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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/65/7016574.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_7016574
loop_
_publ_author_name
'Ahn, Jungmin'
'Min Kim, Sung'
'Hwan Noh, Tae'
'Jung, Ok-Sang'
_publ_section_title
;
 Pseudorotaxane-type n-hydrocarbon container. Metallacyclodimer of
 ionic palladium(ii) complexes containing
 1,3-bis(4-pyridyl)tetramethyldisiloxane.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8520
_journal_page_last               8522
_journal_paper_doi               10.1039/c1dt10980d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C50 H86 F12 N8 O14 Pd2 S4 Si4'
_chemical_formula_weight         1704.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.2680(10)
_cell_angle_beta                 99.3650(10)
_cell_angle_gamma                91.0070(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0994(2)
_cell_length_b                   13.5934(2)
_cell_length_c                   13.6673(3)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.50
_cell_volume                     1839.05(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33960
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0345
_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)+(0.0496P)²+1.9818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                8364
_reflns_number_total             9111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10980d.txt
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7016574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.227297(15) 0.848368(11) 0.294776(11) 0.02358(6) Uani 1 1 d . . .
Si1 Si 0.32154(7) 0.65443(5) -0.16018(5) 0.03375(14) Uani 1 1 d . . .
Si2 Si 0.03450(8) 0.60928(5) -0.29707(6) 0.04318(18) Uani 1 1 d . . .
S1 S 0.15097(7) 0.00994(5) 0.78639(5) 0.04159(15) Uani 1 1 d . . .
S2 S 0.34907(7) 0.27331(5) 0.60352(5) 0.03977(14) Uani 1 1 d . . .
F1 F 0.3631(2) -0.0267(2) 0.9121(2) 0.0902(8) Uani 1 1 d . . .
F2 F 0.3383(3) 0.1263(2) 0.8953(2) 0.1004(9) Uani 1 1 d . . .
F3 F 0.2133(4) 0.0535(3) 0.97784(19) 0.1262(13) Uani 1 1 d . . .
F4 F 0.3984(4) 0.3318(4) 0.4387(3) 0.164(2) Uani 1 1 d . . .
F5 F 0.2921(3) 0.4338(2) 0.5207(3) 0.1467(17) Uani 1 1 d . . .
F6 F 0.5002(3) 0.4183(3) 0.5711(4) 0.194(3) Uani 1 1 d . . .
O1 O 0.1708(2) 0.61720(13) -0.21414(14) 0.0428(4) Uani 1 1 d . . .
O3 O 0.0558(2) 0.08706(16) 0.78834(18) 0.0536(5) Uani 1 1 d . . .
O4 O 0.2308(3) 0.0098(3) 0.70927(19) 0.0800(9) Uani 1 1 d . . .
O5 O 0.1003(3) -0.08501(19) 0.7999(3) 0.0927(11) Uani 1 1 d . . .
O6 O 0.3476(3) 0.3243(2) 0.7000(2) 0.0898(10) Uani 1 1 d . . .
O7 O 0.2223(2) 0.23537(18) 0.5516(2) 0.0613(6) Uani 1 1 d . . .
O8 O 0.4589(2) 0.20911(18) 0.60101(19) 0.0588(6) Uani 1 1 d . . .
N1 N 0.26247(19) 0.80004(14) 0.15581(14) 0.0281(4) Uani 1 1 d . . .
N2 N -0.14379(19) 0.28893(13) -0.29742(14) 0.0286(4) Uani 1 1 d . . .
N3 N 0.3145(2) 0.98688(14) 0.29453(15) 0.0312(4) Uani 1 1 d . . .
N4 N 0.2004(2) 0.89609(14) 0.43864(14) 0.0297(4) Uani 1 1 d . . .
C1 C 0.3732(2) 0.74956(19) 0.14476(18) 0.0343(5) Uani 1 1 d . . .
H1 H 0.4371 0.7432 0.2007 0.041 Uiso 1 1 calc R . .
C2 C 0.3947(2) 0.70691(19) 0.05260(18) 0.0353(5) Uani 1 1 d . . .
