#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/14/2221400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221400
loop_
_publ_author_name
'Omondi, Bernard'
'Budhai, Asheena'
'Darkwa, James'
_publ_section_title
;{μ-1,3-Bis[(3,5-dimethylpyrazol-1-yl)methyl]benzene-κ²N²:N^2'^}di-μ-chlorido-bis[chloridopalladium(II)]
 toluene solvate
;
_journal_coeditor_code           HY2189
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m446
_journal_paper_doi               10.1107/S1600536809010629
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd2 Cl4 (C18 H22 N4)], C7 H8'
_chemical_formula_moiety         'C18 H22 Cl4 N4 Pd2, C7 H8'
_chemical_formula_sum            'C25 H30 Cl4 N4 Pd2'
_chemical_formula_weight         741.13
_chemical_name_systematic
;
{μ-1,3-Bis[(3,5-dimethylpyrazol-1-yl)methyl]benzene-κ²N²:N^2'^}di-μ-
chlorido-bis[chloridopalladium(II)] toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.395(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4572(10)
_cell_length_b                   25.376(2)
_cell_length_c                   12.0782(12)
_cell_measurement_reflns_used    22587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.99
_cell_volume                     2963.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22587
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.5027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7158
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+1.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4777
_reflns_number_total             7158
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2189.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221400
_cod_database_fobs_code          2221400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1871(7) 0.8038(2) 0.2496(6) 0.099(2) Uani d . 1 . .
H H1A 0.1059 0.8010 0.1775 0.149 Uiso calc R 1 . .
H H1B 0.1931 0.7738 0.2996 0.149 Uiso calc R 1 . .
H H1C 0.2676 0.8052 0.2297 0.149 Uiso calc R 1 . .
C C2 0.1790(5) 0.85270(18) 0.3147(5) 0.0595(13) Uani d . 1 . .
C C3 0.1918(5) 0.8599(2) 0.4306(5) 0.0695(14) Uani d U 1 . .
H H3 0.2075 0.8337 0.4882 0.083 Uiso calc R 1 . .
C C4 0.1771(4) 0.9140(2) 0.4470(4) 0.0571(11) Uani d U 1 . .
C C5 0.1804(7) 0.9431(2) 0.5530(5) 0.0889(18) Uani d U 1 . .
H H5A 0.1983 0.9797 0.5444 0.133 Uiso calc R 1 . .
H H5B 0.2522 0.9291 0.6231 0.133 Uiso calc R 1 . .
H H5C 0.0928 0.9396 0.5609 0.133 Uiso calc R 1 . .
C C6 0.1524(4) 0.91608(18) 0.1445(4) 0.0514(11) Uani d . 1 . .
H H6A 0.0709 0.9376 0.1051 0.062 Uiso calc R 1 . .
H H6B 0.1445 0.8848 0.0963 0.062 Uiso calc R 1 . .
C C7 0.2807(4) 0.94690(18) 0.1525(4) 0.0471(11) Uani d . 1 . .
C C8 0.4127(5) 0.9274(2) 0.2212(5) 0.0604(13) Uani d . 1 . .
H H8 0.4225 0.8955 0.2615 0.073 Uiso calc R 1 . .
C C9 0.5274(5) 0.9558(2) 0.2283(5) 0.0695(15) Uani d . 1 . .
H H9 0.6151 0.9428 0.2727 0.083 Uiso calc R 1 . .
C C10 0.5141(4) 1.0033(2) 0.1707(5) 0.0576(13) Uani d . 1 . .
H H10 0.5928 1.0220 0.1764 0.069 Uiso calc R 1 . .
C C11 0.3838(4) 1.02362(17) 0.1036(4) 0.0450(10) Uani d . 1 . .
C C12 0.2680(4) 0.99412(17) 0.0948(4) 0.0433(10) Uani d . 1 . .
H H12 0.1803 1.0068 0.0488 0.052 Uiso calc R 1 . .
C C13 0.3681(4) 1.07703(17) 0.0446(4) 0.0494(11) Uani d . 1 . .
H H13A 0.4033 1.0755 -0.0189 0.059 Uiso calc R 1 . .
H H13B 0.2709 1.0862 0.0090 0.059 Uiso calc R 1 . .
