# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1-LTP
_database_code_depnum_ccdc_archive 'CCDC 2097252'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 Cd N2'
_chemical_formula_weight         704.46
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1342(6)
_cell_length_b                   7.8950(4)
_cell_length_c                   13.9106(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.953(2)
_cell_angle_gamma                90
_cell_volume                     1213.81(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      3.171
_shelx_estimated_absorpt_T_max   0.316
_shelx_estimated_absorpt_T_min   0.316
_exptl_absorpt_coefficient_mu    7.488
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.5677.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4400
_reflns_number_total             5541
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.057(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.095
_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)+(0.0141P)²+2.7552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.943(17)
 0.057(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C1(H1D,H1E), C10(H10A,H10B), C3(H3A,H3B),
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C6(H6), C7(H7), C16(H16), C18(H18), C17(H17),
 C15(H15), C14(H14)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.23064(7) 0.59742(9) 0.97264(5) 0.0404(2) Uani 1 1 d . . . . .
Br4 Br 0.31829(10) 0.31468(14) 0.91975(8) 0.0452(3) Uani 1 1 d . . . . .
Br1 Br 0.34103(10) 0.82898(13) 0.88352(8) 0.0439(3) Uani 1 1 d . . . . .
Br3 Br 0.00106(9) 0.63467(16) 0.91708(8) 0.0525(3) Uani 1 1 d . . . . .
Br2 Br 0.28632(14) 0.64494(18) 1.15462(8) 0.0720(4) Uani 1 1 d . . . . .
N1 N 0.5810(8) 0.5420(11) 0.8914(6) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.502760 0.568277 0.880449 0.057 Uiso 1 1 calc R U . . .
H1B H 0.609480 0.570060 0.951825 0.057 Uiso 1 1 calc R U . . .
H1C H 0.590252 0.431237 0.883068 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6049(9) 0.5938(15) 0.7204(6) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.520140 0.623838 0.706548 0.050 Uiso 1 1 calc R U . . .
H2B H 0.611835 0.472591 0.710913 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6406(9) 0.6398(14) 0.5460(7) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.9869(9) 0.0899(15) 0.6903(7) 0.045(2) Uani 1 1 d . . . . .
H11A H 1.056265 0.044514 0.662934 0.054 Uiso 1 1 calc R U . . .
H11B H 0.932769 -0.003306 0.699616 0.054 Uiso 1 1 calc R U . . .
N2 N 1.0749(9) 0.0510(13) 0.8602(7) 0.058(3) Uani 1 1 d . . . . .
H2C H 1.148990 0.018838 0.850234 0.070 Uiso 1 1 calc R U . . .
H2D H 1.026697 -0.039260 0.858072 0.070 Uiso 1 1 calc R U . . .
H2E H 1.077635 0.100093 0.917986 0.070 Uiso 1 1 calc R U . . .
C1 C 0.6475(9) 0.6351(14) 0.8235(7) 0.046(3) Uani 1 1 d . . . . .
H1D H 0.732891 0.608362 0.836936 0.055 Uiso 1 1 calc R U . . .
H1E H 0.638083 0.755721 0.833637 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7132(10) 0.5448(14) 0.4956(9) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.786061 0.504413 0.527034 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5003(10) 0.6600(15) 0.4010(8) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.427695 0.700797 0.369276 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5323(10) 0.6954(15) 0.4961(9) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.479925 0.758946 0.528985 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8908(10) 0.1513(13) 0.5197(7) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.6815(11) 0.5064(15) 0.3984(9) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.732935 0.441548 0.365387 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5750(11) 0.5641(15) 0.3519(8) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.552998 0.538390 0.286885 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8199(18) 0.0466(18) 0.3336(10) 0.078(5) Uani 1 1 d . . . . .
H16 H 0.796852 0.011762 0.270154 0.093 Uiso 1 1 calc R U . . .
C10 C 1.0282(13) 0.1699(16) 0.7859(9) 0.071(4) Uani 1 1 d . . . . .
H10A H 1.090848 0.251988 0.777239 0.086 Uiso 1 1 calc R U . . .
