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#$Date: 2023-05-05 05:52:57 +0300 (Fri, 05 May 2023) $
#$Revision: 283381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062390
loop_
_publ_author_name
'Dakhlaoui, Imen'
'Karoui, Karim'
'Hajlaoui, Fadhel'
'Zaghrioui, Mustapha'
'Audebrand, Nathalie'
'Dallon, Marie'
'Jomni, Fathi'
_publ_section_title
;
 A new supramolecular semiconductor palladium(ii) complex
 [(CH3)3N(CH2)3Br]2Pd2Cl6: structural study, optical and electrical
 properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8042
_journal_page_last               8049
_journal_paper_doi               10.1039/D3NJ00851G
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H30 Br2 Cl6 N2 Pd2'
_chemical_formula_sum            'C12 H30 Br2 Cl6 N2 Pd2'
_chemical_formula_weight         787.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.129(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.469(4)
_cell_length_b                   8.7255(14)
_cell_length_c                   13.948(2)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2624
_cell_measurement_theta_min      2.8872
_cell_measurement_wavelength     0.710730
_cell_volume                     2481.2(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0281811
_diffrn_orient_matrix_UB_12      0.0009887
_diffrn_orient_matrix_UB_13      -0.0466695
_diffrn_orient_matrix_UB_21      -0.0624404
_diffrn_orient_matrix_UB_22      -0.0386296
_diffrn_orient_matrix_UB_23      0.0140734
_diffrn_orient_matrix_UB_31      -0.0220971
_diffrn_orient_matrix_UB_32      0.1078959
_diffrn_orient_matrix_UB_33      0.0054663
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17570
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         0.999
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.749
_refine_diff_density_min         -2.844
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.1114
_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)+181.4078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                4996
_reflns_number_total             5682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj00851g2.cif
_cod_data_source_block           NA20_04
_cod_depositor_comments          'Adding full bibliography for 7062390.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062390
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'
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 0.27354(10) 1.0369(3) 0.69541(15) 0.0393(5) Uani 1 1 d . . . . .
N1 N 0.3529(6) 0.9442(15) 1.0181(10) 0.017(3) Uani 1 1 d . . . . .
C1 C 0.3634(8) 1.065(2) 0.7520(12) 0.029(4) Uani 1 1 d . . . . .
H1A H 0.390050 0.975566 0.736062 0.034 Uiso 1 1 calc R U . . .
H1B H 0.382279 1.157195 0.723545 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3670(10) 1.084(2) 0.8617(12) 0.032(4) Uani 1 1 d . . . . .
H2A H 0.413106 1.102048 0.886692 0.038 Uiso 1 1 calc R U . . .
H2B H 0.341001 1.174496 0.877506 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3418(8) 0.9464(19) 0.9106(11) 0.021(3) Uani 1 1 d . . . . .
H3A H 0.362634 0.854096 0.885479 0.026 Uiso 1 1 calc R U . . .
H3B H 0.294039 0.938332 0.892502 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3159(8) 1.074(2) 1.0603(12) 0.024(4) Uani 1 1 d . . . . .
H4A H 0.310095 1.051646 1.127830 0.036 Uiso 1 1 calc R U . . .
H4B H 0.272832 1.084998 1.024136 0.036 Uiso 1 1 calc R U . . .
H4C H 0.340712 1.169404 1.056117 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4242(7) 0.9557(19) 1.0539(11) 0.019(3) Uani 1 1 d . . . . .
H5A H 0.449578 0.882475 1.018992 0.029 Uiso 1 1 calc R U . . .
H5B H 0.429641 0.932281 1.122886 0.029 Uiso 1 1 calc R U . . .
H5C H 0.439929 1.059879 1.043201 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3267(9) 0.799(2) 1.0554(14) 0.029(4) Uani 1 1 d . . . . .
H6A H 0.349967 0.712066 1.030077 0.043 Uiso 1 1 calc R U . . .
H6B H 0.279812 0.791255 1.034851 0.043 Uiso 1 1 calc R U . . .
H6C H 0.333158 0.798958 1.125881 0.043 Uiso 1 1 calc R U . . .
Pd1 Pd -0.07999(7) 0.45581(15) 1.50458(10) 0.0244(3) Uani 1 1 d . . . . .
