# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_NA20_04
_database_code_depnum_ccdc_archive 'CCDC 2130567'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Univ  Rennes, CNRS, ISCR 
France
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 novembre 2020                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H30 Br2 Cl6 N2 Pd2'
_chemical_formula_sum            'C12 H30 Br2 Cl6 N2 Pd2'
_chemical_formula_weight         787.70
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   20.469(4)
_cell_length_b                   8.7255(14)
_cell_length_c                   13.948(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.129(5)
_cell_angle_gamma                90
_cell_volume                     2481.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6183
_cell_measurement_theta_min      2.8872
_cell_measurement_theta_max      27.2624
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0281811
_diffrn_orient_matrix_UB_21      -0.0624404
_diffrn_orient_matrix_UB_31      -0.0220971
_diffrn_orient_matrix_UB_12      0.0009887
_diffrn_orient_matrix_UB_22      -0.0386296
_diffrn_orient_matrix_UB_32      0.1078959
_diffrn_orient_matrix_UB_13      -0.0466695
_diffrn_orient_matrix_UB_23      0.0140734
_diffrn_orient_matrix_UB_33      0.0054663


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1520
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_T_max  0.450

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0486
_diffrn_reflns_av_r_equivalents  0.0400
_diffrn_reflns_number            17570
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.999
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             5682
_reflns_number_gt                4996
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+181.4078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5682
_refine_ls_number_parameters     294
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.2571
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.749
_refine_diff_density_min         -2.844
_refine_diff_density_rms         0.332

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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_
_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



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 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_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_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) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR NA20_04                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