H10B H 0.960842 0.230584 0.807713 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7892(10) 0.0559(14) 0.4985(9) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.743501 0.026961 0.547792 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7528(13) 0.0015(17) 0.4052(12) 0.069(4) Uani 1 1 d . . . . .
H17 H 0.683731 -0.064678 0.391464 0.083 Uiso 1 1 calc R U . . .
C3 C 0.6755(11) 0.6848(17) 0.6503(8) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.664885 0.805770 0.657900 0.070 Uiso 1 1 calc R U . . .
H3B H 0.760792 0.659939 0.667175 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9191(17) 0.1410(19) 0.3550(12) 0.082(5) Uani 1 1 d . . . . .
H15 H 0.963715 0.172728 0.305561 0.098 Uiso 1 1 calc R U . . .
C14 C 0.9566(11) 0.1921(16) 0.4470(12) 0.064(4) Uani 1 1 d . . . . .
H14 H 1.027277 0.254966 0.460160 0.077 Uiso 1 1 calc R U . . .
C12 C 0.9236(16) 0.2142(19) 0.6220(10) 0.089(5) Uani 1 1 d . . . . .
H12A H 0.974634 0.313405 0.620201 0.107 Uiso 1 1 calc R U . . .
H12B H 0.849996 0.249522 0.647165 0.107 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
Cd1 Br4 2.5788(13) . ?
Cd1 Br1 2.5998(13) . ?
Cd1 Br3 2.5961(13) . ?
Cd1 Br2 2.5599(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.466(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.491(13) . ?
C2 C3 1.507(14) . ?
C4 C5 1.358(15) . ?
C4 C9 1.388(14) . ?
C4 C3 1.498(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.492(15) . ?
C11 C12 1.483(16) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C10 1.446(15) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.389(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(16) . ?
C8 C7 1.367(16) . ?
C9 H9 0.9300 . ?
C13 C18 1.361(15) . ?
C13 C14 1.357(17) . ?
C13 C12 1.510(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(16) . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C16 C15 1.34(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.381(18) . ?
C17 H17 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.36(2) . ?
C14 H14 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4 Cd1 Br1 104.81(5) . . ?
Br4 Cd1 Br3 113.96(5) . . ?
Br3 Cd1 Br1 106.48(4) . . ?
Br2 Cd1 Br4 110.75(5) . . ?
Br2 Cd1 Br1 107.25(5) . . ?
Br2 Cd1 Br3 112.93(5) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 112.9(9) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C5 C4 C9 116.9(10) . . ?
C5 C4 C3 122.0(10) . . ?
C9 C4 C3 121.1(10) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C12 C11 C10 111.2(10) . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C10 N2 H2C 109.5 . . ?
C10 N2 H2D 109.5 . . ?
C10 N2 H2E 109.5 . . ?
N1 C1 C2 112.5(9) . . ?
N1 C1 H1D 109.1 . . ?
N1 C1 H1E 109.1 . . ?
C2 C1 H1D 109.1 . . ?
C2 C1 H1E 109.1 . . ?
H1D C1 H1E 107.8 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(10) . . ?
C6 C5 H5 119.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(11) . . ?
C7 C8 H8 120.1 . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.1(11) . . ?
C8 C9 H9 118.9 . . ?
C18 C13 C12 119.0(12) . . ?
C14 C13 C18 118.6(11) . . ?
C14 C13 C12 122.3(13) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(11) . . ?
C7 C6 H6 120.2 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.7(11) . . ?
C6 C7 H7 120.1 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(12) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N2 C10 C11 114.0(10) . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C13 C18 H18 119.4 . . ?
C13 C18 C17 121.1(12) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 C18 118.8(12) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 C2 114.8(9) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.8(14) . . ?
C14 C15 H15 119.1 . . ?
C13 C14 C15 120.0(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C11 C12 C13 115.4(11) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?

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
C4 C5 C6 C7 -0.3(17) . . . . ?
C1 C2 C3 C4 176.7(10) . . . . ?
