#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133289.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_7133289
loop_
_publ_author_name
'Kumar, Shashi'
'Singh, Dushyant'
'Rit, Arnab'
_publ_section_title
;
 Cooperativity between metal centers in homobimetallic PdII-NHC
 complexes: catalytic potential towards hydrodefluorination.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7761
_journal_page_last               7764
_journal_paper_doi               10.1039/d4cc02185a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C28 H33 Br4 Cl2 N6 O0.5 Pd2'
_chemical_formula_weight         1064.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-14 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.068(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.200(2)
_cell_length_b                   8.5804(6)
_cell_length_c                   28.6903(18)
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.84
_cell_volume                     7178.0(8)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            146462
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         3.270
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    5.634
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²+26.3868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6737
_reflns_number_total             7890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02185a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
         Adding full bibliography for 7133289.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H66 Br8 Cl4 N12 O Pd4'
_cod_original_formula_weight         2129.88
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7133289
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.625
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.51360(13) 0.6883(5) 0.37243(14) 0.0429(9) Uani 1 1 d . . . . .
C2 C 0.57131(13) 0.7967(4) 0.33540(13) 0.0374(8) Uani 1 1 d . . . . .
C3 C 0.60615(12) 0.8300(4) 0.30599(12) 0.0373(8) Uani 1 1 d . . . . .
H3 H 0.612547 0.766087 0.280982 0.045 Uiso 1 1 calc R U . . .
C4 C 0.63058(12) 0.9634(4) 0.31615(13) 0.0365(7) Uani 1 1 d . . . . .
C5 C 0.62150(14) 1.0610(5) 0.35351(14) 0.0429(9) Uani 1 1 d . . . . .
H5 H 0.639113 1.150100 0.358963 0.051 Uiso 1 1 calc R U . . .
C6 C 0.58653(14) 1.0262(5) 0.38246(15) 0.0454(9) Uani 1 1 d . . . . .
H6 H 0.579773 1.091113 0.407128 0.054 Uiso 1 1 calc R U . . .
C7 C 0.56188(13) 0.8900(5) 0.37313(14) 0.0403(8) Uani 1 1 d . . . . .
C8 C 0.50627(18) 0.8770(7) 0.43811(18) 0.0626(13) Uani 1 1 d . . . . .
H8A H 0.530079 0.927761 0.457496 0.075 Uiso 1 1 calc R U . . .
H8B H 0.495026 0.789078 0.455399 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4680(2) 0.9887(9) 0.4281(3) 0.095(2) Uani 1 1 d . . . . .
H9A H 0.456140 1.023024 0.456884 0.142 Uiso 1 1 calc R U . . .
H9B H 0.479178 1.076910 0.411472 0.142 Uiso 1 1 calc R U . . .
H9C H 0.444147 0.938313 0.409376 0.142 Uiso 1 1 calc R U . . .
C10 C 0.54131(19) 0.5395(6) 0.30420(17) 0.0596(12) Uani 1 1 d . . . . .
H10A H 0.545072 0.576731 0.272713 0.072 Uiso 1 1 calc R U . . .
H10B H 0.512146 0.485457 0.304430 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5792(3) 0.4276(7) 0.3174(2) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.578408 0.342182 0.295800 0.132 Uiso 1 1 calc R U . . .
H11B H 0.608183 0.480041 0.316660 0.132 Uiso 1 1 calc R U . . .
H11C H 0.575269 0.388801 0.348365 0.132 Uiso 1 1 calc R U . . .
C12 C 0.66448(15) 0.9991(5) 0.23848(13) 0.0434(8) Uani 1 1 d . . . . .
H12 H 0.638581 0.975562 0.219497 0.052 Uiso 1 1 calc R U . . .
C13 C 0.70605(15) 1.0366(5) 0.22438(13) 0.0428(9) Uani 1 1 d . . . . .
H13 H 0.714514 1.044317 0.193676 0.051 Uiso 1 1 calc R U . . .