Cl1 Cl -0.1586(2) 0.5324(5) 1.5987(3) 0.0252(9) Uani 1 1 d . . . . .
Cl2 Cl -0.1497(2) 0.2933(5) 1.4205(3) 0.0245(8) Uani 1 1 d . . . . .
Cl3 Cl 0.0043(3) 0.3859(8) 1.4127(5) 0.061(2) Uani 1 1 d . . . . .
Pd2 Pd 0.46103(6) 0.57137(14) 0.89567(9) 0.0166(3) Uani 1 1 d . . . . .
Cl4 Cl 0.36012(19) 0.5335(6) 0.8172(3) 0.0284(9) Uani 1 1 d . . . . .
Cl5 Cl 0.4865(2) 0.7496(5) 0.7871(3) 0.0255(9) Uani 1 1 d . . . . .
Cl6 Cl 0.56230(19) 0.6010(5) 0.9840(3) 0.0246(9) Uani 1 1 d . . . . .
Br2A Br -0.0409(2) 0.6742(5) 0.8954(3) 0.0447(15) Uani 0.531(8) 1 d . . P A -1
C7A C -0.018(2) 0.503(5) 0.812(3) 0.037(10) Uani 0.531(8) 1 d . U P A -1
H7A H -0.022935 0.404743 0.845418 0.045 Uiso 0.531(8) 1 calc R U P A -1
H7B H -0.048337 0.502750 0.752190 0.045 Uiso 0.531(8) 1 calc R U P A -1
C8A C 0.0507(15) 0.521(4) 0.787(2) 0.024(7) Uani 0.531(8) 1 d . U P A -1
H8A H 0.051038 0.503608 0.716466 0.029 Uiso 0.531(8) 1 calc R U P A -1
H8B H 0.064112 0.628420 0.799343 0.029 Uiso 0.531(8) 1 calc R U P A -1
C9A C 0.0897(15) 0.444(4) 0.825(2) 0.024(7) Uani 0.531(8) 1 d . U P A -1
H9A H 0.091013 0.350375 0.784502 0.028 Uiso 0.531(8) 1 calc R U P A -1
H9B H 0.072068 0.411205 0.885364 0.028 Uiso 0.531(8) 1 calc R U P A -1
N2A N 0.171(2) 0.494(5) 0.855(3) 0.011(10) Uani 0.531(8) 1 d . U P A -1
C10A C 0.183(3) 0.657(8) 0.840(5) 0.03(2) Uani 0.531(8) 1 d . U P A -1
H10A H 0.172960 0.715134 0.896684 0.045 Uiso 0.531(8) 1 calc R U P A -1
H10B H 0.154678 0.692473 0.783609 0.045 Uiso 0.531(8) 1 calc R U P A -1
H10C H 0.228914 0.671658 0.828291 0.045 Uiso 0.531(8) 1 calc R U P A -1
C11A C 0.200(2) 0.387(6) 0.782(3) 0.017(10) Uani 0.531(8) 1 d . U P A -1
H11A H 0.244076 0.421811 0.770982 0.025 Uiso 0.531(8) 1 calc R U P A -1
H11B H 0.171978 0.390664 0.720542 0.025 Uiso 0.531(8) 1 calc R U P A -1
H11C H 0.201541 0.282136 0.806199 0.025 Uiso 0.531(8) 1 calc R U P A -1
C12A C 0.1850(19) 0.441(4) 0.948(2) 0.025(7) Uani 0.531(8) 1 d . U P A -1
H12A H 0.232695 0.437523 0.962551 0.038 Uiso 0.531(8) 1 calc R U P A -1
H12B H 0.166795 0.337873 0.953557 0.038 Uiso 0.531(8) 1 calc R U P A -1
H12C H 0.165782 0.509960 0.993084 0.038 Uiso 0.531(8) 1 calc R U P A -1
Br2B Br -0.0913(2) 0.6438(5) 0.8733(3) 0.0337(14) Uani 0.469(8) 1 d . . P A -2
C7B C -0.0268(18) 0.499(4) 0.844(3) 0.018(8) Uani 0.469(8) 1 d . U P A -2
H7C H -0.031999 0.403799 0.881602 0.022 Uiso 0.469(8) 1 calc R U P A -2
H7D H -0.032711 0.472595 0.774904 0.022 Uiso 0.469(8) 1 calc R U P A -2
C8B C 0.0429(16) 0.566(4) 0.869(2) 0.018(6) Uani 0.469(8) 1 d . U P A -2