C5 C4 C9 C8 -1.2(16) . . . . ?
C5 C4 C3 C2 -108.0(13) . . . . ?
C5 C6 C7 C8 0.3(17) . . . . ?
C9 C4 C5 C6 0.7(16) . . . . ?
C9 C4 C3 C2 72.6(15) . . . . ?
C9 C8 C7 C6 -0.7(18) . . . . ?
C13 C18 C17 C16 -0.7(18) . . . . ?
C7 C8 C9 C4 1.2(18) . . . . ?
C16 C15 C14 C13 -2(2) . . . . ?
C10 C11 C12 C13 173.2(13) . . . . ?
C18 C13 C14 C15 1.4(17) . . . . ?
C18 C13 C12 C11 81.5(16) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C3 C2 C1 N1 -178.2(10) . . . . ?
C3 C4 C5 C6 -178.7(11) . . . . ?
C3 C4 C9 C8 178.2(11) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 C13 C18 C17 -0.2(16) . . . . ?
C14 C13 C12 C11 -101.2(16) . . . . ?
C12 C11 C10 N2 171.4(13) . . . . ?
C12 C13 C18 C17 177.3(11) . . . . ?
C12 C13 C14 C15 -175.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.943(17)
2 0.057(17)

####################################################################### 
# 
# 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_1-ITP
_database_code_depnum_ccdc_archive 'CCDC 2097253'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 Cd N2'
_chemical_formula_weight         704.46
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2525(5)
_cell_length_b                   7.9861(3)
_cell_length_c                   13.9703(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.514(4)
_cell_angle_gamma                90
_cell_volume                     1244.64(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5995
_cell_measurement_temperature    373.0
_cell_measurement_theta_max      24.7010
_cell_measurement_theta_min      2.1790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15582
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      373.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -61.00  11.00   0.50    0.35    --    8.30 -57.00-120.00  144
  2  ω    -18.00  43.00   0.50    0.35    --    8.30 -99.00 150.00  122
  3  ω    -13.00  56.00   0.50    0.35    --    8.30  77.00-120.00  138
  4  ω     14.00  39.00   0.50    0.35    --    8.30 -99.00  30.00   50
  5  ω    -76.00 -46.00   0.50    0.35    --   -8.69 -57.00-180.00   60
  6  ω    -82.00   2.00   0.50    0.35    --   -8.69 -37.00  60.00  168
  7  ω    -82.00  -3.00   0.50    0.35    --   -8.69 -57.00 -30.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0236765000
_diffrn_orient_matrix_UB_12      0.0549167000
_diffrn_orient_matrix_UB_13      -0.0376221000
_diffrn_orient_matrix_UB_21      -0.0130198000
_diffrn_orient_matrix_UB_22      -0.0694732000
_diffrn_orient_matrix_UB_23      -0.0312440000
_diffrn_orient_matrix_UB_31      -0.0575615000
_diffrn_orient_matrix_UB_32      -0.0068364000
_diffrn_orient_matrix_UB_33      0.0151656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3337
_reflns_number_total             5135
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(13)
_refine_ls_extinction_coef       0.0139(10)
_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   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0843
_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
2. Restrained distances
 C16A-C17A \\sim C16B-C17B \\sim C16B-C15B \\sim C16A-C15A \\sim C17B-C18B
\\sim C17A-C18A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1A \\sim C17B \\sim C15B \\sim C10B \\sim C11B \\sim C14B \\sim C18A \\sim
