C6 C7 1.540(8) . ?
C6 C8 1.538(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.468(9) . ?
C1 C2 1.536(10) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
C2 H2 0.9800 . ?
C2 C3 1.525(9) . ?
C2 C4 1.525(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9599 . ?
C4 H4C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Sb1 Br1 93.70(7) . 12_655 ?
Br1 Sb1 Br2 87.39(4) . . ?
Br1 Sb1 Br2 87.39(4) 12_655 . ?
Br1 Sb1 Br3 173.21(4) . . ?
Br1 Sb1 Br3 91.63(5) . 14_556 ?
Br1 Sb1 Br3 91.63(5) 12_655 . ?
Br1 Sb1 Br3 173.21(4) 12_655 14_556 ?
Br1 Sb1 Br4 89.03(4) 12_655 . ?
Br1 Sb1 Br4 89.03(4) . . ?
Br2 Sb1 Br3 97.07(5) . . ?
Br2 Sb1 Br3 97.07(5) . 14_556 ?
Br2 Sb1 Br4 174.76(6) . . ?
Br3 Sb1 Br3 82.77(4) . 14_556 ?
Br4 Sb1 Br3 86.85(5) . . ?
Br4 Sb1 Br3 86.85(5) . 14_556 ?
Sb1 Br3 Sb1 168.97(9) 14_456 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N2 C5 C6 112.8(9) . . ?
N2 C5 C6 112.8(9) . 12_655 ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 102.7 12_655 . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C6 C5 H5B 115.1 12_655 . ?
C6 C5 C6 7(3) 12_655 . ?
C5 C6 H6 111.8 . . ?
C5 C6 C7 106.8(15) . . ?
C5 C6 C8 113.9(17) . . ?
C7 C6 H6 111.8 . . ?
C8 C6 H6 111.8 . . ?
C8 C6 C7 100.2(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.6(9) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 C2 H2 106.9 . . ?
C3 C2 C1 116.5(17) . . ?
C3 C2 H2 106.9 . . ?
C4 C2 C1 106.5(17) . . ?
C4 C2 H2 106.9 . . ?
C4 C2 C3 112.6(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.0 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
N2 C5 C6 C7 -150.6(16) . . . . ?
N2 C5 C6 C8 -41(2) . . . . ?
C6 C5 C6 C7 -59.1(19) 12_655 . . . ?
C6 C5 C6 C8 50.5(19) 12_655 . . . ?
N1 C1 C2 C3 -65(2) . . . . ?
N1 C1 C2 C4 168.3(17) . . . . ?

_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_iba_340k_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2418067'
loop_
_audit_author_name
_audit_author_address
'bo zhuang'
;southeast university
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Sb, C8 H24 N2'
_chemical_formula_sum            'C8 H24 Br5 N2 Sb'
_chemical_formula_weight         669.59
_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           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                   7.977(4)
_cell_length_b                   25.153(15)
_cell_length_c                   20.366(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4086(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    11.114
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.6833.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.12
_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  0.1416
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      340.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1273
_reflns_number_total             1946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.787
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0451
_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)+(0.0645P)²+19.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C6 = C6-C5
 1.53 with sigma of 0.02
 C2-C1 = C4-C2 = C3-C2 = C6_$2-C5_$1 = C7-C6 = C8-C6
 1.54 with sigma of 0.01
 C3-C2
 1.53 with sigma of 0.02
 C7-C6 = C6-C8
 1.53 with sigma of 0.02
 N1-C1 = N2-C5
 1.5 with sigma of 0.01
 C7-C5
 2.504 with sigma of 0.04
 C1-C4
 2.515 with sigma of 0.04
 C4-C3
 2.515 with sigma of 0.04
 N2-C6_$3 = N1-C2
 2.483 with sigma of 0.01
 C1-C3
 2.515 with sigma of 0.04
 N2-C6_$3
 2.483 with sigma of 0.04
 C8-C5
 2.515 with sigma of 0.04
 C5-C7_$3
 2.515 with sigma of 0.04
 C7-C8
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C4 \\sim C1 \\sim N1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C6 \\sim N2 \\sim C5 \\sim C7 \\sim C8: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) C2(0.5) H2(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Riding coordinates:
 C4(H4A,H4B,H4C)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C2(H2)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B)
5.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), N1(H1C,H1D,H1E), C3(H3A,
 H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.66676(4) 0.36021(4) 0.0779(3) Uani 1 2 d S T P . .