C C14 0.6392(5) 1.1343(2) 0.0648(5) 0.0722(15) Uani d . 1 . .
H H14A 0.6685 1.0983 0.0691 0.108 Uiso calc R 1 . .
H H14B 0.7187 1.1570 0.0893 0.108 Uiso calc R 1 . .
H H14C 0.5796 1.1426 -0.0160 0.108 Uiso calc R 1 . .
C C15 0.5632(4) 1.14228(18) 0.1452(4) 0.0493(11) Uani d . 1 . .
C C16 0.5951(4) 1.17376(19) 0.2460(4) 0.0579(13) Uani d . 1 . .
H H16 0.6714 1.1958 0.2780 0.070 Uiso calc R 1 . .
C C17 0.4926(4) 1.16631(17) 0.2904(4) 0.0501(11) Uani d . 1 . .
C C18 0.4749(5) 1.1888(2) 0.3991(5) 0.0672(14) Uani d . 1 . .
H H18A 0.3803 1.1991 0.3784 0.101 Uiso calc R 1 . .
H H18B 0.5339 1.2189 0.4271 0.101 Uiso calc R 1 . .
H H18C 0.4993 1.1626 0.4611 0.101 Uiso calc R 1 . .
N N1 0.1581(3) 0.90068(14) 0.2629(3) 0.0473(9) Uani d . 1 . .
N N2 0.1594(3) 0.93824(14) 0.3438(3) 0.0446(8) Uani d . 1 . .
N N3 0.4434(3) 1.11796(13) 0.1316(3) 0.0453(8) Uani d . 1 . .
N N4 0.3997(3) 1.13181(13) 0.2198(3) 0.0435(8) Uani d . 1 . .
Cl Cl1 -0.12855(10) 0.97616(5) 0.21818(11) 0.0614(3) Uani d . 1 . .
Cl Cl2 0.11537(12) 1.17589(5) 0.07665(12) 0.0656(3) Uani d . 1 . .
Cl Cl3 0.30569(10) 1.05135(4) 0.37297(10) 0.0524(3) Uani d U 1 . .
Cl Cl4 0.00312(10) 1.09512(5) 0.23267(12) 0.0601(3) Uani d . 1 . .
Pd Pd1 0.08672(3) 1.011252(13) 0.29434(3) 0.04228(10) Uani d U 1 . .
Pd Pd2 0.21405(3) 1.114894(13) 0.22275(3) 0.04230(10) Uani d . 1 . .
C C19 0.2046(12) 0.1522(5) 0.5868(12) 0.230(7) Uani d D 1 . .
H H19A 0.1707 0.1732 0.5154 0.345 Uiso calc R 1 . .
H H19B 0.1281 0.1360 0.5992 0.345 Uiso calc R 1 . .
H H19C 0.2650 0.1253 0.5785 0.345 Uiso calc R 1 . .
C C20 0.2793(10) 0.1850(4) 0.6875(11) 0.136(3) Uani d DU 1 . .
C C21 0.3754(11) 0.2193(4) 0.6843(11) 0.147(4) Uani d U 1 . .
H H21 0.3940 0.2233 0.6154 0.177 Uiso calc R 1 . .
C C22 0.4488(12) 0.2496(5) 0.7898(14) 0.165(5) Uani d U 1 . .
H H22 0.5158 0.2736 0.7892 0.198 Uiso calc R 1 . .
C C23 0.4229(9) 0.2439(4) 0.8855(11) 0.149(4) Uani d U 1 . .
H H23 0.4704 0.2636 0.9538 0.179 Uiso calc R 1 . .
C C24 0.3204(9) 0.2070(4) 0.8840(9) 0.126(3) Uani d U 1 . .
H H24 0.3032 0.2030 0.9536 0.151 Uiso calc R 1 . .
C C25 0.2452(9) 0.1769(3) 0.7868(10) 0.129(3) Uani d U 1 . .
H H25 0.1775 0.1533 0.7872 0.155 Uiso calc R 1 . .
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 106.9(4) ?
N1 C2 C1 . . 122.6(5) ?
C3 C2 C1 . . 130.5(5) ?
C2 C3 C4 . . 107.6(5) ?
C2 C3 H3 . . 126.2 ?
C4 C3 H3 . . 126.2 ?
