# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1482615'
_audit_update_record             
;
2016-05-30 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H16 N), Br4 Cd'
_chemical_formula_sum            'C16 H32 Br4 Cd N2'
_chemical_formula_weight         684.45

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2978(19)
_cell_length_b                   18.028(4)
_cell_length_c                   14.049(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2354.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16182
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    7.715
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3075
_exptl_absorpt_correction_T_max  0.3075
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\ w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  9
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16182
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5383
_reflns_number_gt                2401
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0734P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     208
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.010

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7488(9) 0.4207(5) 0.9704(6) 0.0751(5) Uani 1 1 d U . .
Cd1 Cd 0.77103(7) 0.13993(4) 0.24648(5) 0.05833(19) Uani 1 1 d U . .
N2 N 0.7407(9) 0.8475(6) 0.1555(8) 0.1216(5) Uani 1 1 d DU . .
C9 C 0.760(2) 0.7726(7) 0.1817(12) 0.1657(10) Uani 1 1 d U . .
H9A H 0.6822 0.7553 0.2221 0.199 Uiso 1 1 calc R . .
H9B H 0.8509 0.7650 0.2138 0.199 Uiso 1 1 calc R . .
C14 C 0.5821(10) 0.8903(11) 0.2742(12) 0.196(3) Uani 1 1 d DU . .
H14A H 0.5376 0.8451 0.2975 0.235 Uiso 1 1 calc R . .
H14B H 0.5243 0.9327 0.2927 0.235 Uiso 1 1 calc R . .
C13 C 0.6053(13) 0.8879(9) 0.1754(13) 0.1906(9) Uani 1 1 d DU . .
H13A H 0.6114 0.9379 0.1504 0.229 Uiso 1 1 calc R . .
H13B H 0.5255 0.8630 0.1445 0.229 Uiso 1 1 calc R . .
C12 C 0.8232(19) 0.8564(8) 0.0681(10) 0.1402(8) Uani 1 1 d U . .
H12A H 0.7753 0.8916 0.0265 0.168 Uiso 1 1 calc R . .
H12B H 0.9181 0.8757 0.0828 0.168 Uiso 1 1 calc R . .
C10 C 0.7569(16) 0.7334(7) 0.0807(10) 0.1780(13) Uani 1 1 d DU . .
H10A H 0.8054 0.6857 0.0823 0.214 Uiso 1 1 calc R . .
H10B H 0.6592 0.7266 0.0580 0.214 Uiso 1 1 calc R . .
C16 C 0.8338(18) 0.8937(9) 0.2219(11) 0.1528(7) Uani 1 1 d U . .
H16A H 0.9241 0.8692 0.2361 0.183 Uiso 1 1 calc R . .
H16B H 0.8529 0.9425 0.1958 0.183 Uiso 1 1 calc R . .
C15 C 0.7385(12) 0.8977(8) 0.3078(11) 0.1671(18) Uani 1 1 d DU . .
H15A H 0.7520 0.9447 0.3403 0.200 Uiso 1 1 calc R . .
H15B H 0.7619 0.8580 0.3518 0.200 Uiso 1 1 calc R . .
C11 C 0.8360(19) 0.7874(7) 0.0219(12) 0.1835(18) Uani 1 1 d DU . .
H11A H 0.9363 0.7733 0.0165 0.220 Uiso 1 1 calc R . .
H11B H 0.7949 0.7899 -0.0415 0.220 Uiso 1 1 calc R . .
C4 C 0.7045(13) 0.4327(6) 0.8680(8) 0.0898(8) Uani 1 1 d U . .
H4A H 0.6047 0.4189 0.8584 0.108 Uiso 1 1 calc R . .
H4B H 0.7643 0.4039 0.8252 0.108 Uiso 1 1 calc R . .
C8 C 0.9026(12) 0.4075(7) 0.9820(12) 0.1240(15) Uani 1 1 d U . .
H8A H 0.9361 0.4219 1.0447 0.149 Uiso 1 1 calc R . .
H8B H 0.9589 0.4328 0.9338 0.149 Uiso 1 1 calc R . .
C7 C 0.9044(16) 0.3229(7) 0.9685(12) 0.139(4) Uani 1 1 d U . .