H2 H 0.4722 0.6721 0.0475 0.042 Uiso 1 1 calc R . .
C3 C 0.3015(2) 0.71545(16) -0.03304(16) 0.0296(4) Uani 1 1 d . . .
C4 C 0.1896(2) 0.77045(18) -0.01943(18) 0.0341(5) Uani 1 1 d . . .
H4 H 0.1260 0.7803 -0.0745 0.041 Uiso 1 1 calc R . .
C5 C 0.1717(2) 0.81050(17) 0.07432(18) 0.0321(5) Uani 1 1 d . . .
H5 H 0.0950 0.8456 0.0814 0.039 Uiso 1 1 calc R . .
C6 C 0.4304(4) 0.5471(2) -0.1457(2) 0.0582(9) Uani 1 1 d . . .
H6A H 0.3979 0.5057 -0.1015 0.087 Uiso 1 1 calc R . .
H6B H 0.5206 0.5702 -0.1185 0.087 Uiso 1 1 calc R . .
H6C H 0.4291 0.5098 -0.2097 0.087 Uiso 1 1 calc R . .
C7 C 0.3920(4) 0.7460(3) -0.2302(2) 0.0555(8) Uani 1 1 d . . .
H7A H 0.4001 0.7153 -0.2956 0.083 Uiso 1 1 calc R . .
H7B H 0.4789 0.7695 -0.1953 0.083 Uiso 1 1 calc R . .
H7C H 0.3334 0.8006 -0.2362 0.083 Uiso 1 1 calc R . .
C8 C 0.0743(5) 0.6251(3) -0.4206(3) 0.0835(15) Uani 1 1 d . . .
H8A H 0.1082 0.6915 -0.4207 0.125 Uiso 1 1 calc R . .
H8B H -0.0054 0.6129 -0.4697 0.125 Uiso 1 1 calc R . .
H8C H 0.1410 0.5791 -0.4362 0.125 Uiso 1 1 calc R . .
C9 C -0.0869(4) 0.7014(2) -0.2624(4) 0.0890(16) Uani 1 1 d . . .
H9A H -0.1107 0.6899 -0.1992 0.133 Uiso 1 1 calc R . .
H9B H -0.1661 0.6953 -0.3125 0.133 Uiso 1 1 calc R . .
H9C H -0.0472 0.7668 -0.2573 0.133 Uiso 1 1 calc R . .
C10 C -0.0381(3) 0.48061(16) -0.29652(17) 0.0329(5) Uani 1 1 d . . .
C11 C 0.0444(2) 0.40134(17) -0.27971(19) 0.0341(5) Uani 1 1 d . . .
H11 H 0.1372 0.4118 -0.2679 0.041 Uiso 1 1 calc R . .
C12 C -0.0100(2) 0.30706(16) -0.28031(18) 0.0323(5) Uani 1 1 d . . .
H12 H 0.0471 0.2551 -0.2686 0.039 Uiso 1 1 calc R . .
C13 C -0.2252(3) 0.36404(18) -0.3133(2) 0.0363(5) Uani 1 1 d . . .
H13 H -0.3176 0.3516 -0.3249 0.044 Uiso 1 1 calc R . .
C14 C -0.1763(3) 0.45969(18) -0.3130(2) 0.0387(5) Uani 1 1 d . . .
H14 H -0.2357 0.5104 -0.3238 0.046 Uiso 1 1 calc R . .
C15 C 0.2341(3) 1.0465(2) 0.2262(3) 0.0582(9) Uani 1 1 d . A .
H15A H 0.1453 1.0513 0.2425 0.087 Uiso 1 1 calc R . .
H15B H 0.2289 1.0158 0.1589 0.087 Uiso 1 1 calc R . .
H15C H 0.2752 1.1116 0.2322 0.087 Uiso 1 1 calc R . .
C16 C 0.4505(3) 0.9821(2) 0.2656(3) 0.0612(9) Uani 1 1 d . A .
H16A H 0.4423 0.9574 0.1963 0.092 Uiso 1 1 calc R . .