C16A \\sim C13B \\sim C12B \\sim C15A \\sim C14A \\sim C13A \\sim C11A \\sim
C10A \\sim N1B \\sim C18B \\sim C17A \\sim C16B \\sim C12A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Br4A \\sim Br4C \\sim Br4B \\sim Br3A \\sim Br3B \\sim Br3C \\sim Br1B \\sim
Br1A \\sim Br1C \\sim Br2C \\sim Br2B \\sim Br2A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C15B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq,
Uanis(C14B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cd1A(0.15) Br4A(0.15) Br3A(0.15) Br2C(0.15) Br1B(0.7) Br1A(0.15)
 Cd1B(0.7) Br4C(0.15) Cd1C(0.15) Br4B(0.7) Br1C(0.15) Br3B(0.7) Br3C(0.15)
 Br2B(0.7) Br2A(0.15) N1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C17B(0.5)
 H17C(0.5) H17D(0.5) C15B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) H11B(0.5)
 C14B(0.5) H14B(0.5) C18A(0.5) H18A(0.5) H18B(0.5) C16A(0.5) H16A(0.5)
 H16B(0.5) C13B(0.5) H13B(0.5) C12B(0.5) H12B(0.5) C15A(0.5) C14A(0.5)
 H14A(0.5) C13A(0.5) H13A(0.5) C12A(0.5) H12A(0.5) C11A(0.5) H11A(0.5)
 C10A(0.5) H10A(0.5) N1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C18B(0.5) H18C(0.5)
 H18D(0.5) C17A(0.5) H17A(0.5) H17B(0.5) C16B(0.5) H16C(0.5) H16D(0.5)
5.a Riding coordinates:
 C16A(H16A,H16B)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C7(H7A,H7B), C17B(H17C,H17D), C18A(H18A,H18B),
 C18B(H18C,H18D), C17A(H17A,H17B), C16B(H16C,H16D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C3(H3), C4(H4), C10B(H10B), C11B(H11B), C14B(H14B),
 C13B(H13B), C12B(H12B), C14A(H14A), C13A(H13A), C12A(H12A), C11A(H11A),
 C10A(H10A)
5.d Fitted hexagon refined as free rotating group:
 C15A(C14A,C13A,C12A,C11A,C10A)
5.e Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1A(H1AA,H1AB,H1AC), N1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1A Cd 0.780(2) 0.822(5) 0.541(2) 0.071(8) Uani 0.15 1 d . . P A 1
Br4A Br 0.673(5) 1.115(7) 0.573(5) 0.085(8) Uani 0.15 1 d . U P A 1
Br3A Br 0.659(4) 0.602(6) 0.624(3) 0.070(6) Uani 0.15 1 d . U P A 1
Br2C Br 0.987(3) 0.826(4) 0.594(2) 0.081(6) Uani 0.15 1 d . U P B 3
Br1B Br 0.7209(9) 0.8042(15) 0.3476(6) 0.108(3) Uani 0.7 1 d . U P C 2
N2 N 0.4209(8) 0.9066(12) 0.6069(5) 0.091(3) Uani 1 1 d . . . . .
H2A H 0.402830 0.861735 0.548491 0.109 Uiso 1 1 calc R U . . .
H2B H 0.498961 0.894057 0.626355 0.109 Uiso 1 1 calc R U . . .
H2C H 0.402783 1.015087 0.604503 0.109 Uiso 1 1 calc R U . . .
C8 C 0.3962(8) 0.8591(18) 0.7771(6) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.478087 0.819409 0.791557 0.100 Uiso 1 1 calc R U . . .
H8B H 0.397140 0.979380 0.786717 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3599(8) 0.8236(13) 0.9505(6) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.4661(9) 0.7647(15) 1.0006(8) 0.083(3) Uani 1 1 d . . . . .
H1 H 0.517679 0.701676 0.968112 0.100 Uiso 1 1 calc R U . . .
C9 C 0.3532(8) 0.8236(16) 0.6740(6) 0.089(3) Uani 1 1 d . . . . .
H9A H 0.356563 0.703703 0.663473 0.107 Uiso 1 1 calc R U . . .
H9B H 0.270026 0.857716 0.660300 0.107 Uiso 1 1 calc R U . . .
C5 C 0.2881(8) 0.9174(15) 1.0017(9) 0.090(3) Uani 1 1 d . . . . .
H5 H 0.216211 0.958359 0.969948 0.108 Uiso 1 1 calc R U . . .
C2 C 0.4964(9) 0.7972(16) 1.0965(8) 0.092(3) Uani 1 1 d . . . . .