H7A H 0.9500 0.3109 0.9084 0.167 Uiso 1 1 calc R . .
H7B H 0.9602 0.3003 1.0191 0.167 Uiso 1 1 calc R . .
C1 C 0.6898(13) 0.4921(6) 1.0179(9) 0.1124(9) Uani 1 1 d U . .
H1A H 0.5867 0.4887 1.0279 0.135 Uiso 1 1 calc R . .
H1B H 0.7365 0.5011 1.0786 0.135 Uiso 1 1 calc R . .
C6 C 0.7639(17) 0.2940(6) 0.9696(12) 0.138(3) Uani 1 1 d U . .
H6A H 0.7588 0.2507 1.0105 0.165 Uiso 1 1 calc R . .
H6B H 0.7344 0.2798 0.9059 0.165 Uiso 1 1 calc R . .
C5 C 0.6653(15) 0.3575(7) 1.0087(11) 0.1207(9) Uani 1 1 d U . .
H5A H 0.5688 0.3553 0.9827 0.145 Uiso 1 1 calc R . .
H5B H 0.6611 0.3578 1.0777 0.145 Uiso 1 1 calc R . .
C2 C 0.7234(18) 0.5484(7) 0.9515(13) 0.161(4) Uani 1 1 d U . .
H2A H 0.8164 0.5698 0.9665 0.193 Uiso 1 1 calc R . .
H2B H 0.6519 0.5875 0.9548 0.193 Uiso 1 1 calc R . .
C3 C 0.7262(19) 0.5155(7) 0.8518(12) 0.158(4) Uani 1 1 d U . .
H3A H 0.8177 0.5251 0.8209 0.189 Uiso 1 1 calc R . .
H3B H 0.6496 0.5359 0.8130 0.189 Uiso 1 1 calc R . .
Br2 Br 0.79194(12) 0.08676(6) 0.07545(8) 0.0714(3) Uani 1 1 d U . .
Br3 Br 0.51588(13) 0.10761(8) 0.30606(10) 0.0972(4) Uani 1 1 d U . .
Br4 Br 0.79889(19) 0.28277(6) 0.25220(11) 0.1108(5) Uani 1 1 d U . .
Br1 Br 0.96849(15) 0.07921(9) 0.34915(10) 0.1071(4) Uani 1 1 d 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
N1 C8 1.458(13) . ?
N1 C5 1.482(15) . ?
N1 C4 1.512(14) . ?
N1 C1 1.550(13) . ?
Cd1 Br1 2.5787(15) . ?
Cd1 Br3 2.5822(15) . ?
Cd1 Br4 2.5894(14) . ?
Cd1 Br2 2.5943(14) . ?
N2 C9 1.411(17) . ?
N2 C12 1.457(16) . ?
N2 C13 1.481(9) . ?
N2 C16 1.521(17) . ?
C9 C10 1.59(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 C13 1.41(2) . ?
C14 C15 1.535(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 C11 1.408(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 C11 1.474(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 C15 1.50(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 C3 1.524(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 C7 1.537(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C6 1.406(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.41(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 C5 1.567(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 C3 1.52(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 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
C8 N1 C5 110.3(10) . . ?
C8 N1 C4 113.4(10) . . ?
C5 N1 C4 108.2(9) . . ?
C8 N1 C1 115.8(9) . . ?
C5 N1 C1 107.2(9) . . ?
C4 N1 C1 101.3(8) . . ?
Br1 Cd1 Br3 112.15(6) . . ?
Br1 Cd1 Br4 109.49(6) . . ?
Br3 Cd1 Br4 107.84(6) . . ?
Br1 Cd1 Br2 107.93(5) . . ?
Br3 Cd1 Br2 106.60(5) . . ?
Br4 Cd1 Br2 112.87(5) . . ?
C9 N2 C12 105.0(11) . . ?
C9 N2 C13 121.8(13) . . ?
C12 N2 C13 123.6(13) . . ?
C9 N2 C16 107.0(12) . . ?
C12 N2 C16 99.1(10) . . ?
C13 N2 C16 95.7(11) . . ?
N2 C9 C10 101.0(12) . . ?
N2 C9 H9A 111.6 . . ?
C10 C9 H9A 111.6 . . ?
N2 C9 H9B 111.6 . . ?
