#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/54/4325478.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_4325478
loop_
_publ_author_name
'Liao-Yuan Yao'
'Lin Qin'
'Ting-Zheng Xie'
'Yi-Zhi Li'
'Shu-Yan Yu'
_publ_section_title
;
 Synthesis and Anion Sensing of Water-Soluble Metallomacrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6055
_journal_page_last               6062
_journal_paper_doi               10.1021/ic200047t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C56 H68 N12 Pd2, 4(F6 P), 4(H2 O)'
_chemical_formula_sum            'C56 H76 F24 N12 O4 P4 Pd2'
_chemical_formula_weight         1773.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.1050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1271(10)
_cell_length_b                   29.7501(15)
_cell_length_c                   14.7561(8)
_cell_measurement_reflns_used    7567
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.28
_cell_volume                     9033.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(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       'phi and omega scans'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28029
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                5432
_reflns_number_total             8892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200047t_si_002_2.cif
_cod_data_source_block           1a
_cod_database_code               4325478
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3025(3) 0.5579(2) 0.5386(4) 0.0731(16) Uani 1 1 d .
H1A H 0.2833 0.5478 0.4760 0.088 Uiso 1 1 calc R
H1B H 0.3452 0.5701 0.5394 0.088 Uiso 1 1 calc R
C2 C 0.3084(3) 0.51934(19) 0.6047(4) 0.0675(15) Uani 1 1 d .
H2A H 0.2666 0.5047 0.5979 0.081 Uiso 1 1 calc R
H2B H 0.3390 0.4975 0.5908 0.081 Uiso 1 1 calc R
C3 C 0.2785(3) 0.6387(2) 0.5273(4) 0.0776(17) Uani 1 1 d .
H3A H 0.2691 0.6371 0.4606 0.116 Uiso 1 1 calc R
H3B H 0.3240 0.6445 0.5506 0.116 Uiso 1 1 calc R
H3C H 0.2536 0.6626 0.5461 0.116 Uiso 1 1 calc R
C4 C 0.1910(3) 0.58323(19) 0.5322(4) 0.0644(14) Uani 1 1 d .
H4A H 0.1793 0.5870 0.4659 0.097 Uiso 1 1 calc R
H4B H 0.1654 0.6031 0.5607 0.097 Uiso 1 1 calc R
H4C H 0.1831 0.5527 0.5477 0.097 Uiso 1 1 calc R
C5 C 0.4024(3) 0.53987(19) 0.7246(4) 0.0687(15) Uani 1 1 d .
H5A H 0.4216 0.5116 0.7143 0.103 Uiso 1 1 calc R
H5B H 0.4166 0.5482 0.7888 0.103 Uiso 1 1 calc R
H5C H 0.4155 0.5625 0.6862 0.103 Uiso 1 1 calc R
C6 C 0.3135(3) 0.50056(16) 0.7666(4) 0.0711(15) Uani 1 1 d .
H6A H 0.3216 0.4710 0.7457 0.107 Uiso 1 1 calc R
H6B H 0.2683 0.5034 0.7674 0.107 Uiso 1 1 calc R
H6C H 0.3395 0.5053 0.8282 0.107 Uiso 1 1 calc R
C7 C 0.3721(2) 0.61217(16) 0.8946(3) 0.0523(11) Uani 1 1 d .
H7 H 0.4068 0.6168 0.8665 0.063 Uiso 1 1 calc R
C8 C 0.2780(2) 0.59578(17) 0.9154(3) 0.0560(12) Uani 1 1 d .
H8 H 0.2348 0.5867 0.9039 0.067 Uiso 1 1 calc R
C9 C 0.3146(2) 0.60794(16) 0.9998(4) 0.0526(11) Uani 1 1 d .
H9 H 0.3018 0.6091 1.0561 0.063 Uiso 1 1 calc R
C10 C 0.4369(2) 0.62893(15) 1.0514(3) 0.0530(11) Uani 1 1 d .
H10A H 0.4695 0.6380 1.0182 0.064 Uiso 1 1 calc R
H10B H 0.4528 0.6028 1.0890 0.064 Uiso 1 1 calc R
C11 C 0.4224(2) 0.66931(14) 1.1164(3) 0.0460(10) Uani 1 1 d .
C12 C 0.4164(2) 0.66176(14) 1.2070(3) 0.0471(10) Uani 1 1 d .
C13 C 0.4144(2) 0.61842(14) 1.2421(3) 0.0493(11) Uani 1 1 d .
