#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/23/2212304.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_2212304
loop_
_publ_author_name
'Hai-Ping Huang'
'Qiong Wu'
'Li-Xia Liu'
'Qing-Fu Song'
_publ_section_title
;Bis(μ-3,5-diphenylpyrazolato-κ²N:N')-bis[(4,4'-dimethyl-2,2'-bipyridine-κ²N,N')palladium(II)]
 bis(hexafluorophosphate)
;
_journal_coeditor_code           NG2188
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m458
_journal_page_last               m459
_journal_paper_doi               10.1107/S1600536807000803
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C15 H11 N2)2 (C12 H12 N2)2] (P F6)2'
_chemical_formula_moiety         'C54 H46 N8 Pd2 2+, 2(P F6 -)'
_chemical_formula_sum            'C54 H46 F12 N8 P2 Pd2'
_chemical_formula_weight         1309.73
_chemical_name_systematic
;
Bis(μ-3,5-diphenylpyrazolato-κ²N:N')bis[(4,4'-dimethyl-2,2'-
bipyridine-κ²N,N')palladium(II)] bis(hexafluorophosphate)
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   38.2597(8)
_cell_length_b                   38.2597
_cell_length_c                   12.3356(6)
_cell_measurement_reflns_used    13146
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.0582
_cell_volume                     15637.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       'φ? ω?'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40292
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Program?; Reference?)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.442
_refine_ls_abs_structure_details 'Flack (1983), with 4023 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.154P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                7667
_reflns_number_total             8178
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2188.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 'Trigonal' changed to 'trigonal'
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      'R 3 m'
_cod_database_code               2212304
_cod_database_fobs_code          2212304
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
C C1 0.4134(2) 0.1485(2) 0.7425(5) 0.0773(16) Uani d . 1
H H1 0.3932 0.1510 0.7778 0.093 Uiso calc R 1
C C2 0.4429(3) 0.1477(3) 0.8021(6) 0.093(2) Uani d . 1
H H2 0.4424 0.1494 0.8773 0.112 Uiso calc R 1
C C3 0.4739(2) 0.1445(3) 0.7521(8) 0.093(2) Uani d . 1
C C4 0.5056(3) 0.1416(5) 0.8166(10) 0.128(4) Uani d . 1
H H4A 0.5289 0.1680 0.8240 0.193 Uiso calc R 1
H H4B 0.5130 0.1242 0.7801 0.193 Uiso calc R 1
H H4C 0.4951 0.1309 0.8872 0.193 Uiso calc R 1
C C5 0.4733(2) 0.1421(3) 0.6405(7) 0.0836(18) Uani d . 1
H H5 0.4931 0.1393 0.6042 0.100 Uiso calc R 1
C C6 0.44337(18) 0.1440(2) 0.5826(5) 0.0665(13) Uani d . 1
C C7 0.44122(19) 0.1436(2) 0.4627(6) 0.0689(13) Uani d . 1
C C8 0.4694(2) 0.1418(2) 0.3952(7) 0.0797(16) Uani d . 1
H H8 0.4904 0.1394 0.4251 0.096 Uiso calc R 1
C C9 0.4663(3) 0.1435(3) 0.2836(7) 0.089(2) Uani d . 1
C C10 0.4968(4) 0.1403(4) 0.2062(9) 0.124(4) Uani d . 1
H H10A 0.4849 0.1320 0.1356 0.186 Uiso calc R 1
H H10B 0.5033 0.1209 0.2343 0.186 Uiso calc R 1
H H10C 0.5209 0.1662 0.2009 0.186 Uiso calc R 1