Br1 Br 0.74384(12) 0.65047(5) 0.44745(5) 0.1018(4) Uani 1 1 d . . . . .
Br2 Br 0.500000 0.77180(7) 0.39938(9) 0.1156(6) Uani 1 2 d S T P . .
Br3 Br 0.250000 0.67829(9) 0.250000 0.1423(8) Uani 1 2 d S T P . .
Br4 Br 0.500000 0.55749(7) 0.33260(8) 0.1196(6) Uani 1 2 d S T P . .
N2 N 0.500000 1.0736(6) 0.3319(7) 0.170(5) Uani 1 2 d DS TU P C .
H2A H 0.545174 1.104561 0.343582 0.204 Uiso 0.5 1 calc R U P A -1
H2B H 0.395139 1.078872 0.318426 0.204 Uiso 0.5 1 calc R U P A -1
H2C H 0.559687 1.059429 0.299386 0.204 Uiso 0.5 1 calc R U P A -1
C5 C 0.500000 1.0369(7) 0.3890(8) 0.209(6) Uani 1 2 d DS TU P . .
H5A H 0.397874 1.042226 0.414060 0.251 Uiso 0.5 1 calc R U P B -1
H5B H 0.593924 1.045582 0.417347 0.251 Uiso 0.5 1 calc R U P B -1
C6 C 0.512(4) 0.9789(6) 0.3691(11) 0.214(6) Uani 0.5 1 d D U P C -1
H6 H 0.628780 0.967466 0.363833 0.257 Uiso 0.5 1 calc R U P C -1
C7 C 0.421(4) 0.9465(10) 0.4224(13) 0.220(8) Uani 0.5 1 d D U P C -1
H7A H 0.466985 0.955014 0.464665 0.330 Uiso 0.5 1 calc R U P C -1
H7B H 0.435313 0.909217 0.413950 0.330 Uiso 0.5 1 calc R U P C -1
H7C H 0.303635 0.955040 0.421864 0.330 Uiso 0.5 1 calc R U P C -1
C8 C 0.405(4) 0.9645(12) 0.3088(12) 0.226(8) Uani 0.5 1 d D U P C -1
H8A H 0.323117 0.938346 0.320939 0.338 Uiso 0.5 1 calc R U P C -1
H8B H 0.476140 0.950333 0.274962 0.338 Uiso 0.5 1 calc R U P C -1
H8C H 0.349569 0.995762 0.292842 0.338 Uiso 0.5 1 calc R U P C -1
C1 C 0.000000 0.7778(8) 0.3663(8) 0.195(7) Uani 1 2 d DS TU P . .
H1A H -0.111971 0.771826 0.349257 0.234 Uiso 0.5 1 calc R U P D -1
H1B H 0.074744 0.752422 0.345561 0.234 Uiso 0.5 1 calc R U P D -1
N1 N 0.000000 0.7689(7) 0.4375(8) 0.191(7) Uani 1 2 d DS TU P F .
H1C H -0.054397 0.738863 0.446567 0.230 Uiso 0.5 1 calc R U P E -1
H1D H -0.050777 0.795958 0.457442 0.230 Uiso 0.5 1 calc R U P E -1
H1E H 0.105174 0.766428 0.451818 0.230 Uiso 0.5 1 calc R U P E -1
C2 C 0.056(4) 0.8345(9) 0.3491(10) 0.188(7) Uani 0.5 1 d D U P F -1
H2 H 0.165253 0.840009 0.370234 0.226 Uiso 0.5 1 calc R U P F -1
C3 C -0.058(4) 0.8795(11) 0.3716(12) 0.181(10) Uani 0.5 1 d D U P F -1
H3A H -0.167103 0.875053 0.352572 0.272 Uiso 0.5 1 calc R U P F -1
H3B H -0.011656 0.912947 0.357881 0.272 Uiso 0.5 1 calc R U P F -1
H3C H -0.066916 0.878910 0.418622 0.272 Uiso 0.5 1 calc R U P F -1
C4 C 0.087(4) 0.8352(12) 0.2752(10) 0.208(11) Uani 0.5 1 d D U P F -1
H4A H 0.200080 0.824259 0.266604 0.312 Uiso 0.5 1 d R U P F -1
H4B H 0.070180 0.870589 0.258754 0.312 Uiso 0.5 1 d R U P F -1
H4C H 0.010670 0.811339 0.253684 0.312 Uiso 0.5 1 d R U P F -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
Sb1 Br1 2.6661(14) . ?