H13 H 0.4166 0.5944 1.2027 0.059 Uiso 1 1 calc R
C14 C 0.4093(3) 0.60897(16) 1.3323(4) 0.0604(13) Uani 1 1 d .
H14 H 0.4092 0.5795 1.3534 0.072 Uiso 1 1 calc R
C15 C 0.4042(2) 0.64524(18) 1.3903(4) 0.0550(12) Uani 1 1 d .
H15 H 0.4006 0.6406 1.4513 0.066 Uiso 1 1 calc R
C16 C 0.4047(2) 0.68857(17) 1.3543(3) 0.0513(11) Uani 1 1 d .
H16 H 0.4009 0.7127 1.3929 0.062 Uiso 1 1 calc R
C17 C 0.4104(2) 0.69790(13) 1.2642(3) 0.0457(10) Uani 1 1 d .
C18 C 0.4105(2) 0.74158(14) 1.2308(3) 0.0489(10) Uani 1 1 d .
C19 C 0.4166(2) 0.74912(14) 1.1402(3) 0.0477(10) Uani 1 1 d .
C20 C 0.4149(2) 0.79319(15) 1.1039(3) 0.0560(12) Uani 1 1 d .
H20 H 0.4091 0.8173 1.1412 0.067 Uiso 1 1 calc R
C21 C 0.4220(3) 0.80145(17) 1.0135(4) 0.0639(13) Uani 1 1 d .
H21 H 0.4216 0.8308 0.9915 0.077 Uiso 1 1 calc R
C22 C 0.4296(2) 0.76538(16) 0.9565(3) 0.0518(11) Uani 1 1 d .
H22 H 0.4347 0.7703 0.8964 0.062 Uiso 1 1 calc R
C23 C 0.4293(2) 0.72160(16) 0.9911(3) 0.0570(12) Uani 1 1 d .
H23 H 0.4337 0.6975 0.9529 0.068 Uiso 1 1 calc R
C24 C 0.4225(2) 0.71299(15) 1.0830(3) 0.0513(11) Uani 1 1 d .
C25 C 0.1733(2) 0.65736(16) 0.7078(4) 0.0553(12) Uani 1 1 d .
H25 H 0.1430 0.6342 0.6971 0.066 Uiso 1 1 calc R
C26 C 0.2625(3) 0.69555(16) 0.7326(4) 0.0563(12) Uani 1 1 d .
H26 H 0.3064 0.7028 0.7438 0.068 Uiso 1 1 calc R
C27 C 0.2143(2) 0.72520(16) 0.7311(3) 0.0515(11) Uani 1 1 d .
H27 H 0.2182 0.7562 0.7377 0.062 Uiso 1 1 calc R
C28 C 0.0887(2) 0.71553(17) 0.7016(4) 0.0609(14) Uani 1 1 d .
H28A H 0.0622 0.6915 0.7176 0.073 Uiso 1 1 calc R
H28B H 0.0720 0.7238 0.6370 0.073 Uiso 1 1 calc R
F1 F 0.50481(15) 0.63817(12) 0.8242(2) 0.0824(10) Uani 1 1 d .
F2 F 0.51280(18) 0.70594(13) 0.8297(3) 0.0918(11) Uani 1 1 d .
F3 F 0.57467(15) 0.67211(11) 0.7531(2) 0.0742(9) Uani 1 1 d .
F4 F 0.49661(14) 0.51912(10) 0.0977(2) 0.0654(7) Uani 1 1 d .
F5 F 0.57512(13) 0.49702(9) 0.0320(2) 0.0653(7) Uani 1 1 d .
F6 F 0.50577(15) 0.54866(10) -0.0374(2) 0.0699(8) Uani 1 1 d .
F7 F 0.26242(17) 0.60514(12) 0.1929(2) 0.0829(10) Uani 1 1 d .
F8 F 0.16086(17) 0.58452(12) 0.1753(3) 0.0849(10) Uani 1 1 d .
F9 F 0.13456(16) 0.64611(13) 0.2245(3) 0.0881(10) Uani 1 1 d .
F10 F 0.23505(17) 0.66871(12) 0.2534(2) 0.0847(10) Uani 1 1 d .
F11 F 0.21535(17) 0.60707(11) 0.3092(2) 0.0812(10) Uani 1 1 d .
F12 F 0.18856(19) 0.64620(12) 0.1147(3) 0.0908(11) Uani 1 1 d .