C C11 0.4356(2) 0.1475(3) 0.2424(7) 0.088(2) Uani d . 1
H H11 0.4335 0.1497 0.1679 0.106 Uiso calc R 1
C C12 0.4066(2) 0.1482(2) 0.3120(5) 0.0734(15) Uani d . 1
H H12 0.3855 0.1508 0.2831 0.088 Uiso calc R 1
C C13 0.2984(3) 0.14921(17) 0.7863(9) 0.077(2) Uani d S 1
H H13 0.2815 0.1408 0.8465 0.092 Uiso calc SR 1
C C14 0.3136(2) 0.1282(2) 0.7324(5) 0.0677(13) Uani d . 1
C C15 0.3045(2) 0.08540(19) 0.7507(6) 0.0687(14) Uani d . 1
C C16 0.3138(3) 0.0742(2) 0.8483(7) 0.0867(19) Uani d . 1
H H16 0.3272 0.0933 0.9024 0.104 Uiso calc R 1
C C17 0.3027(3) 0.0333(3) 0.8647(8) 0.100(3) Uani d . 1
H H17 0.3087 0.0255 0.9302 0.119 Uiso calc R 1
C C18 0.2836(3) 0.0057(3) 0.7863(10) 0.100(3) Uani d . 1
H H18 0.2767 -0.0211 0.7977 0.120 Uiso calc R 1
C C19 0.2742(3) 0.0169(3) 0.6886(11) 0.105(3) Uani d . 1
H H19 0.2608 -0.0021 0.6345 0.126 Uiso calc R 1
C C20 0.2853(3) 0.0571(2) 0.6728(7) 0.0844(19) Uani d . 1
H H20 0.2794 0.0648 0.6070 0.101 Uiso calc R 1
C C21 0.2941(3) 0.14705(14) 0.2822(9) 0.072(2) Uani d S 1
H H21 0.2774 0.1387 0.2215 0.087 Uiso calc SR 1
C C22 0.30953(17) 0.12589(18) 0.3385(5) 0.0610(11) Uani d . 1
C C23 0.30332(17) 0.08556(17) 0.3112(6) 0.0651(13) Uani d . 1
C C24 0.2929(2) 0.0707(2) 0.2069(6) 0.0753(16) Uani d . 1
H H24 0.2897 0.0862 0.1541 0.090 Uiso calc R 1
C C25 0.2871(2) 0.0327(2) 0.1798(6) 0.0798(17) Uani d . 1
H H25 0.2805 0.0236 0.1088 0.096 Uiso calc R 1
C C26 0.2908(2) 0.0087(2) 0.2545(7) 0.084(2) Uani d . 1
H H26 0.2860 -0.0169 0.2364 0.101 Uiso calc R 1
C C27 0.3020(3) 0.0237(2) 0.3578(7) 0.0837(18) Uani d . 1
H H27 0.3051 0.0079 0.4100 0.100 Uiso calc R 1
C C28 0.3087(2) 0.0614(2) 0.3866(6) 0.0802(17) Uani d . 1
H H28 0.3169 0.0708 0.4568 0.096 Uiso calc R 1
N N1 0.41259(15) 0.14575(15) 0.6324(4) 0.0625(10) Uani d . 1
N N2 0.40938(16) 0.14526(15) 0.4198(4) 0.0632(10) Uani d . 1
N N3 0.33563(15) 0.15012(15) 0.6478(4) 0.0624(10) Uani d . 1
N N4 0.33285(15) 0.14859(14) 0.4200(4) 0.0610(10) Uani d . 1
F F1 0.3917(6) 0.1958(3) 0.1381(11) 0.249(10) Uani d SD 1
F F2 0.3874(4) 0.1526(3) 0.0100(12) 0.287(10) Uani d D 1
F F3 0.3837(7) 0.1919(4) -0.1151(11) 0.294(13) Uani d SD 1
F F4 0.3400(4) 0.1700(2) 0.0226(17) 0.263(12) Uani d SD 1
F F5 0.4352(4) 0.2176(2) 0.0005(19) 0.290(13) Uani d SD 1
F F6 0.5617(5) 0.1828(4) 0.4925(14) 0.290(9) Uani d D 1
F F7 0.5798(3) 0.1596(6) 0.3511(12) 0.277(14) Uani d SD 1
F F8 0.5715(3) 0.1430(7) 0.6044(10) 0.288(14) Uani d SD 1
F F9 0.5312(4) 0.1163(4) 0.4608(11) 0.272(10) Uani d D 1
P P1 0.3877(4) 0.1939(2) 0.0112(11) 0.285(9) Uani d SD 1
P P2 0.5754(3) 0.1508(5) 0.4775(10) 0.293(9) Uani d SD 1
Pd Pd1 0.370991(12) 0.145754(12) 0.53093(5) 0.05569(14) Uani d . 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 121.6(8) ?
C2 C1 H1 . . 119.2 ?
N1 C1 H1 . . 119.2 ?
C1 C2 C3 . . 121.0(7) ?
C1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
C5 C3 C2 . . 117.3(7) ?
C5 C3 C4 . . 121.0(10) ?
C2 C3 C4 . . 121.7(9) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 C6 . . 120.0(7) ?
C3 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
N1 C6 C5 . . 122.0(7) ?
N1 C6 C7 . . 114.1(5) ?