H2 H 0.567352 0.754403 1.129064 0.111 Uiso 1 1 calc R U . . .
C3 C 0.4224(12) 0.8932(16) 1.1454(8) 0.093(3) Uani 1 1 d . . . . .
H3 H 0.443426 0.916915 1.210570 0.112 Uiso 1 1 calc R U . . .
C4 C 0.3180(11) 0.9531(16) 1.0973(10) 0.097(3) Uani 1 1 d . . . . .
H4 H 0.267259 1.018080 1.129483 0.117 Uiso 1 1 calc R U . . .
C7 C 0.3231(10) 0.781(2) 0.8465(8) 0.115(4) Uani 1 1 d . . . . .
H7A H 0.326367 0.660827 0.839217 0.138 Uiso 1 1 calc R U . . .
H7B H 0.240387 0.815473 0.829051 0.138 Uiso 1 1 calc R U . . .
Br1A Br 0.6749(15) 0.811(3) 0.3541(16) 0.070(4) Uani 0.15 1 d . U P A 1
Cd1B Cd 0.7694(8) 0.8561(7) 0.5300(5) 0.0620(18) Uani 0.7 1 d . . P C 2
Br4C Br 0.684(4) 1.156(6) 0.583(2) 0.072(6) Uani 0.15 1 d . U P B 3
Cd1C Cd 0.759(3) 0.886(5) 0.513(3) 0.074(7) Uani 0.15 1 d . . P B 3
Br4B Br 0.6824(8) 1.1336(17) 0.5838(8) 0.085(2) Uani 0.7 1 d . U P C 2
Br1C Br 0.738(3) 0.848(5) 0.339(2) 0.087(6) Uani 0.15 1 d . U P B 3
Br3B Br 0.6648(6) 0.6211(11) 0.6156(8) 0.082(2) Uani 0.7 1 d . U P C 2
Br3C Br 0.658(4) 0.648(6) 0.603(3) 0.075(7) Uani 0.15 1 d . U P B 3
Br2B Br 0.9983(11) 0.8334(18) 0.5857(7) 0.095(3) Uani 0.7 1 d . U P C 2
Br2A Br 1.006(5) 0.794(7) 0.572(3) 0.083(6) Uani 0.15 1 d . U P A 1
N1A N -0.051(3) 1.374(5) 0.647(3) 0.106(8) Uani 0.5 1 d . U P D 1
H1AA H -0.018192 1.308124 0.605865 0.127 Uiso 0.5 1 calc R U P D 1
H1AB H -0.004871 1.463004 0.660849 0.127 Uiso 0.5 1 calc R U P D 1
H1AC H -0.123362 1.406206 0.619808 0.127 Uiso 0.5 1 calc R U P D 1
C17B C -0.004(3) 1.355(4) 0.8063(18) 0.097(4) Uani 0.5 1 d D U P E 2
H17C H -0.079593 1.330677 0.830243 0.116 Uiso 0.5 1 calc R U P E 2
H17D H 0.009444 1.474661 0.809993 0.116 Uiso 0.5 1 calc R U P E 2
C15B C 0.117(2) 1.319(4) 0.9707(13) 0.084(3) Uani 0.5 1 d D U P E 2
C10B C 0.215(2) 1.411(4) 1.0099(17) 0.084(4) Uani 0.5 1 d . U P E 2
H10B H 0.270331 1.447303 0.970227 0.101 Uiso 0.5 1 calc R U P E 2
C11B C 0.234(2) 1.450(4) 1.1077(18) 0.085(4) Uani 0.5 1 d . U P E 2
H11B H 0.299494 1.513906 1.132785 0.102 Uiso 0.5 1 calc R U P E 2
C14B C 0.037(2) 1.267(4) 1.0304(17) 0.087(3) Uani 0.5 1 d . U P E 2
H14B H -0.030172 1.204172 1.006443 0.105 Uiso 0.5 1 calc R U P E 2
C18A C -0.061(2) 1.287(4) 0.7293(15) 0.101(5) Uani 0.5 1 d D U P D 1
H18A H -0.036539 1.171505 0.722670 0.121 Uiso 0.5 1 calc R U P D 1