C14 C 0.71083(13) 1.0388(4) 0.30272(12) 0.0339(7) Uani 1 1 d . . . . .
C15 C 0.78311(14) 1.0997(5) 0.26358(15) 0.0461(9) Uani 1 1 d . . . . .
H15A H 0.791616 1.165046 0.290237 0.055 Uiso 1 1 calc R U . . .
H15B H 0.788692 1.158142 0.235517 0.055 Uiso 1 1 calc R U . . .
C16 C 0.81217(16) 0.9571(6) 0.2652(2) 0.0630(12) Uani 1 1 d . . . . .
H16A H 0.843881 0.986385 0.264813 0.094 Uiso 1 1 calc R U . . .
H16B H 0.807151 0.899926 0.293204 0.094 Uiso 1 1 calc R U . . .
H16C H 0.804230 0.893027 0.238523 0.094 Uiso 1 1 calc R U . . .
C17 C 0.80585(17) 1.1461(6) 0.44134(16) 0.0546(11) Uani 1 1 d . . . . .
H17 H 0.818325 1.194240 0.415890 0.066 Uiso 1 1 calc R U . . .
C18 C 0.82697(18) 1.1656(6) 0.48505(18) 0.0630(12) Uani 1 1 d . . . . .
C19 C 0.8093(2) 1.0946(8) 0.52272(18) 0.0762(16) Uani 1 1 d . . . . .
H19 H 0.822960 1.107405 0.552493 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7711(2) 1.0046(9) 0.51560(18) 0.0790(17) Uani 1 1 d . . . . .
H20 H 0.758623 0.953776 0.540566 0.095 Uiso 1 1 calc R U . . .
C21 C 0.75118(18) 0.9892(7) 0.47129(15) 0.0592(12) Uani 1 1 d . . . . .
H21 H 0.725150 0.927361 0.466880 0.071 Uiso 1 1 calc R U . . .
C22 C 0.40918(15) 0.3689(6) 0.45772(17) 0.0534(10) Uani 1 1 d . . . . .
H22 H 0.429360 0.415380 0.479725 0.064 Uiso 1 1 calc R U . . .
C23 C 0.37604(16) 0.2696(6) 0.47209(19) 0.0615(12) Uani 1 1 d . . . . .
C24 C 0.34632(19) 0.1984(8) 0.4406(2) 0.0834(18) Uani 1 1 d . . . . .
H24 H 0.324058 0.129686 0.450179 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3504(2) 0.2314(9) 0.3950(2) 0.092(2) Uani 1 1 d . . . . .
H25 H 0.330825 0.184711 0.372505 0.110 Uiso 1 1 calc R U . . .
C26 C 0.38323(18) 0.3331(8) 0.3820(2) 0.0752(16) Uani 1 1 d . . . . .
H26 H 0.384838 0.356435 0.350524 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5223(4) 0.0653(16) 0.2211(4) 0.153(5) Uani 1 1 d D . . . .
H27A H 0.500862 0.007350 0.200743 0.183 Uiso 1 1 calc R U . . .
H27B H 0.542093 -0.006625 0.238806 0.183 Uiso 1 1 calc R U . . .
C28 C 0.5479(5) 0.1760(14) 0.1959(5) 0.173(5) Uani 1 1 d D . . . .
H28A H 0.565760 0.122471 0.173798 0.260 Uiso 1 1 calc R U . . .
H28B H 0.527192 0.246903 0.179727 0.260 Uiso 1 1 calc R U . . .
H28C H 0.567944 0.233091 0.217348 0.260 Uiso 1 1 calc R U . . .
N1 N 0.54060(11) 0.6729(4) 0.33594(11) 0.0419(7) Uani 1 1 d . . . . .
N2 N 0.52600(12) 0.8201(4) 0.39497(12) 0.0453(8) Uani 1 1 d . . . . .