N2 C4 C3 . . 107.6(5) ?
N2 C4 C5 . . 122.0(5) ?
C3 C4 C5 . . 130.5(5) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 C7 . . 111.6(3) ?
N1 C6 H6A . . 109.3 ?
C7 C6 H6A . . 109.3 ?
N1 C6 H6B . . 109.3 ?
C7 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
C12 C7 C8 . . 119.7(4) ?
C12 C7 C6 . . 120.3(4) ?
C8 C7 C6 . . 120.0(4) ?
C9 C8 C7 . . 119.3(5) ?
C9 C8 H8 . . 120.4 ?
C7 C8 H8 . . 120.4 ?
C10 C9 C8 . . 120.9(4) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 120.5(4) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C12 C11 C10 . . 118.4(4) ?
C12 C11 C13 . . 120.8(4) ?
C10 C11 C13 . . 120.8(4) ?
C7 C12 C11 . . 121.3(4) ?
C7 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
N3 C13 C11 . . 111.3(3) ?
N3 C13 H13A . . 109.4 ?
C11 C13 H13A . . 109.4 ?
N3 C13 H13B . . 109.4 ?
C11 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
C15 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C15 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N3 C15 C16 . . 105.8(4) ?
N3 C15 C14 . . 124.2(4) ?
C16 C15 C14 . . 130.1(4) ?
C17 C16 C15 . . 107.4(4) ?
C17 C16 H16 . . 126.3 ?
C15 C16 H16 . . 126.3 ?
N4 C17 C16 . . 108.9(4) ?
N4 C17 C18 . . 120.0(4) ?
C16 C17 C18 . . 131.1(4) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C2 N1 N2 . . 110.1(4) ?
C2 N1 C6 . . 129.4(4) ?
N2 N1 C6 . . 120.0(3) ?
C4 N2 N1 . . 107.8(4) ?
C4 N2 Pd1 . . 127.2(3) ?
N1 N2 Pd1 . . 122.3(3) ?
C15 N3 N4 . . 111.1(3) ?
C15 N3 C13 . . 128.9(4) ?
N4 N3 C13 . . 119.6(3) ?
C17 N4 N3 . . 106.8(3) ?
C17 N4 Pd2 . . 126.8(3) ?
N3 N4 Pd2 . . 125.3(2) ?
Pd2 Cl3 Pd1 . . 86.39(3) ?
Pd2 Cl4 Pd1 . . 88.01(4) ?
N2 Pd1 Cl1 . . 87.88(10) ?
N2 Pd1 Cl4 . . 178.57(11) ?
Cl1 Pd1 Cl4 . . 92.05(4) ?
N2 Pd1 Cl3 . . 94.55(9) ?
Cl1 Pd1 Cl3 . . 177.47(5) ?
Cl4 Pd1 Cl3 . . 85.54(4) ?
N2 Pd1 Pd2 . . 133.45(9) ?
Cl1 Pd1 Pd2 . . 131.49(4) ?
Cl4 Pd1 Pd2 . . 45.94(3) ?
Cl3 Pd1 Pd2 . . 46.70(3) ?
N4 Pd2 Cl2 . . 89.80(10) ?
N4 Pd2 Cl4 . . 178.19(11) ?
Cl2 Pd2 Cl4 . . 91.61(4) ?
N4 Pd2 Cl3 . . 92.76(10) ?
Cl2 Pd2 Cl3 . . 177.44(4) ?
Cl4 Pd2 Cl3 . . 85.82(4) ?
N4 Pd2 Pd1 . . 133.22(10) ?
Cl2 Pd2 Pd1 . . 130.78(3) ?
Cl4 Pd2 Pd1 . . 46.05(3) ?
Cl3 Pd2 Pd1 . . 46.91(3) ?
C20 C19 H19A . . 109.5 ?
C20 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C20 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C19 . . 121.7(13) ?
C21 C20 C25 . . 124.1(12) ?
C19 C20 C25 . . 114.2(12) ?
C20 C21 C22 . . 118.4(12) ?
C20 C21 H21 . . 120.8 ?
C22 C21 H21 . . 120.8 ?
C23 C22 C21 . . 120.7(13) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 118.5(13) ?
C22 C23 H23 . . 120.7 ?