C5 C6 C7 . . 123.9(6) ?
N2 C7 C8 . . 120.3(7) ?
N2 C7 C6 . . 115.7(6) ?
C8 C7 C6 . . 124.0(7) ?
C9 C8 C7 . . 120.4(7) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C11 C9 C8 . . 118.4(7) ?
C11 C9 C10 . . 120.2(9) ?
C8 C9 C10 . . 121.3(9) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 C12 . . 120.5(8) ?
C9 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
N2 C12 C11 . . 120.2(7) ?
N2 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C14 6 . 105.4(8) ?
C14 C13 H13 6 . 127.3 ?
C14 C13 H13 . . 127.3 ?
N3 C14 C13 . . 109.1(6) ?
N3 C14 C15 . . 121.8(6) ?
C13 C14 C15 . . 128.7(6) ?
C20 C15 C16 . . 119.4(7) ?
C20 C15 C14 . . 119.9(6) ?
C16 C15 C14 . . 120.7(7) ?
C15 C16 C17 . . 119.0(9) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C18 C17 C16 . . 120.7(8) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 120.2(8) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C18 C19 C20 . . 118.9(11) ?
C18 C19 H19 . . 120.6 ?
C20 C19 H19 . . 120.6 ?
C15 C20 C19 . . 121.9(9) ?
C15 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C22 C21 C22 6 . 104.1(8) ?
C22 C21 H21 6 . 128.0 ?
C22 C21 H21 . . 128.0 ?
N4 C22 C21 . . 109.5(6) ?
N4 C22 C23 . . 123.8(5) ?
C21 C22 C23 . . 126.6(6) ?
C24 C23 C28 . . 117.0(6) ?
C24 C23 C22 . . 120.3(6) ?
C28 C23 C22 . . 122.6(6) ?
C23 C24 C25 . . 121.0(7) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C26 C25 C24 . . 121.6(7) ?
C26 C25 H25 . . 119.2 ?
C24 C25 H25 . . 119.2 ?
C25 C26 C27 . . 117.7(6) ?
C25 C26 H26 . . 121.1 ?
C27 C26 H26 . . 121.1 ?
C26 C27 C28 . . 122.0(8) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
C27 C28 C23 . . 120.6(7) ?
C27 C28 H28 . . 119.7 ?
C23 C28 H28 . . 119.7 ?
C6 N1 C1 . . 117.9(6) ?
C6 N1 Pd1 . . 114.9(4) ?
C1 N1 Pd1 . . 127.1(5) ?
C12 N2 C7 . . 120.1(6) ?
C12 N2 Pd1 . . 125.7(4) ?
C7 N2 Pd1 . . 114.2(4) ?
C14 N3 N3 . 6 108.1(4) ?
C14 N3 Pd1 . . 137.3(4) ?
N3 N3 Pd1 6 . 114.42(14) ?
C22 N4 N4 . 6 108.4(3) ?
C22 N4 Pd1 . . 137.1(4) ?
N1 N4 Pd4 . 6 114.22(13) ?
F3 P1 F1 . . 179.9(10) ?
F3 P1 F2 . . 89.4(10) ?
F1 P1 F2 . . 90.6(10) ?
F3 P1 F2 . 6 89.4(10) ?
F1 P1 F2 . 6 90.6(10) ?
F2 P1 F2 . 6 178.6(9) ?
F3 P1 F5 . . 90.1(14) ?
F1 P1 F5 . . 90.0(13) ?
F2 P1 F5 . . 90.3(10) ?
F2 P1 F5 6 . 90.3(10) ?
F3 P1 F4 . . 90.2(14) ?
F1 P1 F4 . . 89.8(13) ?
F2 P1 F4 . . 89.6(4) ?
F2 P1 F4 6 . 89.6(4) ?
F5 P1 F4 . . 179.7(9) ?
F9 P2 F9 . 5_655 83.1(14) ?
F9 P2 F6 . 5_655 175.0(13) ?
F9 P2 F6 5_655 5_655 92.0(6) ?
F9 P2 F6 . . 92.0(6) ?
F9 P2 F6 5_655 . 175.0(13) ?
F6 P2 F6 5_655 . 93.0(15) ?
F9 P2 F7 . . 90.3(6) ?
F9 P2 F7 5_655 . 90.3(6) ?
F6 P2 F7 5_655 . 89.5(12) ?
F6 P2 F7 . . 89.5(12) ?
F9 P2 F8 . . 90.6(12) ?