N3 N 0.66757(10) 1.0021(4) 0.28717(10) 0.0363(6) Uani 1 1 d . . . . .
N4 N 0.73401(11) 1.0616(4) 0.26406(10) 0.0363(6) Uani 1 1 d . . . . .
N5 N 0.76791(12) 1.0599(4) 0.43445(11) 0.0455(8) Uani 1 1 d . . . . .
N6 N 0.41286(12) 0.4001(5) 0.41212(14) 0.0517(9) Uani 1 1 d . . . . .
Cl1 Cl 0.87597(7) 1.2796(3) 0.49049(7) 0.1118(7) Uani 1 1 d . . . . .
Cl2 Cl 0.37222(6) 0.2348(3) 0.53140(6) 0.0954(5) Uani 1 1 d . . . . .
Br1 Br 0.72880(2) 0.76623(5) 0.37019(2) 0.05267(12) Uani 1 1 d . . . . .
Br2 Br 0.73391(2) 1.32929(5) 0.36254(2) 0.06447(15) Uani 1 1 d . . . . .
Br3 Br 0.41264(2) 0.68736(8) 0.33580(2) 0.08176(19) Uani 1 1 d . . . . .
Br4 Br 0.52285(2) 0.41094(7) 0.43829(2) 0.06397(14) Uani 1 1 d . . . . .
Pd1 Pd 0.73615(2) 1.04765(3) 0.36708(2) 0.03480(8) Uani 1 1 d . . . . .
Pd2 Pd 0.46508(2) 0.54796(4) 0.39014(2) 0.04539(9) Uani 1 1 d . . . . .
O1 O 0.500000 0.1682(17) 0.250000 0.173(4) Uani 1 2 d S T P . .
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N2 C1 N1 107.6(3) . . ?
N2 C1 Pd2 125.2(3) . . ?
N1 C1 Pd2 127.2(3) . . ?
C3 C2 C7 122.7(4) . . ?
C3 C2 N1 131.2(3) . . ?
C7 C2 N1 106.1(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 H3 122.2 . . ?
C2 C3 H3 122.2 . . ?
C3 C4 C5 123.1(3) . . ?
C3 C4 N3 117.9(3) . . ?
C5 C4 N3 119.0(3) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C2 106.9(3) . . ?
N2 C7 C6 132.3(4) . . ?
C2 C7 C6 120.9(4) . . ?
N2 C8 C9 111.9(5) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 112.2(5) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N3 106.7(3) . . ?
C13 C12 H12 126.7 . . ?
N3 C12 H12 126.7 . . ?
C12 C13 N4 107.1(3) . . ?
C12 C13 H13 126.5 . . ?
N4 C13 H13 126.5 . . ?
N4 C14 N3 105.3(3) . . ?
N4 C14 Pd1 126.3(3) . . ?
N3 C14 Pd1 128.3(3) . . ?
N4 C15 C16 111.8(4) . . ?
N4 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N4 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 121.9(5) . . ?
N5 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 Cl1 121.7(4) . . ?
C17 C18 Cl1 118.5(4) . . ?
C20 C19 C18 118.4(5) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N5 C21 C20 122.2(5) . . ?
N5 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N6 C22 C23 120.7(5) . . ?
N6 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 Cl2 120.0(4) . . ?
C22 C23 Cl2 119.0(4) . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N6 C26 C25 123.1(6) . . ?
N6 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
O1 C27 C28 98.8(12) . . ?
O1 C27 H27A 112.0 . . ?
C28 C27 H27A 112.0 . . ?
O1 C27 H27B 112.0 . . ?
C28 C27 H27B 112.0 . . ?
H27A C27 H27B 109.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 C10 126.0(4) . . ?
C2 N1 C10 124.0(3) . . ?
C1 N2 C7 109.7(3) . . ?
C1 N2 C8 125.1(4) . . ?
C7 N2 C8 125.1(4) . . ?