Sb1 Br1 2.6661(14) 12_655 ?
Sb1 Br2 2.760(2) . ?
Sb1 Br3 3.0164(12) . ?
Sb1 Br3 3.0164(12) 14_556 ?
Sb1 Br4 2.805(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C5 1.486(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(9) 12_655 ?
C5 C6 1.519(9) . ?
C6 H6 0.9800 . ?
C6 C7 1.540(8) . ?
C6 C8 1.538(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.468(9) . ?
C1 C2 1.536(10) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
C2 H2 0.9800 . ?
C2 C3 1.525(9) . ?
C2 C4 1.525(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9599 . ?
C4 H4C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Sb1 Br1 93.70(7) . 12_655 ?
Br1 Sb1 Br2 87.39(4) . . ?
Br1 Sb1 Br2 87.39(4) 12_655 . ?
Br1 Sb1 Br3 173.21(4) . . ?
Br1 Sb1 Br3 173.21(4) 12_655 14_556 ?
Br1 Sb1 Br3 91.63(5) 12_655 . ?
Br1 Sb1 Br3 91.63(5) . 14_556 ?
Br1 Sb1 Br4 89.03(4) 12_655 . ?
Br1 Sb1 Br4 89.03(4) . . ?
Br2 Sb1 Br3 97.07(5) . 14_556 ?
Br2 Sb1 Br3 97.07(5) . . ?
Br2 Sb1 Br4 174.76(6) . . ?
Br3 Sb1 Br3 82.77(4) . 14_556 ?
Br4 Sb1 Br3 86.85(5) . . ?
Br4 Sb1 Br3 86.85(5) . 14_556 ?
Sb1 Br3 Sb1 168.97(9) 14_456 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N2 C5 C6 112.8(9) . 12_655 ?
N2 C5 C6 112.8(9) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5A 102.7 12_655 . ?
C6 C5 H5B 115.1 12_655 . ?
C6 C5 H5B 109.0 . . ?
C6 C5 C6 7(3) 12_655 . ?
C5 C6 H6 111.8 . . ?
C5 C6 C7 106.8(15) . . ?
C5 C6 C8 113.9(17) . . ?
C7 C6 H6 111.8 . . ?
C8 C6 H6 111.8 . . ?
C8 C6 C7 100.2(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.6(9) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 C2 H2 106.9 . . ?
C3 C2 C1 116.5(17) . . ?
C3 C2 H2 106.9 . . ?
C4 C2 C1 106.5(17) . . ?
C4 C2 H2 106.9 . . ?
C4 C2 C3 112.6(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.0 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
N2 C5 C6 C7 -150.6(16) . . . . ?
N2 C5 C6 C8 -41(2) . . . . ?
C6 C5 C6 C7 -59.1(19) 12_655 . . . ?
C6 C5 C6 C8 50.5(19) 12_655 . . . ?
N1 C1 C2 C3 -65(2) . . . . ?
N1 C1 C2 C4 168.3(17) . . . . ?