C24 C23 H23 . . 120.7 ?
C25 C24 C23 . . 124.3(11) ?
C25 C24 H24 . . 117.9 ?
C23 C24 H24 . . 117.9 ?
C24 C25 C20 . . 113.9(10) ?
C24 C25 H25 . . 123.0 ?
C20 C25 H25 . . 123.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.488(8) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 N1 . 1.348(6) ?
C2 C3 . 1.367(7) ?
C3 C4 . 1.403(7) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.339(6) ?
C4 C5 . 1.468(7) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 N1 . 1.462(6) ?
C6 C7 . 1.524(6) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C12 . 1.367(6) ?
C7 C8 . 1.402(6) ?
C8 C9 . 1.375(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.371(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.393(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.393(6) ?
C11 C13 . 1.511(6) ?
C12 H12 . 0.9300 ?
C13 N3 . 1.474(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.484(7) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 N3 . 1.349(5) ?
C15 C16 . 1.387(6) ?
C16 C17 . 1.381(7) ?
C16 H16 . 0.9300 ?
C17 N4 . 1.344(5) ?
C17 C18 . 1.506(7) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
N1 N2 . 1.361(5) ?
N2 Pd1 . 2.005(3) y
N3 N4 . 1.356(5) ?
N4 Pd2 . 2.002(3) y
Cl1 Pd1 . 2.2647(11) y
Cl2 Pd2 . 2.2774(12) y
Cl3 Pd2 . 2.3421(11) y
Cl3 Pd1 . 2.3502(10) y
Cl4 Pd2 . 2.3092(11) y
Cl4 Pd1 . 2.3135(12) y
Pd1 Pd2 . 3.2117(5) ?
C19 C20 . 1.435(11) ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.341(13) ?
C20 C25 . 1.391(13) ?
C21 C22 . 1.435(15) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.292(13) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.418(12) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.370(12) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C16 H16 Cg1 4_675 0.93 2.93 3.802(6) 157
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . 0.3(5) ?
C1 C2 C3 C4 . . . . 179.3(5) ?
C2 C3 C4 N2 . . . . -1.5(5) ?
C2 C3 C4 C5 . . . . 179.3(5) ?
N1 C6 C7 C12 . . . . -129.2(4) ?
N1 C6 C7 C8 . . . . 49.6(6) ?
C12 C7 C8 C9 . . . . -0.7(7) ?
C6 C7 C8 C9 . . . . -179.5(5) ?
C7 C8 C9 C10 . . . . 1.0(8) ?
C8 C9 C10 C11 . . . . 0.0(8) ?
C9 C10 C11 C12 . . . . -1.2(7) ?
C9 C10 C11 C13 . . . . 177.1(4) ?
C8 C7 C12 C11 . . . . -0.6(6) ?
C6 C7 C12 C11 . . . . 178.2(4) ?
C10 C11 C12 C7 . . . . 1.5(6) ?
C13 C11 C12 C7 . . . . -176.8(4) ?
C12 C11 C13 N3 . . . . 125.1(4) ?
C10 C11 C13 N3 . . . . -53.2(5) ?
N3 C15 C16 C17 . . . . 0.9(5) ?
C14 C15 C16 C17 . . . . -178.7(5) ?
C15 C16 C17 N4 . . . . -0.4(5) ?
C15 C16 C17 C18 . . . . 178.1(5) ?
C3 C2 N1 N2 . . . . 0.9(5) ?
C1 C2 N1 N2 . . . . -178.2(5) ?
C3 C2 N1 C6 . . . . 172.8(4) ?
C1 C2 N1 C6 . . . . -6.3(7) ?
C7 C6 N1 C2 . . . . -107.5(5) ?
C7 C6 N1 N2 . . . . 63.6(5) ?
C3 C4 N2 N1 . . . . 2.0(5) ?
C5 C4 N2 N1 . . . . -178.7(4) ?
C3 C4 N2 Pd1 . . . . 163.6(3) ?
C5 C4 N2 Pd1 . . . . -17.1(6) ?
C2 N1 N2 C4 . . . . -1.9(4) ?
C6 N1 N2 C4 . . . . -174.6(3) ?
C2 N1 N2 Pd1 . . . . -164.5(3) ?