C10 C9 H9B 111.6 . . ?
H9A C9 H9B 109.4 . . ?
C13 C14 C15 99.3(12) . . ?
C13 C14 H14A 111.9 . . ?
C15 C14 H14A 111.9 . . ?
C13 C14 H14B 111.9 . . ?
C15 C14 H14B 111.9 . . ?
H14A C14 H14B 109.6 . . ?
C14 C13 N2 109.4(13) . . ?
C14 C13 H13A 109.8 . . ?
N2 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N2 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C11 C12 N2 109.6(12) . . ?
C11 C12 H12A 109.7 . . ?
N2 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
N2 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C11 C10 C9 101.4(12) . . ?
C11 C10 H10A 111.5 . . ?
C9 C10 H10A 111.5 . . ?
C11 C10 H10B 111.5 . . ?
C9 C10 H10B 111.5 . . ?
H10A C10 H10B 109.3 . . ?
C15 C16 N2 100.6(11) . . ?
C15 C16 H16A 111.6 . . ?
N2 C16 H16A 111.7 . . ?
C15 C16 H16B 111.7 . . ?
N2 C16 H16B 111.6 . . ?
H16A C16 H16B 109.4 . . ?
C16 C15 C14 108.0(13) . . ?
C16 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C12 C11 C10 106.5(12) . . ?
C12 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
N1 C4 C3 104.2(10) . . ?
N1 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
N1 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
N1 C8 C7 99.1(10) . . ?
N1 C8 H8A 111.9 . . ?
C7 C8 H8A 111.9 . . ?
N1 C8 H8B 111.9 . . ?
C7 C8 H8B 111.9 . . ?
H8A C8 H8B 109.6 . . ?
C6 C7 C8 110.9(11) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C2 C1 N1 103.5(11) . . ?
C2 C1 H1A 111.1 . . ?
N1 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
N1 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C7 C6 C5 106.0(11) . . ?
C7 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N1 C5 C6 97.3(10) . . ?
N1 C5 H5A 112.3 . . ?
C6 C5 H5A 112.3 . . ?
N1 C5 H5B 112.3 . . ?
C6 C5 H5B 112.3 . . ?
H5A C5 H5B 109.9 . . ?
C1 C2 C3 109.3(12) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 104.0(11) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?

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
C12 N2 C9 C10 -38.1(15) . . . . ?
C13 N2 C9 C10 109.1(15) . . . . ?
C16 N2 C9 C10 -142.7(12) . . . . ?
C15 C14 C13 N2 35.5(18) . . . . ?
C9 N2 C13 C14 61(2) . . . . ?
C12 N2 C13 C14 -157.6(14) . . . . ?
C16 N2 C13 C14 -52.7(15) . . . . ?
C9 N2 C12 C11 25.3(18) . . . . ?
C13 N2 C12 C11 -121.2(16) . . . . ?
C16 N2 C12 C11 135.7(15) . . . . ?
N2 C9 C10 C11 38.4(16) . . . . ?
C9 N2 C16 C15 -81.2(14) . . . . ?
C12 N2 C16 C15 169.9(12) . . . . ?
C13 N2 C16 C15 44.6(13) . . . . ?
N2 C16 C15 C14 -27.1(16) . . . . ?
C13 C14 C15 C16 -3.6(18) . . . . ?
N2 C12 C11 C10 1(2) . . . . ?
C9 C10 C11 C12 -23.6(18) . . . . ?
C8 N1 C4 C3 -86.7(12) . . . . ?
C5 N1 C4 C3 150.5(11) . . . . ?
C1 N1 C4 C3 37.9(12) . . . . ?
C5 N1 C8 C7 33.9(15) . . . . ?
C4 N1 C8 C7 -87.7(12) . . . . ?
C1 N1 C8 C7 155.8(11) . . . . ?
N1 C8 C7 C6 -11.1(18) . . . . ?
C8 N1 C1 C2 81.7(14) . . . . ?
C5 N1 C1 C2 -154.7(12) . . . . ?
C4 N1 C1 C2 -41.4(12) . . . . ?
C8 C7 C6 C5 -13.4(19) . . . . ?
C8 N1 C5 C6 -41.4(14) . . . . ?