N1 n 0.2605(2) 0.59383(14) 0.5667(3) 0.0590(10) Uani 1 1 d .
N2 n 0.33101(19) 0.53567(12) 0.7005(3) 0.0521(9) Uani 1 1 d .
N3 n 0.31383(16) 0.59886(10) 0.8505(2) 0.0394(7) Uani 1 1 d .
N4 n 0.37472(16) 0.61807(12) 0.9843(2) 0.0445(8) Uani 1 1 d .
N5 n 0.23739(19) 0.65268(13) 0.7153(3) 0.0548(10) Uani 1 1 d .
N6 n 0.15973(18) 0.70121(12) 0.7183(3) 0.0490(9) Uani 1 1 d .
O1W O 0.0619(6) 0.5251(4) 0.7153(9) 0.073(3) Uani 0.30 1 d P
H1X H 0.0562 0.4971 0.7208 0.087 Uiso 0.30 1 d PR
H1Y H 0.0685 0.5375 0.7686 0.087 Uiso 0.30 1 d PR
O2W O 0.6420(5) 0.0604(4) 0.9745(9) 0.096(4) Uani 0.40 1 d P
H2X H 0.6278 0.0408 1.0068 0.116 Uiso 0.40 1 d PR
H2Y H 0.6466 0.0486 0.9239 0.116 Uiso 0.40 1 d PR
O3W O 0.2474(6) 0.7227(5) 0.0373(11) 0.088(4) Uani 0.30 1 d P
H3X H 0.2704 0.7270 -0.0023 0.106 Uiso 0.30 1 d PR
H3Y H 0.2080 0.7187 0.0090 0.106 Uiso 0.30 1 d PR
O4W O 0.6336(7) 0.7791(4) 0.9382(8) 0.069(3) Uani 0.30 1 d P
H4X H 0.6721 0.7697 0.9415 0.083 Uiso 0.30 1 d PR
H4Y H 0.6291 0.8050 0.9134 0.083 Uiso 0.30 1 d PR
O5W O -0.0046(6) 0.5740(5) 0.5383(12) 0.094(5) Uani 0.30 1 d P
H5X H 0.0297 0.5877 0.5658 0.112 Uiso 0.30 1 d PR
H5Y H -0.0157 0.5554 0.5756 0.112 Uiso 0.30 1 d PR
O6W O 0.9988(5) 0.6325(3) 0.1626(8) 0.085(3) Uani 0.40 1 d P
H6X H 1.0293 0.6190 0.1448 0.102 Uiso 0.40 1 d PR
H6Y H 0.9626 0.6260 0.1263 0.102 Uiso 0.40 1 d PR
P1 P 0.5000 0.67224(6) 0.7500 0.0599(5) Uani 1 2 d S
P2 P 0.5000 0.5000 0.0000 0.0554(4) Uani 1 2 d S
P3 P 0.19977(8) 0.62623(5) 0.21179(12) 0.0698(4) Uani 1 1 d .
Pd1 Pd 0.284635(16) 0.594728(11) 0.71024(2) 0.04425(12) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 N1 109.5(4) . .
C2 C1 H1A 109.8 . .
N1 C1 H1A 109.8 . .
C2 C1 H1B 109.8 . .
N1 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 109.6(5) . .
N2 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
N2 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
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 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 N4 110.8(4) . .
N3 C7 H7 124.6 . .
N4 C7 H7 124.6 . .
N3 C8 C9 109.7(4) . .
N3 C8 H8 125.1 . .
C9 C8 H8 125.2 . .
C8 C9 N4 105.2(4) . .
C8 C9 H9 127.4 . .
N4 C9 H9 127.4 . .
N4 C10 C11 107.5(3) . .
N4 C10 H10A 110.2 . .
C11 C10 H10A 110.2 . .
N4 C10 H10B 110.2 . .
C11 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
C12 C11 C24 120.0(4) . .
C12 C11 C10 121.6(4) . .
C24 C11 C10 118.1(4) . .
C11 C12 C17 120.0(4) . .
C11 C12 C13 121.6(4) . .
C17 C12 C13 118.4(4) . .
C14 C13 C12 124.0(4) . .
C14 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
C13 C14 C15 117.7(4) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
C16 C15 C14 118.2(5) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C17 C16 C15 123.9(4) . .
C17 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
C18 C17 C12 120.0(4) . .
C18 C17 C16 122.2(4) . .