H8C H 0.048426 0.648661 0.822040 0.022 Uiso 0.469(8) 1 calc R U P A -2
H8D H 0.042068 0.616820 0.932757 0.022 Uiso 0.469(8) 1 calc R U P A -2
C9B C 0.0992(12) 0.481(4) 0.874(2) 0.013(6) Uani 0.469(8) 1 d D U P A -2
H9C H 0.107584 0.461084 0.944002 0.016 Uiso 0.469(8) 1 calc R U P A -2
H9D H 0.083551 0.381899 0.846129 0.016 Uiso 0.469(8) 1 calc R U P A -2
N2B N 0.161(3) 0.490(7) 0.846(4) 0.019(15) Uani 0.469(8) 1 d . U P A -2
C10B C 0.185(3) 0.651(7) 0.826(5) 0.011(14) Uani 0.469(8) 1 d D U P A -2
H10D H 0.157156 0.697231 0.773124 0.017 Uiso 0.469(8) 1 calc R U P A -2
H10E H 0.230605 0.646338 0.807761 0.017 Uiso 0.469(8) 1 calc R U P A -2
H10F H 0.184169 0.714150 0.883875 0.017 Uiso 0.469(8) 1 calc R U P A -2
C11B C 0.186(2) 0.397(7) 0.774(4) 0.019(13) Uani 0.469(8) 1 d D U P A -2
H11D H 0.166667 0.293926 0.776482 0.028 Uiso 0.469(8) 1 calc R U P A -2
H11E H 0.233719 0.389290 0.785641 0.028 Uiso 0.469(8) 1 calc R U P A -2
H11F H 0.174271 0.441760 0.710487 0.028 Uiso 0.469(8) 1 calc R U P A -2
C12B C 0.2127(16) 0.442(5) 0.942(3) 0.019(7) Uani 0.469(8) 1 d D U P A -2
H12D H 0.203277 0.505762 0.996777 0.029 Uiso 0.469(8) 1 calc R U P A -2
H12E H 0.258076 0.459761 0.927020 0.029 Uiso 0.469(8) 1 calc R U P A -2
H12F H 0.206759 0.334102 0.957152 0.029 Uiso 0.469(8) 1 calc R U P A -2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 N1 C3 109.5(13) . . ?
C6 N1 C5 108.1(13) . . ?
C3 N1 C5 112.8(13) . . ?
C6 N1 C4 107.0(13) . . ?
C3 N1 C4 110.1(13) . . ?
C5 N1 C4 109.1(12) . . ?
C2 C1 Br1 112.1(13) . . ?
C2 C1 H1A 109.2 . . ?
Br1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
Br1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 112.6(16) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 N1 116.1(13) . . ?
C2 C3 H3A 108.3 . . ?
N1 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
N1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl2 Pd1 Cl1 92.14(16) . . ?
Cl2 Pd1 Cl3 176.91(19) . 3_568 ?
Cl1 Pd1 Cl3 90.78(17) . 3_568 ?
Cl2 Pd1 Cl3 90.84(17) . . ?
Cl1 Pd1 Cl3 177.02(18) . . ?
Cl3 Pd1 Cl3 86.23(18) 3_568 . ?
Pd1 Cl3 Pd1 93.77(18) 3_568 . ?
Cl5 Pd2 Cl4 91.81(16) . . ?
Cl5 Pd2 Cl6 91.74(15) . . ?
Cl4 Pd2 Cl6 176.39(16) . . ?
Cl5 Pd2 Cl6 176.04(17) . 3_667 ?
Cl4 Pd2 Cl6 90.97(15) . 3_667 ?
Cl6 Pd2 Cl6 85.45(14) . 3_667 ?
Pd2 Cl6 Pd2 94.55(14) . 3_667 ?
C8A C7A Br2A 110(3) . . ?
C8A C7A H7A 109.7 . . ?
Br2A C7A H7A 109.7 . . ?
C8A C7A H7B 109.7 . . ?
Br2A C7A H7B 109.7 . . ?
H7A C7A H7B 108.2 . . ?