C4 N1 C5 C6 83.3(11) . . . . ?
C1 N1 C5 C6 -168.2(10) . . . . ?
C7 C6 C5 N1 31.6(15) . . . . ?
N1 C1 C2 C3 28.8(16) . . . . ?
C1 C2 C3 C4 -5.1(18) . . . . ?
N1 C4 C3 C2 -21.5(15) . . . . ?


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1482616'
_audit_update_record             
;
2016-05-30 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H16 N), Br4 Cd'
_chemical_formula_sum            'C16 H32 Br4 Cd N2'
_chemical_formula_weight         684.45

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.407(12)
_cell_length_b                   18.17(2)
_cell_length_c                   14.370(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2456(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    348(2)
_cell_measurement_reflns_used    14299
_cell_measurement_theta_min      2.588
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    7.398
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      348(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'not measured'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14299
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.588
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4319
_reflns_number_gt                1860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4319
_refine_ls_number_parameters     209
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.1482
_refine_ls_wR_factor_ref         0.4467
_refine_ls_wR_factor_gt          0.3791
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.776
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003

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 0.9779(8) 0.0947(5) 0.3205(6) 0.210(4) Uani 1 1 d . . . . .
Cd1 Cd 0.7512(4) 0.14476(14) 0.24275(16) 0.0994(12) Uani 1 1 d . . . . .
Br2 Br 0.7494(8) 0.0943(3) 0.0727(3) 0.1447(19) Uani 1 1 d . . . . .
Br3 Br 0.5189(5) 0.1006(5) 0.3186(7) 0.196(4) Uani 1 1 d . . . . .
Br4 Br 0.7517(11) 0.2876(3) 0.2541(4) 0.205(4) Uani 1 1 d . . . . .
C1 C 0.693(3) 0.4725(8) 1.0334(12) 0.351(6) Uani 1 1 d D U . . .
H1A H 0.7264 0.4598 1.0953 0.421 Uiso 1 1 calc R U . . .
H1B H 0.5903 0.4702 1.0325 0.421 Uiso 1 1 calc R U . . .
C2 C 0.744(3) 0.5477(6) 1.0065(14) 0.351(6) Uani 1 1 d D U . . .
H2A H 0.8336 0.5592 1.0361 0.421 Uiso 1 1 calc R U . . .
H2B H 0.6744 0.5849 1.0235 0.421 Uiso 1 1 calc R U . . .
C3 C 0.760(3) 0.5429(7) 0.9028(14) 0.351(6) Uani 1 1 d D U . . .
H3A H 0.6695 0.5505 0.8717 0.421 Uiso 1 1 calc R U . . .
H3B H 0.8278 0.5789 0.8803 0.421 Uiso 1 1 calc R U . . .
C4 C 0.813(3) 0.4661(8) 0.8876(12) 0.351(6) Uani 1 1 d D U . . .
H4A H 0.7811 0.4475 0.8279 0.421 Uiso 1 1 calc R U . . .
H4B H 0.9161 0.4649 0.8890 0.421 Uiso 1 1 calc R U . . .
N1 N 0.7537(15) 0.4220(6) 0.9639(10) 0.351(6) Uani 1 1 d D U . . .
C5 C 0.6427(18) 0.3726(8) 0.9283(18) 0.351(6) Uani 1 1 d D U . . .
H5A H 0.6440 0.3715 0.8608 0.421 Uiso 1 1 calc R U . . .
H5B H 0.5495 0.3887 0.9488 0.421 Uiso 1 1 calc R U . . .
C6 C 0.676(2) 0.2981(7) 0.967(2) 0.351(6) Uani 1 1 d D U . . .
H6A H 0.6467 0.2595 0.9245 0.421 Uiso 1 1 calc R U . . .
H6B H 0.6300 0.2906 1.0265 0.421 Uiso 1 1 calc R U . . .
C7 C 0.835(2) 0.2992(7) 0.977(2) 0.351(6) Uani 1 1 d D U . . .
H7A H 0.8659 0.2646 1.0246 0.421 Uiso 1 1 calc R U . . .
H7B H 0.8816 0.2875 0.9191 0.421 Uiso 1 1 calc R U . . .
C8 C 0.8658(18) 0.3768(8) 1.0065(18) 0.351(6) Uani 1 1 d D U . . .