C12 C17 C16 117.8(4) . .
C19 C18 C17 120.0(4) . .
C19 C18 C28 118.4(4) . 7_567
C17 C18 C28 121.3(4) . 7_567
C24 C19 C18 120.0(4) . .
C24 C19 C20 119.0(4) . .
C18 C19 C20 120.9(4) . .
C21 C20 C19 121.7(4) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C22 C21 C20 119.5(4) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 119.1(4) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C22 C23 C24 121.8(4) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C19 C24 C11 120.0(4) . .
C19 C24 C23 118.9(4) . .
C11 C24 C23 121.1(4) . .
N5 C25 N6 109.1(4) . .
N5 C25 H25 125.4 . .
N6 C25 H25 125.4 . .
C27 C26 N5 110.2(4) . .
C27 C26 H26 124.9 . .
N5 C26 H26 124.9 . .
N6 C27 C26 106.2(4) . .
N6 C27 H27 126.9 . .
C26 C27 H27 126.9 . .
N6 C28 C18 104.4(3) . 7_567
N6 C28 H28A 110.9 . .
C18 C28 H28A 110.9 7_567 .
N6 C28 H28B 110.9 . .
C18 C28 H28B 110.9 7_567 .
H28A C28 H28B 108.9 . .
C4 N1 C1 110.9(4) . .
C4 N1 C3 111.6(4) . .
C1 N1 C3 107.4(4) . .
C4 N1 Pd1 110.6(3) . .
C1 N1 Pd1 105.5(3) . .
C3 N1 Pd1 110.6(3) . .
C2 N2 C5 110.6(4) . .
C2 N2 C6 108.3(4) . .
C5 N2 C6 106.6(4) . .
C2 N2 Pd1 107.3(3) . .
C5 N2 Pd1 113.1(3) . .
C6 N2 Pd1 110.8(3) . .
C7 N3 C8 106.4(4) . .
C7 N3 Pd1 123.8(3) . .
C8 N3 Pd1 129.0(3) . .
C7 N4 C9 107.9(4) . .
C7 N4 C10 121.5(4) . .
C9 N4 C10 130.2(4) . .
C25 N5 C26 104.9(4) . .
C25 N5 Pd1 126.1(3) . .
C26 N5 Pd1 128.9(3) . .
C27 N6 C25 109.5(4) . .
C27 N6 C28 131.4(4) . .
C25 N6 C28 118.5(4) . .
H1X O1W H1Y 109.5 . .
H2X O2W H2Y 109.5 . .
H3X O3W H3Y 109.5 . .
H4X O4W H4Y 109.5 . .
H5X O5W H5Y 109.5 . .
H6X O6W H6Y 109.5 . .
F1 P1 F1 93.4(3) 2_656 .
F1 P1 F2 84.8(2) 2_656 2_656
F1 P1 F2 173.7(2) . 2_656
F1 P1 F2 173.7(2) 2_656 .
F1 P1 F2 84.8(2) . .
F2 P1 F2 97.6(3) 2_656 .
F1 P1 F3 85.41(16) 2_656 .
F1 P1 F3 94.40(19) . .
F2 P1 F3 91.5(2) 2_656 .
F2 P1 F3 88.72(17) . .
F1 P1 F3 94.40(19) 2_656 2_656
F1 P1 F3 85.41(16) . 2_656
F2 P1 F3 88.72(17) 2_656 2_656
F2 P1 F3 91.5(2) . 2_656
F3 P1 F3 179.7(3) . 2_656
F5 P2 F5 180.00(6) . 5_665
F5 P2 F6 90.23(15) . .
F5 P2 F6 89.77(15) 5_665 .
F5 P2 F6 89.77(15) . 5_665
F5 P2 F6 90.23(15) 5_665 5_665
F6 P2 F6 180.00(8) . 5_665
F5 P2 F4 90.13(16) . 5_665
F5 P2 F4 89.87(16) 5_665 5_665
F6 P2 F4 89.29(16) . 5_665
F6 P2 F4 90.71(16) 5_665 5_665
F5 P2 F4 89.87(16) . .
F5 P2 F4 90.13(16) 5_665 .
F6 P2 F4 90.71(16) . .
F6 P2 F4 89.29(16) 5_665 .
F4 P2 F4 180.0(2) 5_665 .
F11 P3 F8 90.7(2) . .
F11 P3 F12 176.4(2) . .
F8 P3 F12 91.7(2) . .