_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_mo_iba_343k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2418066'
loop_
_audit_author_name
_audit_author_address
'bo zhuang'
;southeast university
China
;
_audit_update_record             
;
2025-03-08 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sb, 3(Br), 6(C4 H12 N)'
_chemical_formula_sum            'C24 H72 Br9 N6 Sb'
_chemical_formula_weight         1285.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.590(14)
_cell_length_b                   20.603(11)
_cell_length_c                   10.441(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.280(7)
_cell_angle_gamma                90
_cell_volume                     5094(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1751
_cell_measurement_temperature    343.0
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.7103.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38475
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      343.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2021
_reflns_number_total             4480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.748
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1646P)²+11.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.3075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2 = C2-C3
 1.53 with sigma of 0.02
 C9-C12 = C11-C12 = C9-C11 = C8-C5 = C8-C7 = C7-C5 = C3-C4 = C1-C3 = C1-C4
 2.446 with sigma of 0.001
 C5-C6 = C6-C7
 1.53 with sigma of 0.02
 C1-C2 = C2-C4
 1.53 with sigma of 0.02
 C9-C10 = C10-C12
 1.53 with sigma of 0.02
 C11-C10 = C10-C9
 1.53 with sigma of 0.02
 C11-C10 = C10-C12
 1.53 with sigma of 0.02
 C7-C6 = C6-C8
 1.53 with sigma of 0.02
 N3-C10
 2.54 with sigma of 0.001
 N2-C6
 2.54 with sigma of 0.001
 N1-C2
 2.54 with sigma of 0.001
 C5-C7
 2.504 with sigma of 0.04
 C4-C3
 2.504 with sigma of 0.04
 C1-C4
 2.504 with sigma of 0.04
 C9-C12
 2.504 with sigma of 0.04
 C11-C9
 2.504 with sigma of 0.04
 C11-C12
 2.504 with sigma of 0.04
 C7-C8
 2.504 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim N2: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim N1: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim N3: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
4. Others
 Fixed X: C4(0.54564)
 Fixed Y: C5(0.33092)
5.a Riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), N1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), N2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), N3(H3D,
 H3E,H3F)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C10(H10)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C5(H5A,H5B), C9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.26367(3) 0.31878(4) 0.24335(6) 0.0931(2) Uani 1 1 d . . . . .
Br2 Br 0.31449(3) 0.14769(3) 0.16020(6) 0.0928(2) Uani 1 1 d . . . . .
Br3 Br 0.15080(3) 0.19197(4) 0.00481(7) 0.0945(2) Uani 1 1 d . . . . .
Sb1 Sb 0.250000 0.250000 0.000000 0.07466(18) Uani 1 2 d S . P . .
Br4 Br 0.500000 0.17780(6) 0.250000 0.1032(4) Uani 1 2 d S T P . .
Br5 Br 0.36358(3) 0.21910(5) 0.60688(7) 0.1191(3) Uani 1 1 d . . . . .
C1 C 0.61824(2) 0.07617(3) 0.57313(5) 0.2225(3) Uani 1 1 d D U . . .
H1D H 0.597088 0.058788 0.481688 0.267 Uiso 1 1 calc R U . . .
H1E H 0.657724 0.064846 0.599228 0.267 Uiso 1 1 calc R U . . .
C2 C 0.59609(5) 0.05001(2) 0.67554(9) 0.2229(2) Uani 1 1 d D U . . .
H2 H 0.625492 0.050494 0.768910 0.267 Uiso 1 1 calc R U . . .
C3 C 0.57451(3) -0.01825(2) 0.63416(8) 0.2231(6) Uani 1 1 d D U . . .
H3A H 0.535441 -0.019859 0.573417 0.335 Uiso 1 1 d R U . . .
H3B H 0.579911 -0.042909 0.716247 0.335 Uiso 1 1 d R U . . .
H3C H 0.597271 -0.036289 0.588077 0.335 Uiso 1 1 d R U . . .
C4 C 0.545640 0.09128(2) 0.66962(5) 0.2236(6) Uani 1 1 d D U . . .
H4A H 0.517920 0.072942 0.675575 0.335 Uiso 1 1 d R U . . .
H4B H 0.531840 0.109752 0.578385 0.335 Uiso 1 1 d R U . . .
H4C H 0.559140 0.125282 0.737075 0.335 Uiso 1 1 d R U . . .
N1 N 0.61038(6) 0.15759(2) 0.57452(9) 0.2205(6) Uani 1 1 d D U . . .
H1A H 0.575755 0.170379 0.520633 0.265 Uiso 1 1 d R U . . .
H1B H 0.635355 0.174869 0.544003 0.265 Uiso 1 1 d R U . . .
H1C H 0.617905 0.170599 0.661003 0.265 Uiso 1 1 d R U . . .
C5 C 0.42774(2) 0.330920 0.39022(7) 0.2257(3) Uani 1 1 d D U . . .
H5A H 0.410066 0.347525 0.450949 0.271 Uiso 1 1 calc R U . . .
H5B H 0.414623 0.357122 0.306807 0.271 Uiso 1 1 calc R U . . .
C6 C 0.49222(3) 0.33910(3) 0.4624(3) 0.2263(2) Uani 1 1 d D U . . .
H6 H 0.512428 0.329170 0.401634 0.272 Uiso 1 1 calc R U . . .
C7 C 0.50976(3) 0.29544(2) 0.59043(7) 0.2272(6) Uani 1 1 d D U . . .