H8A H 0.8635 0.3813 1.0737 0.421 Uiso 1 1 calc R U . . .
H8B H 0.9587 0.3920 0.9844 0.421 Uiso 1 1 calc R U . . .
C9 C 0.747(7) 0.763(2) 0.178(3) 0.339(6) Uani 1 1 d D U . . .
H9A H 0.6625 0.7416 0.2045 0.407 Uiso 1 1 calc R U . . .
H9B H 0.8264 0.7563 0.2203 0.407 Uiso 1 1 calc R U . . .
C10 C 0.780(6) 0.7307(18) 0.082(3) 0.339(6) Uani 1 1 d D U . . .
H10A H 0.8771 0.7408 0.0634 0.407 Uiso 1 1 calc R U . . .
H10B H 0.7639 0.6780 0.0811 0.407 Uiso 1 1 calc R U . . .
C11 C 0.678(9) 0.769(4) 0.022(4) 0.339(6) Uani 1 1 d D U . . .
H11A H 0.5897 0.7421 0.0180 0.407 Uiso 1 1 calc R U . . .
H11B H 0.7167 0.7750 -0.0403 0.407 Uiso 1 1 calc R U . . .
C12 C 0.654(7) 0.843(3) 0.066(3) 0.339(6) Uani 1 1 d D U . . .
H12A H 0.6938 0.8820 0.0277 0.407 Uiso 1 1 calc R U . . .
H12B H 0.5534 0.8523 0.0743 0.407 Uiso 1 1 calc R U . . .
N2 N 0.726(4) 0.841(2) 0.157(3) 0.339(6) Uani 1 1 d D U . . .
C13 C 0.631(4) 0.879(4) 0.224(4) 0.339(6) Uani 1 1 d D U . . .
H13A H 0.5540 0.8472 0.2441 0.407 Uiso 1 1 calc R U . . .
H13B H 0.5905 0.9234 0.1964 0.407 Uiso 1 1 calc R U . . .
C14 C 0.730(6) 0.897(4) 0.303(3) 0.339(6) Uani 1 1 d D U . . .
H14A H 0.6964 0.9391 0.3379 0.407 Uiso 1 1 calc R U . . .
H14B H 0.7412 0.8555 0.3441 0.407 Uiso 1 1 calc R U . . .
C15 C 0.868(6) 0.915(4) 0.255(4) 0.339(6) Uani 1 1 d D U . . .
H15A H 0.8842 0.9675 0.2539 0.407 Uiso 1 1 calc R U . . .
H15B H 0.9470 0.8914 0.2866 0.407 Uiso 1 1 calc R U . . .
C16 C 0.855(5) 0.8858(18) 0.157(3) 0.339(6) Uani 1 1 d D U . . .
H16C H 0.8469 0.9259 0.1133 0.407 Uiso 1 1 calc R U . . .
H16A H 0.9375 0.8563 0.1413 0.407 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
Br1 Cd1 2.574(8) . ?
Cd1 Br3 2.571(7) . ?
Cd1 Br4 2.601(7) . ?
Cd1 Br2 2.610(5) . ?
C1 N1 1.4692(16) . ?
C1 C2 1.497(2) . ?
C2 C3 1.501(2) . ?
C3 C4 1.497(2) . ?
C4 N1 1.4695(16) . ?
N1 C5 1.4693(16) . ?
N1 C8 1.4695(16) . ?
C5 C6 1.497(2) . ?
C6 C7 1.501(2) . ?
C7 C8 1.497(2) . ?
C9 N2 1.45(2) . ?
C9 C10 1.53(3) . ?
C10 C11 1.47(3) . ?
C11 C12 1.50(3) . ?
C12 N2 1.47(2) . ?
N2 C16 1.46(2) . ?
N2 C13 1.49(2) . ?
C13 C14 1.51(3) . ?
C14 C15 1.50(3) . ?
C15 C16 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 114.2(3) . . ?
Br3 Cd1 Br4 106.6(3) . . ?
Br1 Cd1 Br4 108.9(3) . . ?
Br3 Cd1 Br2 106.4(3) . . ?
Br1 Cd1 Br2 106.7(3) . . ?