F9 P2 F8 5_655 . 90.6(12) ?
F6 P2 F8 5_655 . 89.7(6) ?
F6 P2 F8 . . 89.7(6) ?
F7 P2 F8 . . 178.8(9) ?
N1 Pd1 N2 . . 81.03(19) yes
N1 Pd1 N3 . . 96.7(2) yes
N1 Pd1 N4 . . 175.3(2) yes
N2 Pd1 N3 . . 175.8(2) yes
N2 Pd1 N4 . . 95.0(2) yes
N3 Pd1 N4 . . 87.0(2) yes
N2 Pd1 Pd1 . 6 111.94(15) ?
N1 Pd1 Pd1 . 6 113.15(14) ?
N3 Pd1 Pd1 . 6 65.58(14) ?
N4 Pd1 Pd1 . 6 65.78(13) ?
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 . 1.359(11) ?
C1 N1 . 1.362(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.399(15) ?
C2 H2 . 0.9300 ?
C3 C5 . 1.379(13) ?
C3 C4 . 1.498(11) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.382(10) ?
C5 H5 . 0.9300 ?
C6 N1 . 1.358(8) ?
C6 C7 . 1.481(9) ?
C7 N2 . 1.360(9) ?
C7 C8 . 1.391(10) ?
C8 C9 . 1.386(13) ?
C8 H8 . 0.9300 ?
C9 C11 . 1.359(14) ?
C9 C10 . 1.558(11) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.413(10) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.343(8) ?
C12 H12 . 0.9300 ?
C13 C14 6 1.375(9) ?
C13 C14 . 1.375(9) ?
C13 H13 . 0.9300 ?
C14 N3 . 1.340(8) ?
C14 C15 . 1.511(9) ?
C15 C20 . 1.357(12) ?
C15 C16 . 1.382(11) ?
C16 C17 . 1.417(12) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.348(16) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.386(17) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.388(12) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 6 1.402(8) ?
C21 C22 . 1.402(8) ?
C21 H21 . 0.9300 ?
C22 N4 . 1.336(7) ?
C22 C23 . 1.478(8) ?
C23 C24 . 1.382(10) ?
C23 C28 . 1.398(10) ?
C24 C25 . 1.397(10) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.356(13) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.375(11) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.379(9) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
Pd1 N1 . 2.025(5) y
Pd1 N2 . 2.016(5) y
N3 N3 6 1.354(10) ?
Pd1 N3 . 2.040(5) y
N4 N4 6 1.365(9) no
Pd1 N4 . 2.042(5) y
F1 P1 . 1.571(19) ?
F2 P1 . 1.575(15) ?
F3 P1 . 1.564(19) ?
F4 P1 . 1.59(2) ?
F5 P1 . 1.58(2) ?
F6 P2 . 1.57(2) ?
F7 P2 . 1.59(2) ?
F8 P2 . 1.587(9) ?
F9 P2 . 1.55(2) ?
P1 F2 6 1.57(2) ?
P2 F9 5_655 1.55(2) ?
P2 F6 5_655 1.57(3) ?
Pd1 Pd1 6 3.0410(8) y
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
_geom_hbond_publ_flag
C1 H1 F3 1_556 0.93 2.21 3.00(3) 142.1 no
C1 H1 F3 6_556 0.93 2.21 3.00(3) 142.1 no
C8 H8 F6 . 0.93 2.52 3.29(2) 140.3 no
C8 H8 F9 . 0.93 2.19 3.08(2) 161.1 no
C12 H12 F1 . 0.93 2.41 3.050(10) 125.4 no
C21 H21 F9 14_544 0.93 2.53 3.350(10) 146.9 no
C21 H21 F9 16_554 0.93 2.53 3.350(10) 146.9 no