H18B H -0.143951 1.287350 0.742226 0.121 Uiso 0.5 1 calc R U P D 1
C16A C 0.032(2) 1.240(3) 0.8906(13) 0.098(4) Uani 0.5 1 d D U P D 1
H16A H -0.038717 1.177731 0.901817 0.118 Uiso 0.5 1 d R U P D 1
H16B H 0.088073 1.162091 0.867477 0.118 Uiso 0.5 1 d R U P D 1
C13B C 0.057(2) 1.310(3) 1.1255(18) 0.087(4) Uani 0.5 1 d . U P E 2
H13B H 0.000460 1.278762 1.165179 0.105 Uiso 0.5 1 calc R U P E 2
C12B C 0.156(2) 1.396(3) 1.1655(17) 0.083(4) Uani 0.5 1 d . U P E 2
H12B H 0.169773 1.416019 1.231611 0.100 Uiso 0.5 1 calc R U P E 2
C15A C 0.0947(16) 1.313(3) 0.9835(9) 0.085(3) Uani 0.5 1 d DG U P D 1
C14A C 0.0446(14) 1.279(3) 1.0673(13) 0.085(4) Uani 0.5 1 d G U P D 1
H14A H -0.026871 1.219800 1.064099 0.102 Uiso 0.5 1 calc R U P D 1
C13A C 0.1015(17) 1.335(3) 1.1560(10) 0.086(4) Uani 0.5 1 d G U P D 1
H13A H 0.068047 1.312234 1.212086 0.103 Uiso 0.5 1 calc R U P D 1
C12A C 0.2084(17) 1.423(3) 1.1608(8) 0.087(4) Uani 0.5 1 d G U P D 1
H12A H 0.246438 1.460354 1.220134 0.104 Uiso 0.5 1 calc R U P D 1
C11A C 0.2584(15) 1.457(3) 1.0770(12) 0.086(4) Uani 0.5 1 d G U P D 1
H11A H 0.329914 1.516042 1.080194 0.103 Uiso 0.5 1 calc R U P D 1
C10A C 0.2015(16) 1.401(3) 0.9883(9) 0.086(4) Uani 0.5 1 d G U P D 1
H10A H 0.234998 1.423609 0.932206 0.103 Uiso 0.5 1 calc R U P D 1
N1B N -0.082(3) 1.413(5) 0.632(3) 0.097(7) Uani 0.5 1 d . U P E 2
H1BA H -0.101245 1.360032 0.575502 0.116 Uiso 0.5 1 calc R U P E 2
H1BB H -0.038139 1.502900 0.622315 0.116 Uiso 0.5 1 calc R U P E 2
H1BC H -0.147900 1.443314 0.655253 0.116 Uiso 0.5 1 calc R U P E 2
C18B C -0.008(2) 1.295(4) 0.7028(17) 0.098(5) Uani 0.5 1 d D U P E 2
H18C H -0.043462 1.183741 0.696974 0.118 Uiso 0.5 1 calc R U P E 2
H18D H 0.072665 1.287201 0.686593 0.118 Uiso 0.5 1 calc R U P E 2
C17A C 0.018(3) 1.371(4) 0.8111(19) 0.095(4) Uani 0.5 1 d D U P D 1
H17A H -0.019004 1.471803 0.832049 0.114 Uiso 0.5 1 calc R U P D 1
H17B H 0.095497 1.400047 0.791794 0.114 Uiso 0.5 1 calc R U P D 1
C16B C 0.0979(19) 1.262(3) 0.8659(12) 0.089(4) Uani 0.5 1 d D U P E 2
H16C H 0.171148 1.280283 0.837708 0.107 Uiso 0.5 1 calc R U P E 2
H16D H 0.080912 1.143142 0.863664 0.107 Uiso 0.5 1 calc R U P E 2


_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
Cd1A Br4A 2.70(7) . ?
Cd1A Br3A 2.59(5) . ?
Cd1A Br1A 2.73(4) . ?