Br4 Cd1 Br2 114.16(19) . . ?
N1 C1 C2 105.84(14) . . ?
C1 C2 C3 103.56(13) . . ?
C4 C3 C2 103.53(13) . . ?
N1 C4 C3 105.78(13) . . ?
C1 N1 C5 110.10(14) . . ?
C1 N1 C4 108.26(11) . . ?
C5 N1 C4 110.07(13) . . ?
C1 N1 C8 110.09(13) . . ?
C5 N1 C8 108.26(11) . . ?
C4 N1 C8 110.06(13) . . ?
N1 C5 C6 105.86(13) . . ?
C5 C6 C7 103.56(13) . . ?
C8 C7 C6 103.50(13) . . ?
N1 C8 C7 105.76(13) . . ?
N2 C9 C10 102(2) . . ?
C11 C10 C9 102(3) . . ?
C10 C11 C12 106(2) . . ?
N2 C12 C11 106(2) . . ?
C9 N2 C16 115(3) . . ?
C9 N2 C12 106(2) . . ?
C16 N2 C12 112(3) . . ?
C9 N2 C13 114(3) . . ?
C16 N2 C13 104(2) . . ?
C12 N2 C13 106(3) . . ?
N2 C13 C14 102(2) . . ?
C15 C14 C13 104(3) . . ?
C16 C15 C14 106(2) . . ?
N2 C16 C15 106(2) . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.175



# start Validation Reply Form
_vrf_RFACR01_2                   
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The disordered model does not make so perfect
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: The disordered model does not make so perfect
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd1 Check 
RESPONSE: The temperature factor around the  heavy atom has a relatively high value and  the absorption correction is not so perfect
;
_vrf_PLAT250_2                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.1 Note  
RESPONSE: The disordered model does not make so perfect and the diffraction data quality is not so well
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.05 Ang.  
RESPONSE: The disordered model does not make so perfect and the diffraction data quality is not so well
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1482617'
_audit_update_record             
;
2016-05-30 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H16 N), Br4 Cd'
_chemical_formula_sum            'C16 H32 Br4 Cd N2'
_chemical_formula_weight         684.45

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.99(2)
_cell_length_b                   17.24(4)
_cell_length_c                   15.09(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.57(6)
_cell_angle_gamma                90
_cell_volume                     2599(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    365(2)
_cell_measurement_reflns_used    4560
_cell_measurement_theta_min      2.948
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    6.990
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      365(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\ w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21721
_diffrn_reflns_av_unetI/netI     0.1923
_diffrn_reflns_av_R_equivalents  0.2742
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4560
_reflns_number_gt                1124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4560
_refine_ls_number_parameters     208
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.5385
_refine_ls_R_factor_gt           0.3010
_refine_ls_wR_factor_ref         0.6737
_refine_ls_wR_factor_gt          0.5747
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_restrained_S_all      1.378
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.9654(8) 0.3429(6) 0.3006(10) 0.489(8) Uani 1 1 d . . . . .
Cd1 Cd 0.7491(2) 0.41334(19) 0.2552(2) 0.206(2) Uani 1 1 d . . . . .
Br2 Br 0.7490(17) 0.4007(10) 0.0843(6) 0.587(11) Uani 1 1 d . . . . .
Br3 Br 0.5282(9) 0.3457(6) 0.2978(9) 0.480(7) Uani 1 1 d . . . . .
Br4 Br 0.7511(7) 0.5575(4) 0.3130(7) 0.359(5) Uani 1 1 d . . . . .
C1 C 0.667(3) 0.702(3) 1.041(3) 0.720(5) Uani 1 1 d D U . . .
H1A H 0.6651 0.7036 1.1052 0.864 Uiso 1 1 calc R U . . .
H1B H 0.5943 0.6692 1.0201 0.864 Uiso 1 1 calc R U . . .
C2 C 0.655(5) 0.781(3) 1.003(4) 0.720(5) Uani 1 1 d D U . . .
H2A H 0.6772 0.8200 1.0475 0.864 Uiso 1 1 calc R U . . .
H2B H 0.5648 0.7904 0.9815 0.864 Uiso 1 1 calc R U . . .
C3 C 0.753(5) 0.783(3) 0.929(3) 0.720(5) Uani 1 1 d D U . . .