C14 N3 C12 110.1(3) . . ?
C14 N3 C4 125.4(3) . . ?
C12 N3 C4 124.4(3) . . ?
C14 N4 C13 110.9(3) . . ?
C14 N4 C15 125.0(3) . . ?
C13 N4 C15 124.1(3) . . ?
C21 N5 C17 118.0(4) . . ?
C21 N5 Pd1 122.9(3) . . ?
C17 N5 Pd1 119.0(3) . . ?
C26 N6 C22 117.7(4) . . ?
C26 N6 Pd2 121.7(4) . . ?
C22 N6 Pd2 120.5(3) . . ?
C14 Pd1 N5 175.99(14) . . ?
C14 Pd1 Br2 88.86(10) . . ?
N5 Pd1 Br2 90.50(10) . . ?
C14 Pd1 Br1 88.08(10) . . ?
N5 Pd1 Br1 92.96(10) . . ?
Br2 Pd1 Br1 173.36(2) . . ?
C1 Pd2 N6 177.60(16) . . ?
C1 Pd2 Br4 87.42(12) . . ?
N6 Pd2 Br4 91.72(10) . . ?
C1 Pd2 Br3 88.32(12) . . ?
N6 Pd2 Br3 92.69(10) . . ?
Br4 Pd2 Br3 174.29(3) . . ?
C27 O1 C27 101.5(16) . 2_655 ?
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
C1 N2 1.343(5) . ?
C1 N1 1.350(5) . ?
C1 Pd2 1.947(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.386(5) . ?
C2 N1 1.391(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 N3 1.437(5) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 N2 1.386(5) . ?
C8 N2 1.476(5) . ?
C8 C9 1.487(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.463(5) . ?
C10 C11 1.499(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.339(6) . ?
C12 N3 1.395(5) . ?
C12 H12 0.9300 . ?
C13 N4 1.381(5) . ?
C13 H13 0.9300 . ?
C14 N4 1.344(4) . ?
C14 N3 1.354(5) . ?
C14 Pd1 1.953(4) . ?
C15 N4 1.471(5) . ?
C15 C16 1.488(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N5 1.338(6) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(8) . ?
C18 Cl1 1.734(6) . ?
C19 C20 1.362(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9300 . ?
C21 N5 1.334(6) . ?
C21 H21 0.9300 . ?
C22 N6 1.345(6) . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(8) . ?
C23 Cl2 1.737(5) . ?
C24 C25 1.349(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(8) . ?
C25 H25 0.9300 . ?
C26 N6 1.320(6) . ?
C26 H26 0.9300 . ?
C27 O1 1.397(12) . ?
C27 C28 1.428(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N5 Pd1 2.101(3) . ?
N6 Pd2 2.106(4) . ?
Br1 Pd1 2.4262(5) . ?
Br2 Pd1 2.4208(6) . ?
Br3 Pd2 2.4394(6) . ?
Br4 Pd2 2.4263(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9C Br3 0.96 3.12 3.982(7) 150.3 . yes
C11 H11C Br4 0.96 3.08 3.919(6) 147.5 . yes
C13 H13 Br2 0.93 2.92 3.595(4) 130.4 4_645 yes
C15 H15A Br2 0.97 3.08 3.800(4) 132.0 . yes
C16 H16C Br2 0.96 3.10 3.989(5) 154.9 4_645 yes
C19 H19 Br2 0.93 3.07 3.647(5) 121.8 7_676 yes
C22 H22 Br4 0.93 3.06 3.972(5) 167.9 5_666 yes
C25 H25 Br1 0.93 3.06 3.596(6) 118.6 3_445 yes
C26 H26 Br3 0.93 2.99 3.444(6) 111.7 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 -0.9(6) . . . . ?
N1 C2 C3 C4 -179.1(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 N3 179.1(3) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
N3 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C3 C2 C7 N2 -178.7(4) . . . . ?