F11 P3 F10 87.1(2) . .
F8 P3 F10 175.4(2) . .
F12 P3 F10 90.7(2) . .
F11 P3 F7 90.4(2) . .
F8 P3 F7 91.2(2) . .
F12 P3 F7 86.9(2) . .
F10 P3 F7 92.8(2) . .
F11 P3 F9 92.1(2) . .
F8 P3 F9 86.0(2) . .
F12 P3 F9 90.7(2) . .
F10 P3 F9 90.1(2) . .
F7 P3 F9 176.2(2) . .
N5 Pd1 N3 87.07(14) . .
N5 Pd1 N2 178.04(17) . .
N3 Pd1 N2 94.86(14) . .
N5 Pd1 N1 92.27(16) . .
N3 Pd1 N1 175.68(16) . .
N2 Pd1 N1 85.83(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.493(8) .
C1 N1 1.506(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.468(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.539(7) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N1 1.475(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N2 1.475(6) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N2 1.531(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N3 1.317(5) .
C7 N4 1.325(6) .
C7 H7 0.9300 .
C8 N3 1.352(6) .
C8 C9 1.359(7) .
C8 H8 0.9300 .
C9 N4 1.374(6) .
C9 H9 0.9300 .
C10 N4 1.490(6) .
C10 C11 1.609(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.390(6) .
C11 C24 1.390(6) .
C12 C17 1.390(6) .
C12 C13 1.394(6) .
C13 C14 1.389(7) .
C13 H13 0.9300 .
C14 C15 1.396(7) .
C14 H14 0.9300 .
C15 C16 1.395(7) .
C15 H15 0.9300 .
C16 C17 1.391(6) .
C16 H16 0.9300 .
C17 C18 1.390(6) .
C18 C19 1.390(7) .
C18 C28 1.618(6) 7_567
C19 C24 1.390(6) .
C19 C20 1.413(6) .
C20 C21 1.398(7) .
C20 H20 0.9300 .
C21 C22 1.395(7) .
C21 H21 0.9300 .
C22 C23 1.399(7) .
C22 H22 0.9300 .
C23 C24 1.418(7) .
C23 H23 0.9300 .
C25 N5 1.340(6) .
C25 N6 1.352(6) .
C25 H25 0.9300 .
C26 C27 1.344(6) .
C26 N5 1.383(6) .
C26 H26 0.9300 .
C27 N6 1.332(6) .
C27 H27 0.9300 .
C28 N6 1.524(6) .
C28 C18 1.618(6) 7_567
C28 H28A 0.9700 .
C28 H28B 0.9700 .
F1 P1 1.478(3) .
F2 P1 1.522(4) .
F3 P1 1.568(3) .
F4 P2 1.567(3) .
F5 P2 1.552(3) .
F6 P2 1.564(3) .
F7 P3 1.546(4) .
F8 P3 1.518(4) .
F9 P3 1.549(4) .
F10 P3 1.524(4) .
F11 P3 1.512(4) .
F12 P3 1.519(4) .
N1 Pd1 2.063(4) .
N2 Pd1 2.033(4) .
N3 Pd1 2.025(4) .
N5 Pd1 2.002(4) .
O1W H1X 0.8497 .
O1W H1Y 0.8499 .
O2W H2X 0.8498 .
O2W H2Y 0.8501 .
O3W H3X 0.8501 .
O3W H3Y 0.8502 .
O4W H4X 0.8501 .
O4W H4Y 0.8499 .
O5W H5X 0.8500 .
O5W H5Y 0.8499 .
O6W H6X 0.8500 .
O6W H6Y 0.8500 .
P1 F1 1.478(3) 2_656
P1 F2 1.522(4) 2_656
P1 F3 1.568(3) 2_656
P2 F5 1.552(3) 5_665
P2 F6 1.564(3) 5_665
P2 F4 1.567(3) 5_665
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_4
N1 C1 C2 N2 -53.5(6) . .
N3 C8 C9 N4 -0.7(6) . .
N4 C10 C11 C12 103.3(5) . .
N4 C10 C11 C24 -83.0(5) . .
C24 C11 C12 C17 0.0(7) . .
C10 C11 C12 C17 173.5(4) . .
C24 C11 C12 C13 178.3(4) . .
C10 C11 C12 C13 -8.2(7) . .
C11 C12 C13 C14 179.1(5) . .
C17 C12 C13 C14 -2.6(7) . .