H3A H 0.7849 0.8358 0.9189 0.864 Uiso 1 1 calc R U . . .
H3B H 0.7127 0.7640 0.8743 0.864 Uiso 1 1 calc R U . . .
C4 C 0.864(3) 0.731(3) 0.961(3) 0.720(5) Uani 1 1 d D U . . .
H4A H 0.9118 0.7093 0.9108 0.864 Uiso 1 1 calc R U . . .
H4B H 0.9268 0.7596 0.9978 0.864 Uiso 1 1 calc R U . . .
N1 N 0.796(3) 0.670(3) 1.011(2) 0.720(5) Uani 1 1 d D U . . .
C5 C 0.774(5) 0.602(3) 0.955(3) 0.720(5) Uani 1 1 d D U . . .
H5A H 0.8306 0.6034 0.9035 0.864 Uiso 1 1 calc R U . . .
H5B H 0.6811 0.5989 0.9356 0.864 Uiso 1 1 calc R U . . .
C6 C 0.809(6) 0.534(3) 1.013(5) 0.720(5) Uani 1 1 d D U . . .
H6A H 0.8400 0.4904 0.9779 0.864 Uiso 1 1 calc R U . . .
H6B H 0.7327 0.5174 1.0477 0.864 Uiso 1 1 calc R U . . .
C7 C 0.919(5) 0.565(4) 1.072(4) 0.720(5) Uani 1 1 d D U . . .
H7A H 0.9246 0.5363 1.1268 0.864 Uiso 1 1 calc R U . . .
H7B H 1.0047 0.5623 1.0421 0.864 Uiso 1 1 calc R U . . .
C8 C 0.879(5) 0.647(4) 1.088(3) 0.720(5) Uani 1 1 d D U . . .
H8A H 0.8285 0.6514 1.1420 0.864 Uiso 1 1 calc R U . . .
H8B H 0.9574 0.6801 1.0924 0.864 Uiso 1 1 calc R U . . .
C9 C 0.667(8) 0.982(4) 0.096(6) 0.756(5) Uani 1 1 d D U . . .
H9A H 0.5706 0.9886 0.0987 0.907 Uiso 1 1 calc R U . . .
H9B H 0.6951 0.9440 0.1394 0.907 Uiso 1 1 calc R U . . .
C10 C 0.710(9) 0.960(5) 0.004(7) 0.756(5) Uani 1 1 d D U . . .
H10A H 0.7920 0.9296 0.0071 0.907 Uiso 1 1 calc R U . . .
H10B H 0.6415 0.9300 -0.0253 0.907 Uiso 1 1 calc R U . . .
C11 C 0.734(9) 1.034(7) -0.043(5) 0.756(5) Uani 1 1 d D U . . .
H11A H 0.6697 1.0404 -0.0914 0.907 Uiso 1 1 calc R U . . .
H11B H 0.8234 1.0355 -0.0673 0.907 Uiso 1 1 calc R U . . .
C12 C 0.716(8) 1.097(4) 0.025(6) 0.756(5) Uani 1 1 d D U . . .
H12A H 0.7822 1.1378 0.0172 0.907 Uiso 1 1 calc R U . . .
H12B H 0.6275 1.1194 0.0211 0.907 Uiso 1 1 calc R U . . .
N2 N 0.737(4) 1.057(4) 0.110(5) 0.756(5) Uani 1 1 d D U . . .
C13 C 0.683(6) 1.100(5) 0.184(6) 0.756(5) Uani 1 1 d D U . . .
H13A H 0.6107 1.0721 0.2116 0.907 Uiso 1 1 calc R U . . .
H13B H 0.6498 1.1503 0.1644 0.907 Uiso 1 1 calc R U . . .
C14 C 0.798(9) 1.111(6) 0.249(6) 0.756(5) Uani 1 1 d D U . . .
H14A H 0.7976 1.0705 0.2938 0.907 Uiso 1 1 calc R U . . .
H14B H 0.7933 1.1610 0.2779 0.907 Uiso 1 1 calc R U . . .
C15 C 0.920(6) 1.105(5) 0.191(7) 0.756(5) Uani 1 1 d D U . . .
H15A H 0.9377 1.1536 0.1614 0.907 Uiso 1 1 calc R U . . .