H7A H 0.514204 0.321839 0.669637 0.341 Uiso 1 1 d R U . . .
H7B H 0.545724 0.277879 0.599387 0.341 Uiso 1 1 d R U . . .
H7C H 0.484044 0.260579 0.584597 0.341 Uiso 1 1 d R U . . .
C8 C 0.50133(3) 0.40891(2) 0.51641(11) 0.2271(6) Uani 1 1 d D U . . .
H8A H 0.467202 0.432271 0.466455 0.341 Uiso 1 1 d R U . . .
H8B H 0.531992 0.427561 0.497215 0.341 Uiso 1 1 d R U . . .
H8C H 0.509432 0.411571 0.613885 0.341 Uiso 1 1 d R U . . .
N2 N 0.40889(3) 0.26321(3) 0.3527(3) 0.2232(6) Uani 1 1 d D U . . .
H2A H 0.371392 0.264674 0.313149 0.268 Uiso 1 1 d R U . . .
H2B H 0.419142 0.235494 0.423329 0.268 Uiso 1 1 d R U . . .
H2C H 0.422872 0.250124 0.290859 0.268 Uiso 1 1 d R U . . .
C9 C 0.25207(2) 0.40721(2) 0.5484(3) 0.2336(3) Uani 1 1 d D U . . .
H9A H 0.252485 0.407089 0.455857 0.280 Uiso 1 1 calc R U . . .
H9B H 0.216240 0.424213 0.545123 0.280 Uiso 1 1 calc R U . . .
C10 C 0.30107(5) 0.44445(2) 0.6480(6) 0.2341(2) Uani 1 1 d D U . . .
H10 H 0.295515 0.452500 0.734501 0.281 Uiso 1 1 calc R U . . .
C11 C 0.30662(3) 0.50765(2) 0.58153(18) 0.2352(6) Uani 1 1 d D U . . .
H11A H 0.315109 0.493706 0.503808 0.353 Uiso 1 1 d R U . . .
H11B H 0.336209 0.535526 0.639368 0.353 Uiso 1 1 d R U . . .
H11C H 0.271479 0.530866 0.549158 0.353 Uiso 1 1 d R U . . .
C12 C 0.35438(2) 0.40542(2) 0.67551(16) 0.2348(6) Uani 1 1 d D U . . .
H12A H 0.351082 0.371964 0.725963 0.352 Uiso 1 1 d R U . . .
H12B H 0.386152 0.430624 0.733113 0.352 Uiso 1 1 d R U . . .
H12C H 0.359402 0.393554 0.591983 0.352 Uiso 1 1 d R U . . .
N3 N 0.26618(5) 0.32799(2) 0.6259(7) 0.2313(6) Uani 1 1 d D U . . .
H3D H 0.235063 0.304251 0.587167 0.278 Uiso 1 1 d R U . . .
H3E H 0.275623 0.329081 0.717137 0.278 Uiso 1 1 d R U . . .
H3F H 0.288203 0.300641 0.596847 0.278 Uiso 1 1 d 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
Br1 Sb1 2.8128(13) . ?
Br2 Sb1 2.8056(12) . ?
Br3 Sb1 2.8235(15) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.4882(13) . ?
C1 N1 1.6902(12) . ?
C2 H2 0.9800 . ?
C2 C3 1.5128(10) . ?
C2 C4 1.5274(14) . ?
C3 H3A 0.9603 . ?
C3 H3B 0.9602 . ?
C3 H3C 0.9599 . ?
C4 H4A 0.8266 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9600 . ?
N1 H1A 0.8905 . ?
N1 H1B 0.8896 . ?
N1 H1C 0.8901 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5415(11) . ?
C5 N2 1.4795(10) . ?
C6 H6 0.9800 . ?
C6 C7 1.531(2) . ?
C6 C8 1.5303(14) . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9598 . ?
C7 H7C 0.9604 . ?
C8 H8A 0.9597 . ?
C8 H8B 0.9605 . ?
C8 H8C 0.9601 . ?
N2 H2A 0.8898 . ?
N2 H2B 0.8902 . ?
N2 H2C 0.8902 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.501(3) . ?
C9 N3 1.797(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.507(3) . ?
C10 C12 1.5144(17) . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9598 . ?
C11 H11C 0.9598 . ?
C12 H12A 0.8908 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9601 . ?
N3 H3D 0.8903 . ?