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_4
_geom_torsion
N1 C1 C2 C3 . . 0.7(14)
C1 C2 C3 C5 . . 0.1(14)
C1 C2 C3 C4 . . -177.1(10)
C2 C3 C5 C6 . . 1.5(13)
C4 C3 C5 C6 . . 178.7(9)
C3 C5 C6 N1 . . -4.0(12)
C3 C5 C6 C7 . . 177.3(7)
N1 C6 C7 N2 . . 0.6(8)
C5 C6 C7 N2 . . 179.4(7)
N1 C6 C7 C8 . . -179.8(7)
C5 C6 C7 C8 . . -1.0(11)
N2 C7 C8 C9 . . 2.9(11)
C6 C7 C8 C9 . . -176.7(7)
C7 C8 C9 C11 . . 0.8(13)
C7 C8 C9 C10 . . -178.3(9)
C8 C9 C11 C12 . . -2.4(14)
C10 C9 C11 C12 . . 176.6(9)
C9 C11 C12 N2 . . 0.5(13)
C14 C13 C14 N3 6 . -2.1(12)
C14 C13 C14 C15 6 . -174.9(5)
N3 C14 C15 C20 . . -57.7(10)
C13 C14 C15 C20 . . 114.4(10)
N3 C14 C15 C16 . . 125.4(7)
C13 C14 C15 C16 . . -62.6(12)
C20 C15 C16 C17 . . -0.5(11)
C14 C15 C16 C17 . . 176.4(7)
C15 C16 C17 C18 . . 0.4(13)
C16 C17 C18 C19 . . -0.5(14)
C17 C18 C19 C20 . . 0.7(15)
C16 C15 C20 C19 . . 0.8(12)
C14 C15 C20 C19 . . -176.2(7)
C18 C19 C20 C15 . . -0.9(14)
C22 C21 C22 N4 6 . -1.2(10)
C22 C21 C22 C23 6 . -178.3(4)
N4 C22 C23 C24 . . -154.6(6)
C21 C22 C23 C24 . . 22.1(11)
N4 C22 C23 C28 . . 23.4(10)
C21 C22 C23 C28 . . -159.8(8)
C28 C23 C24 C25 . . 1.6(10)
C22 C23 C24 C25 . . 179.8(6)
C23 C24 C25 C26 . . 0.9(11)
C24 C25 C26 C27 . . -2.2(11)
C25 C26 C27 C28 . . 0.9(13)
C26 C27 C28 C23 . . 1.7(13)
C24 C23 C28 C27 . . -2.9(11)
C22 C23 C28 C27 . . 179.0(7)
C5 C6 N1 C1 . . 4.6(10)
C7 C6 N1 C1 . . -176.5(6)
C5 C6 N1 Pd1 . . -177.3(6)
C7 C6 N1 Pd1 . . 1.5(7)
C2 C1 N1 Pd1 . . 179.3(6)
C11 C12 N2 C7 . . 3.3(11)
C11 C12 N2 Pd1 . . -180.0(6)
C8 C7 N2 C12 . . -4.9(10)
C6 C7 N2 C12 . . 174.7(6)
C8 C7 N2 Pd1 . . 178.0(5)
C6 C7 N2 Pd1 . . -2.4(7)
C13 C14 N3 N3 . 6 1.3(8)
C15 C14 N3 N3 . 6 174.8(5)
C13 C14 N3 Pd1 . . 175.8(7)
C15 C14 N3 Pd1 . . -10.8(11)
C21 C22 N4 N4 . 6 0.8(7)
C23 C22 N4 N4 . 6 178.0(5)
C21 C22 N4 Pd1 . . -172.3(6)
C23 C22 N4 Pd1 . . 4.9(10)
C12 N2 Pd1 N1 . . -174.4(6)
C7 N2 Pd1 N1 . . 2.5(4)
C12 N2 Pd1 N4 . . 2.9(6)
C7 N2 Pd1 N4 . . 179.8(4)
C12 N2 Pd1 Pd1 . 6 -63.0(6)
C7 N2 Pd1 Pd1 . 6 113.9(4)
C6 N1 Pd1 N2 . . -2.2(4)
C1 N1 Pd1 N2 . . 175.6(6)
C6 N1 Pd1 N3 . . -178.6(4)
C1 N1 Pd1 N3 . . -0.7(6)
C6 N1 Pd1 Pd1 . 6 -112.3(4)
C1 N1 Pd1 Pd1 . 6 65.5(6)
C14 N3 Pd1 N1 . . -61.8(7)
N3 N3 Pd1 N1 6 . 112.4(5)
C14 N3 Pd1 N4 . . 121.1(7)
N3 N3 Pd1 N4 6 . -64.7(5)
C14 N3 Pd1 Pd1 . 6 -174.2(8)
N3 N3 Pd1 Pd1 6 6 0.0
C22 N4 Pd1 N2 . . 61.0(7)
N4 N4 Pd1 N2 6 . -111.8(4)
C22 N4 Pd1 N3 . . -122.7(7)
N4 N4 Pd1 N3 6 . 64.5(4)
C22 N4 Pd1 Pd1 . 6 172.8(7)
N4 N4 Pd1 Pd1 6 6 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139071387