Cd1A Br2A 2.53(6) . ?
Br2C Cd1C 2.70(5) . ?
Br1B Cd1B 2.569(11) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C9 1.444(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.486(12) . ?
C8 C7 1.486(14) . ?
C6 C1 1.385(13) . ?
C6 C5 1.369(14) . ?
C6 C7 1.497(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.365(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(16) . ?
C4 H4 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
Cd1B Br4B 2.574(15) . ?
Cd1B Br3B 2.589(14) . ?
Cd1B Br2B 2.598(16) . ?
Br4C Cd1C 2.55(6) . ?
Cd1C Br1C 2.43(5) . ?
Cd1C Br3C 2.62(6) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A H1AC 0.8900 . ?
N1A C18A 1.36(4) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C18B 1.518(16) . ?
C17B C16B 1.520(16) . ?
C15B C10B 1.38(3) . ?
C15B C14B 1.37(3) . ?
C15B C16B 1.521(15) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.39(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.33(3) . ?
C14B H14B 0.9300 . ?
C14B C13B 1.36(3) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C17A 1.516(16) . ?
C16A H16A 0.9703 . ?
C16A H16B 0.9700 . ?
C16A C15A 1.509(15) . ?
C16A C17A 1.518(16) . ?
C13B H13B 0.9300 . ?
C13B C12B 1.37(3) . ?
C12B H12B 0.9300 . ?
C15A C14A 1.3900 . ?
C15A C10A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
N1B H1BA 0.8900 . ?
N1B H1BB 0.8900 . ?
N1B H1BC 0.8900 . ?
N1B C18B 1.53(4) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4A Cd1A Br1A 92.2(19) . . ?
Br3A Cd1A Br4A 104.3(19) . . ?
Br3A Cd1A Br1A 102.7(16) . . ?
Br2A Cd1A Br4A 120(2) . . ?
Br2A Cd1A Br3A 116(2) . . ?
Br2A Cd1A Br1A 117.2(14) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 114.5(9) . . ?
C1 C6 C7 121.6(9) . . ?
C5 C6 C1 116.8(9) . . ?
C5 C6 C7 121.5(9) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 C6 121.3(9) . . ?
C2 C1 H1 119.3 . . ?
N2 C9 C8 114.2(8) . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(9) . . ?
C4 C5 H5 118.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(10) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(11) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(10) . . ?
C3 C4 H4 120.1 . . ?
C8 C7 C6 115.7(9) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
Br1B Cd1B Br4B 112.9(5) . . ?
Br1B Cd1B Br3B 106.9(4) . . ?
Br1B Cd1B Br2B 111.1(5) . . ?
Br4B Cd1B Br3B 106.0(4) . . ?
Br4B Cd1B Br2B 111.9(5) . . ?
Br3B Cd1B Br2B 107.7(4) . . ?
Br4C Cd1C Br2C 109.6(17) . . ?
Br4C Cd1C Br3C 104(2) . . ?
Br1C Cd1C Br2C 111(2) . . ?
Br1C Cd1C Br4C 119.5(18) . . ?
Br1C Cd1C Br3C 113.3(18) . . ?
Br3C Cd1C Br2C 96.9(15) . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C18A N1A H1AA 109.5 . . ?
C18A N1A H1AB 109.5 . . ?
C18A N1A H1AC 109.5 . . ?
H17C C17B H17D 108.5 . . ?
C18B C17B H17C 110.3 . . ?
C18B C17B H17D 110.3 . . ?
C18B C17B C16B 107(2) . . ?
C16B C17B H17C 110.3 . . ?
C16B C17B H17D 110.3 . . ?
C10B C15B C16B 123(2) . . ?
C14B C15B C10B 118.5(19) . . ?
C14B C15B C16B 118(2) . . ?
C15B C10B H10B 119.4 . . ?
C15B C10B C11B 121(2) . . ?
C11B C10B H10B 119.4 . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B C10B 120(2) . . ?
C12B C11B H11B 120.1 . . ?
C15B C14B H14B 120.7 . . ?