N3 H3E 0.8903 . ?
N3 H3F 0.9253 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Sb1 Br1 180.0 7 . ?
Br1 Sb1 Br3 89.88(3) . 7 ?
Br1 Sb1 Br3 90.12(3) . . ?
Br1 Sb1 Br3 90.12(3) 7 7 ?
Br1 Sb1 Br3 89.88(3) 7 . ?
Br2 Sb1 Br1 90.21(4) 7 . ?
Br2 Sb1 Br1 89.79(4) . . ?
Br2 Sb1 Br1 89.79(4) 7 7 ?
Br2 Sb1 Br1 90.21(4) . 7 ?
Br2 Sb1 Br2 180.00(2) . 7 ?
Br2 Sb1 Br3 90.05(4) 7 7 ?
Br2 Sb1 Br3 89.95(4) . 7 ?
Br2 Sb1 Br3 90.05(4) . . ?
Br2 Sb1 Br3 89.95(4) 7 . ?
Br3 Sb1 Br3 180.0 7 . ?
H1D C1 H1E 108.7 . . ?
C2 C1 H1D 110.6 . . ?
C2 C1 H1E 110.6 . . ?
C2 C1 N1 105.92(6) . . ?
N1 C1 H1D 110.6 . . ?
N1 C1 H1E 110.6 . . ?
C1 C2 H2 110.7 . . ?
C1 C2 C3 109.19(7) . . ?
C1 C2 C4 108.40(5) . . ?
C3 C2 H2 110.7 . . ?
C3 C2 C4 107.14(9) . . ?
C4 C2 H2 110.7 . . ?
C2 C3 H3A 113.4 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 H3C 106.1 . . ?
H3A C3 H3B 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 118.6 . . ?
C2 C4 H4B 104.4 . . ?
C2 C4 H4C 108.2 . . ?
H4A C4 H4B 104.6 . . ?
H4A C4 H4C 111.0 . . ?
H4B C4 H4C 109.5 . . ?
C1 N1 H1A 112.4 . . ?
C1 N1 H1B 106.9 . . ?
C1 N1 H1C 109.1 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.4 . . ?
H1B N1 H1C 109.5 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
N2 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 . . ?
N2 C5 C6 114.43(4) . . ?
C5 C6 H6 113.0 . . ?
C7 C6 C5 105.54(11) . . ?
C7 C6 H6 113.0 . . ?
C8 C6 C5 105.56(6) . . ?
C8 C6 H6 113.0 . . ?
C8 C6 C7 106.10(16) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 105.0 . . ?
C6 C7 H7C 114.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.4 . . ?
C6 C8 H8A 106.9 . . ?
C6 C8 H8B 108.8 . . ?
C6 C8 H8C 112.7 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 N2 H2A 106.1 . . ?
C5 N2 H2B 114.9 . . ?
C5 N2 H2C 107.3 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9A 111.7 . . ?
C10 C9 H9B 111.7 . . ?
C10 C9 N3 100.36(17) . . ?
N3 C9 H9A 111.7 . . ?
N3 C9 H9B 111.7 . . ?
C9 C10 H10 110.5 . . ?
C9 C10 C11 108.8(3) . . ?
C9 C10 C12 108.40(18) . . ?
C11 C10 H10 110.5 . . ?
C11 C10 C12 108.1(2) . . ?
C12 C10 H10 110.5 . . ?
C10 C11 H11A 102.8 . . ?
C10 C11 H11B 114.6 . . ?
C10 C11 H11C 110.7 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 104.0 . . ?
C10 C12 H12B 108.6 . . ?
C10 C12 H12C 112.6 . . ?
H12A C12 H12B 107.2 . . ?
H12A C12 H12C 114.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 N3 H3D 107.6 . . ?
C9 N3 H3E 112.7 . . ?
C9 N3 H3F 116.7 . . ?
H3D N3 H3E 109.4 . . ?
H3D N3 H3F 93.9 . . ?
H3E N3 H3F 114.5 . . ?

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 C1 C2 C3 152.17(7) . . . . ?
N1 C1 C2 C4 35.78(7) . . . . ?
N2 C5 C6 C7 -57.2(2) . . . . ?
N2 C5 C6 C8 -169.29(17) . . . . ?
N3 C9 C10 C11 164.2(3) . . . . ?
N3 C9 C10 C12 46.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