C6 N1 N2 Pd1 . . . . 22.7(4) ?
C16 C15 N3 N4 . . . . -1.1(5) ?
C14 C15 N3 N4 . . . . 178.5(4) ?
C16 C15 N3 C13 . . . . -174.8(4) ?
C14 C15 N3 C13 . . . . 4.9(7) ?
C11 C13 N3 C15 . . . . 105.7(5) ?
C11 C13 N3 N4 . . . . -67.5(4) ?
C16 C17 N4 N3 . . . . -0.3(5) ?
C18 C17 N4 N3 . . . . -178.9(4) ?
C16 C17 N4 Pd2 . . . . -169.0(3) ?
C18 C17 N4 Pd2 . . . . 12.3(6) ?
C15 N3 N4 C17 . . . . 0.9(5) ?
C13 N3 N4 C17 . . . . 175.2(3) ?
C15 N3 N4 Pd2 . . . . 169.8(3) ?
C13 N3 N4 Pd2 . . . . -15.8(5) ?
C4 N2 Pd1 Cl1 . . . . -88.8(3) ?
N1 N2 Pd1 Cl1 . . . . 70.3(3) ?
C4 N2 Pd1 Cl3 . . . . 90.5(3) ?
N1 N2 Pd1 Cl3 . . . . -110.3(3) ?
C4 N2 Pd1 Pd2 . . . . 119.8(3) ?
N1 N2 Pd1 Pd2 . . . . -81.1(3) ?
Pd2 Cl4 Pd1 Cl1 . . . . -152.62(5) ?
Pd2 Cl4 Pd1 Cl3 . . . . 28.14(4) ?
Pd2 Cl3 Pd1 N2 . . . . 150.81(11) ?
Pd2 Cl3 Pd1 Cl4 . . . . -27.75(4) ?
C17 N4 Pd2 Cl2 . . . . 94.0(4) ?
N3 N4 Pd2 Cl2 . . . . -72.8(3) ?
C17 N4 Pd2 Cl3 . . . . -86.0(3) ?
N3 N4 Pd2 Cl3 . . . . 107.2(3) ?
C17 N4 Pd2 Pd1 . . . . -112.8(3) ?
N3 N4 Pd2 Pd1 . . . . 80.5(3) ?
Pd1 Cl4 Pd2 Cl2 . . . . 151.71(5) ?
Pd1 Cl4 Pd2 Cl3 . . . . -28.24(4) ?
Pd1 Cl3 Pd2 N4 . . . . -153.33(10) ?
Pd1 Cl3 Pd2 Cl4 . . . . 27.80(4) ?
N2 Pd1 Pd2 N4 . . . . -4.1(2) ?
Cl1 Pd1 Pd2 N4 . . . . -144.43(15) ?
Cl4 Pd1 Pd2 N4 . . . . 177.72(15) ?
Cl3 Pd1 Pd2 N4 . . . . 37.97(14) ?
N2 Pd1 Pd2 Cl2 . . . . 139.48(15) ?
Cl1 Pd1 Pd2 Cl2 . . . . -0.88(7) ?
Cl4 Pd1 Pd2 Cl2 . . . . -38.73(7) ?
Cl3 Pd1 Pd2 Cl2 . . . . -178.48(7) ?
N2 Pd1 Pd2 Cl4 . . . . 178.21(15) ?
Cl1 Pd1 Pd2 Cl4 . . . . 37.85(7) ?
Cl3 Pd1 Pd2 Cl4 . . . . -139.75(6) ?
N2 Pd1 Pd2 Cl3 . . . . -42.04(14) ?
Cl1 Pd1 Pd2 Cl3 . . . . 177.61(6) ?
Cl4 Pd1 Pd2 Cl3 . . . . 139.75(7) ?
C19 C20 C21 C22 . . . . -178.1(9) ?
C25 C20 C21 C22 . . . . 0.3(14) ?
C20 C21 C22 C23 . . . . 0.0(16) ?
C21 C22 C23 C24 . . . . 0.1(15) ?
C22 C23 C24 C25 . . . . -0.6(13) ?
C23 C24 C25 C20 . . . . 0.9(12) ?
C21 C20 C25 C24 . . . . -0.8(12) ?
C19 C20 C25 C24 . . . . 177.8(8) ?