N1 C2 C7 N2 -0.1(4) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
N1 C2 C7 C6 -179.4(4) . . . . ?
C5 C6 C7 N2 178.9(4) . . . . ?
C5 C6 C7 C2 -2.1(6) . . . . ?
N3 C12 C13 N4 0.2(5) . . . . ?
N5 C17 C18 C19 0.5(8) . . . . ?
N5 C17 C18 Cl1 -179.9(4) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
Cl1 C18 C19 C20 -178.9(5) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C19 C20 C21 N5 0.0(10) . . . . ?
N6 C22 C23 C24 0.8(8) . . . . ?
N6 C22 C23 Cl2 -179.2(4) . . . . ?
C22 C23 C24 C25 -1.0(10) . . . . ?
Cl2 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C24 C25 C26 N6 1.9(12) . . . . ?
N2 C1 N1 C2 0.7(5) . . . . ?
Pd2 C1 N1 C2 -179.5(3) . . . . ?
N2 C1 N1 C10 174.8(4) . . . . ?
Pd2 C1 N1 C10 -5.4(6) . . . . ?
C3 C2 N1 C1 178.1(4) . . . . ?
C7 C2 N1 C1 -0.3(4) . . . . ?
C3 C2 N1 C10 3.8(7) . . . . ?
C7 C2 N1 C10 -174.6(4) . . . . ?
C11 C10 N1 C1 -97.5(5) . . . . ?
C11 C10 N1 C2 75.9(6) . . . . ?
N1 C1 N2 C7 -0.8(5) . . . . ?
Pd2 C1 N2 C7 179.4(3) . . . . ?
N1 C1 N2 C8 -177.4(4) . . . . ?
Pd2 C1 N2 C8 2.8(6) . . . . ?
C2 C7 N2 C1 0.6(5) . . . . ?
C6 C7 N2 C1 179.7(5) . . . . ?
C2 C7 N2 C8 177.2(4) . . . . ?
C6 C7 N2 C8 -3.7(7) . . . . ?
C9 C8 N2 C1 -94.1(6) . . . . ?
C9 C8 N2 C7 89.8(6) . . . . ?
N4 C14 N3 C12 1.3(4) . . . . ?
Pd1 C14 N3 C12 -175.9(3) . . . . ?
N4 C14 N3 C4 178.2(3) . . . . ?
Pd1 C14 N3 C4 1.0(5) . . . . ?
C13 C12 N3 C14 -0.9(5) . . . . ?
C13 C12 N3 C4 -177.8(4) . . . . ?
C3 C4 N3 C14 -129.5(4) . . . . ?
C5 C4 N3 C14 49.6(5) . . . . ?
C3 C4 N3 C12 46.9(5) . . . . ?
C5 C4 N3 C12 -133.9(4) . . . . ?
N3 C14 N4 C13 -1.2(4) . . . . ?
Pd1 C14 N4 C13 176.1(3) . . . . ?
N3 C14 N4 C15 -178.1(3) . . . . ?
Pd1 C14 N4 C15 -0.9(5) . . . . ?
C12 C13 N4 C14 0.6(5) . . . . ?
C12 C13 N4 C15 177.6(4) . . . . ?
C16 C15 N4 C14 86.5(5) . . . . ?
C16 C15 N4 C13 -90.0(5) . . . . ?
C20 C21 N5 C17 1.2(8) . . . . ?
C20 C21 N5 Pd1 -176.7(5) . . . . ?
C18 C17 N5 C21 -1.4(7) . . . . ?
C18 C17 N5 Pd1 176.6(4) . . . . ?
C25 C26 N6 C22 -2.0(9) . . . . ?
C25 C26 N6 Pd2 176.9(6) . . . . ?
C23 C22 N6 C26 0.7(7) . . . . ?
C23 C22 N6 Pd2 -178.2(4) . . . . ?
C28 C27 O1 C27 -174.4(11) . . . 2_655 ?