C9A C8A C7A 118(4) . . ?
C9A C8A H8A 107.8 . . ?
C7A C8A H8A 107.8 . . ?
C9A C8A H8B 107.8 . . ?
C7A C8A H8B 107.8 . . ?
H8A C8A H8B 107.2 . . ?
C8A C9A N2A 126(3) . . ?
C8A C9A H9A 105.9 . . ?
N2A C9A H9A 105.9 . . ?
C8A C9A H9B 105.9 . . ?
N2A C9A H9B 105.9 . . ?
H9A C9A H9B 106.3 . . ?
C12A N2A C10A 116(5) . . ?
C12A N2A C11A 111(4) . . ?
C10A N2A C11A 114(4) . . ?
C12A N2A C9A 106(3) . . ?
C10A N2A C9A 112(4) . . ?
C11A N2A C9A 96(3) . . ?
N2A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C8B C7B Br2B 110(2) . . ?
C8B C7B H7C 109.7 . . ?
Br2B C7B H7C 109.7 . . ?
C8B C7B H7D 109.7 . . ?
Br2B C7B H7D 109.7 . . ?
H7C C7B H7D 108.2 . . ?
C9B C8B C7B 124(3) . . ?
C9B C8B H8C 106.3 . . ?
C7B C8B H8C 106.3 . . ?
C9B C8B H8D 106.3 . . ?
C7B C8B H8D 106.3 . . ?
H8C C8B H8D 106.4 . . ?
N2B C9B C8B 139(4) . . ?
N2B C9B H9C 102.3 . . ?
C8B C9B H9C 102.3 . . ?
N2B C9B H9D 102.3 . . ?
C8B C9B H9D 102.3 . . ?
H9C C9B H9D 104.9 . . ?
C9B N2B C11B 125(5) . . ?
C9B N2B C10B 116(5) . . ?
C11B N2B C10B 105(5) . . ?
C9B N2B C12B 107(4) . . ?
C11B N2B C12B 101(4) . . ?
C10B N2B C12B 101(4) . . ?
N2B C10B H10D 109.5 . . ?
N2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
N2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B H12D 109.5 . . ?
N2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 C1 1.950(17) . ?
N1 C6 1.49(2) . ?
N1 C3 1.50(2) . ?
N1 C5 1.503(18) . ?
N1 C4 1.51(2) . ?
C1 C2 1.53(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.49(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Pd1 Cl2 2.264(4) . ?
Pd1 Cl1 2.267(4) . ?
Pd1 Cl3 2.306(5) 3_568 ?
Pd1 Cl3 2.321(5) . ?
Pd2 Cl5 2.264(4) . ?
Pd2 Cl4 2.273(4) . ?
Pd2 Cl6 2.329(4) . ?
Pd2 Cl6 2.335(4) 3_667 ?
Br2A C7A 1.97(5) . ?
C7A C8A 1.49(5) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C9A 1.14(4) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A N2A 1.73(6) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
N2A C12A 1.37(6) . ?
N2A C10A 1.46(8) . ?
N2A C11A 1.55(6) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
Br2B C7B 1.90(4) . ?
C7B C8B 1.55(5) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B C9B 1.37(4) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B N2B 1.37(6) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
N2B C11B 1.42(7) . ?
N2B C10B 1.52(8) . ?
N2B C12B 1.68(6) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
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
Br1 C1 C2 C3 61(2) . . . . ?
C1 C2 C3 N1 170.9(15) . . . . ?
C6 N1 C3 C2 -178.6(16) . . . . ?
C5 N1 C3 C2 -58.1(19) . . . . ?
C4 N1 C3 C2 64.0(19) . . . . ?
Br2A C7A C8A C9A 104(4) . . . . ?
C7A C8A C9A N2A -147(4) . . . . ?
C8A C9A N2A C12A 136(4) . . . . ?
C8A C9A N2A C10A 8(6) . . . . ?
C8A C9A N2A C11A -110(4) . . . . ?
Br2B C7B C8B C9B 167(3) . . . . ?
C7B C8B C9B N2B 136(5) . . . . ?
C8B C9B N2B C11B -112(7) . . . . ?
C8B C9B N2B C10B 21(8) . . . . ?
C8B C9B N2B C12B 132(5) . . . . ?