C12 C13 C14 C15 1.7(7) . .
C13 C14 C15 C16 -0.1(7) . .
C14 C15 C16 C17 -0.6(7) . .
C11 C12 C17 C18 0.0(7) . .
C13 C12 C17 C18 -178.4(4) . .
C11 C12 C17 C16 -179.8(4) . .
C13 C12 C17 C16 1.8(6) . .
C15 C16 C17 C18 179.8(4) . .
C15 C16 C17 C12 -0.3(7) . .
C12 C17 C18 C19 0.0(7) . .
C16 C17 C18 C19 179.8(4) . .
C12 C17 C18 C28 -173.5(4) . 7_567
C16 C17 C18 C28 6.3(7) . 7_567
C17 C18 C19 C24 0.0(7) . .
C28 C18 C19 C24 173.7(4) 7_567 .
C17 C18 C19 C20 178.2(4) . .
C28 C18 C19 C20 -8.1(7) 7_567 .
C24 C19 C20 C21 -2.8(8) . .
C18 C19 C20 C21 179.0(5) . .
C19 C20 C21 C22 1.2(8) . .
C20 C21 C22 C23 0.6(8) . .
C21 C22 C23 C24 -0.9(8) . .
C18 C19 C24 C11 0.0(7) . .
C20 C19 C24 C11 -178.3(4) . .
C18 C19 C24 C23 -179.4(4) . .
C20 C19 C24 C23 2.4(7) . .
C12 C11 C24 C19 0.0(7) . .
C10 C11 C24 C19 -173.8(4) . .
C12 C11 C24 C23 179.3(4) . .
C10 C11 C24 C23 5.6(7) . .
C22 C23 C24 C19 -0.6(7) . .
C22 C23 C24 C11 -180.0(5) . .
N5 C26 C27 N6 3.4(6) . .
C2 C1 N1 C4 -81.6(6) . .
C2 C1 N1 C3 156.2(5) . .
C2 C1 N1 Pd1 38.2(5) . .
C1 C2 N2 C5 -83.8(5) . .
C1 C2 N2 C6 159.7(4) . .
C1 C2 N2 Pd1 40.1(5) . .
N4 C7 N3 C8 -0.6(5) . .
N4 C7 N3 Pd1 170.6(3) . .
C9 C8 N3 C7 0.8(6) . .
C9 C8 N3 Pd1 -169.7(3) . .
N3 C7 N4 C9 0.1(5) . .
N3 C7 N4 C10 174.2(4) . .
C8 C9 N4 C7 0.4(5) . .
C8 C9 N4 C10 -173.0(4) . .
C11 C10 N4 C7 134.3(4) . .
C11 C10 N4 C9 -53.2(6) . .
N6 C25 N5 C26 1.1(6) . .
N6 C25 N5 Pd1 177.5(3) . .
C27 C26 N5 C25 -2.8(6) . .
C27 C26 N5 Pd1 -179.1(3) . .
C26 C27 N6 C25 -2.7(5) . .
C26 C27 N6 C28 -173.6(5) . .
N5 C25 N6 C27 0.9(6) . .
N5 C25 N6 C28 173.2(4) . .
C18 C28 N6 C27 -39.3(7) 7_567 .
C18 C28 N6 C25 150.4(4) 7_567 .
C25 N5 Pd1 N3 -102.6(4) . .
C26 N5 Pd1 N3 72.9(4) . .
C25 N5 Pd1 N1 81.7(4) . .
C26 N5 Pd1 N1 -102.8(4) . .
C7 N3 Pd1 N5 -101.8(3) . .
C8 N3 Pd1 N5 67.3(4) . .
C7 N3 Pd1 N2 78.5(3) . .
C8 N3 Pd1 N2 -112.4(4) . .
C2 N2 Pd1 N3 169.7(3) . .
C5 N2 Pd1 N3 -68.0(4) . .
C6 N2 Pd1 N3 51.6(3) . .
C2 N2 Pd1 N1 -14.6(3) . .
C5 N2 Pd1 N1 107.7(4) . .
C6 N2 Pd1 N1 -132.6(4) . .
C4 N1 Pd1 N5 -72.4(3) . .
C1 N1 Pd1 N5 167.6(4) . .
C3 N1 Pd1 N5 51.7(3) . .
C4 N1 Pd1 N2 107.1(3) . .
C1 N1 Pd1 N2 -12.9(3) . .
C3 N1 Pd1 N2 -128.8(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135835