C13B C14B C15B 119(2) . . ?
C13B C14B H14B 120.7 . . ?
N1A C18A H18A 110.2 . . ?
N1A C18A H18B 110.2 . . ?
N1A C18A C17A 108(3) . . ?
H18A C18A H18B 108.5 . . ?
C17A C18A H18A 110.2 . . ?
C17A C18A H18B 110.2 . . ?
H16A C16A H16B 107.9 . . ?
C15A C16A H16A 111.0 . . ?
C15A C16A H16B 106.4 . . ?
C15A C16A C17A 110.9(19) . . ?
C17A C16A H16A 117.7 . . ?
C17A C16A H16B 102.0 . . ?
C14B C13B H13B 118.4 . . ?
C14B C13B C12B 123(2) . . ?
C12B C13B H13B 118.4 . . ?
C11B C12B C13B 119(2) . . ?
C11B C12B H12B 120.7 . . ?
C13B C12B H12B 120.7 . . ?
C14A C15A C16A 117.2(15) . . ?
C14A C15A C10A 120.0 . . ?
C10A C15A C16A 122.7(15) . . ?
C15A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C15A C10A H10A 120.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
H1BA N1B H1BB 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
C18B N1B H1BA 109.5 . . ?
C18B N1B H1BB 109.5 . . ?
C18B N1B H1BC 109.5 . . ?
C17B C18B N1B 112(3) . . ?
C17B C18B H18C 109.2 . . ?
C17B C18B H18D 109.2 . . ?
N1B C18B H18C 109.2 . . ?
N1B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
C18A C17A C16A 104(2) . . ?
C18A C17A H17A 111.0 . . ?
C18A C17A H17B 111.0 . . ?
C16A C17A H17A 111.0 . . ?
C16A C17A H17B 111.0 . . ?
H17A C17A H17B 109.0 . . ?
C17B C16B C15B 112.5(19) . . ?
C17B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C15B C16B H16C 109.1 . . ?
C15B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?

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
C6 C1 C2 C3 -1.4(16) . . . . ?
C6 C5 C4 C3 -0.6(17) . . . . ?
C1 C6 C5 C4 0.1(15) . . . . ?
C1 C6 C7 C8 -69.3(16) . . . . ?
C1 C2 C3 C4 0.9(17) . . . . ?
C9 C8 C7 C6 -176.4(10) . . . . ?
C5 C6 C1 C2 0.8(15) . . . . ?
C5 C6 C7 C8 113.0(12) . . . . ?
C2 C3 C4 C5 0.0(17) . . . . ?
C7 C8 C9 N2 176.9(11) . . . . ?
C7 C6 C1 C2 -177.0(10) . . . . ?
C7 C6 C5 C4 178.0(11) . . . . ?
N1A C18A C17A C16A -163(3) . . . . ?
C15B C10B C11B C12B 1(4) . . . . ?
C15B C14B C13B C12B -3(4) . . . . ?
C10B C15B C14B C13B 1(3) . . . . ?
C10B C15B C16B C17B -110(3) . . . . ?
C10B C11B C12B C13B -3(4) . . . . ?
C14B C15B C10B C11B 0(3) . . . . ?
C14B C15B C16B C17B 75(3) . . . . ?
C14B C13B C12B C11B 4(4) . . . . ?
C16A C15A C14A C13A 176(2) . . . . ?
C16A C15A C10A C11A -176(2) . . . . ?
C15A C16A C17A C18A -172(2) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C15A C10A C11A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C12A C11A C10A C15A 0.0 . . . . ?
C10A C15A C14A C13A 0.0 . . . . ?
C18B C17B C16B C15B 176(2) . . . . ?
C17A C16A C15A C14A 133(2) . . . . ?
C17A C16A C15A C10A -50(3) . . . . ?
C16B C17B C18B N1B -163(3) . . . . ?
C16B C15B C10B C11B -175(3) . . . . ?
C16B C15B C14B C13B 176(2) . . . . ?


_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 8.294
_oxdiff_exptl_absorpt_empirical_full_min 0.513