H15B H 0.9983 1.0899 0.2257 0.907 Uiso 1 1 calc R U . . .
C16 C 0.880(5) 1.043(5) 0.127(6) 0.756(5) Uani 1 1 d D U . . .
H16A H 0.9305 1.0466 0.0727 0.907 Uiso 1 1 calc R U . . .
H16B H 0.8936 0.9916 0.1524 0.907 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
Br1 Cd1 2.567(9) . ?
Cd1 Br3 2.583(9) . ?
Cd1 Br2 2.587(11) . ?
Cd1 Br4 2.635(9) . ?
C1 N1 1.465(9) . ?
C1 C2 1.489(10) . ?
C2 C3 1.495(10) . ?
C3 C4 1.504(10) . ?
C4 N1 1.472(9) . ?
N1 C8 1.468(9) . ?
N1 C5 1.470(9) . ?
C5 C6 1.501(10) . ?
C6 C7 1.503(10) . ?
C7 C8 1.494(10) . ?
C9 N2 1.47(2) . ?
C9 C10 1.50(2) . ?
C10 C11 1.48(2) . ?
C11 C12 1.50(2) . ?
C12 N2 1.47(2) . ?
N2 C13 1.46(2) . ?
N2 C16 1.47(2) . ?
C13 C14 1.51(2) . ?
C14 C15 1.51(2) . ?
C15 C16 1.50(2) . ?

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 Cd1 Br3 116.0(5) . . ?
Br1 Cd1 Br2 102.6(5) . . ?
Br3 Cd1 Br2 102.6(5) . . ?
Br1 Cd1 Br4 110.8(3) . . ?
Br3 Cd1 Br4 110.3(3) . . ?
Br2 Cd1 Br4 114.2(4) . . ?
N1 C1 C2 106.9(6) . . ?
C1 C2 C3 105.1(8) . . ?
C2 C3 C4 103.3(9) . . ?
N1 C4 C3 104.4(8) . . ?
C1 N1 C8 110.5(8) . . ?
C1 N1 C5 110.2(8) . . ?
C8 N1 C5 108.3(5) . . ?
C1 N1 C4 107.9(6) . . ?
C8 N1 C4 110.0(8) . . ?
C5 N1 C4 110.0(8) . . ?
N1 C5 C6 105.1(8) . . ?
C5 C6 C7 103.2(9) . . ?
C8 C7 C6 103.8(9) . . ?
N1 C8 C7 106.4(7) . . ?
N2 C9 C10 102(2) . . ?
C11 C10 C9 106(2) . . ?
C10 C11 C12 105.7(19) . . ?
N2 C12 C11 104(2) . . ?
C13 N2 C16 108.1(18) . . ?
C13 N2 C12 112(3) . . ?
C16 N2 C12 111(3) . . ?
C13 N2 C9 112(3) . . ?
C16 N2 C9 110(3) . . ?
C12 N2 C9 103(2) . . ?
N2 C13 C14 106(2) . . ?
C13 C14 C15 103(2) . . ?
C16 C15 C14 102(2) . . ?
N2 C16 C15 105(2) . . ?

_refine_diff_density_max         1.387
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.186




# start Validation Reply Form
_vrf_RFACG01_1                   
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_RFACR01_1                   
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT020_1                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.274 Report
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT026_1                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         25 %     
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.30 Report
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.67 Report
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd1 Check 
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.10417 Ang.  
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the high-angle has few peaks
;
_vrf_PLAT149_1                   
;
PROBLEM: s.u. on the   beta   Angle is Too Large ........       0.06 Degree
RESPONSE: The diffraction data quality is not so well
;
_vrf_PLAT250_1                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.4 Note  
RESPONSE: There are some disorders in the crystal structure and the consistency of the temperature factor is not so well
;
_vrf_PLAT411_1                   
;
PROBLEM: Short Inter H...H Contact  H6A    ..  H7B     ..       1.83 Ang.  
RESPONSE: There are some disorders in the crystal structure
;
_vrf_PLAT601_1                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        134 Ang3  
RESPONSE: The value of mean(I/sigma) is low, the diffraction intensity is weak and the solvent is almost invisible
;
# end Validation Reply Form