H16B H 0.5042 0.9387 0.3052 0.092 Uiso 1 1 calc R . .
H16C H 0.4925 1.0472 0.2767 0.092 Uiso 1 1 calc R . .
C17 C 0.3406(4) 1.0295(3) 0.4010(3) 0.0440(8) Uani 0.80 1 d P A 1
H17A H 0.3549 1.1007 0.4054 0.053 Uiso 0.80 1 calc PR A 1
H17B H 0.4210 1.0021 0.4351 0.053 Uiso 0.80 1 calc PR A 1
C18 C 0.2238(5) 1.0062(3) 0.4499(3) 0.0418(9) Uani 0.80 1 d P A 1
H18A H 0.1444 1.0373 0.4189 0.050 Uiso 0.80 1 calc PR A 1
H18B H 0.2421 1.0315 0.5201 0.050 Uiso 0.80 1 calc PR A 1
C17' C 0.2478(12) 1.0512(8) 0.3777(9) 0.030(2) Uiso 0.20 1 d P A 2
H17C H 0.2889 1.1174 0.3923 0.036 Uiso 0.20 1 calc PR A 2
H17D H 0.1521 1.0562 0.3559 0.036 Uiso 0.20 1 calc PR A 2
C18' C 0.2741(17) 0.9968(14) 0.4649(13) 0.037(4) Uiso 0.20 1 d P A 2
H18C H 0.2424 1.0331 0.5212 0.044 Uiso 0.20 1 calc PR A 2
H18D H 0.3697 0.9882 0.4830 0.044 Uiso 0.20 1 calc PR A 2
C19 C 0.2930(3) 0.8450(2) 0.51058(19) 0.0440(6) Uani 1 1 d . A .
H19A H 0.2868 0.8723 0.5774 0.066 Uiso 1 1 calc R . .
H19B H 0.3834 0.8540 0.4989 0.066 Uiso 1 1 calc R . .
H19C H 0.2688 0.7756 0.5021 0.066 Uiso 1 1 calc R . .
C20 C 0.0620(3) 0.8790(2) 0.4583(2) 0.0388(5) Uani 1 1 d . A .
H20A H 0.0409 0.8092 0.4504 0.058 Uiso 1 1 calc R . .
H20B H -0.0005 0.9106 0.4120 0.058 Uiso 1 1 calc R . .
H20C H 0.0561 0.9062 0.5253 0.058 Uiso 1 1 calc R . .
C21 C -0.2009(6) 0.6758(4) 0.0099(5) 0.1101(19) Uani 1 1 d . . .
H21A H -0.1633 0.7021 0.0769 0.165 Uiso 1 1 calc R . .
H21B H -0.2969 0.6801 0.0006 0.165 Uiso 1 1 calc R . .
H21C H -0.1658 0.7133 -0.0364 0.165 Uiso 1 1 calc R . .
C22 C -0.1646(6) 0.5689(4) -0.0081(5) 0.1098(19) Uani 1 1 d . . .
H22A H -0.2046 0.5316 0.0369 0.132 Uiso 1 1 calc R . .
H22B H -0.2046 0.5432 -0.0757 0.132 Uiso 1 1 calc R . .
C23 C -0.0184(5) 0.5506(3) 0.0053(4) 0.0846(13) Uani 1 1 d . . .
H23A H 0.0202 0.5846 -0.0428 0.102 Uiso 1 1 calc R . .
H23B H 0.0223 0.5805 0.0713 0.102 Uiso 1 1 calc R . .
C24 C 0.2720(4) 0.0427(3) 0.8985(3) 0.0597(8) Uani 1 1 d . . .
C25 C 0.3870(4) 0.3681(4) 0.5299(5) 0.0967(19) 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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N1 Pd1 N2 87.06(8) . 2_565
N1 Pd1 N4 177.41(7) . .
N2 Pd1 N4 93.27(7) 2_565 .
N1 Pd1 N3 93.51(8) . .
N2 Pd1 N3 178.88(8) 2_565 .
N4 Pd1 N3 86.13(8) . .
O1 Si1 C7 110.87(14) . .
O1 Si1 C6 110.13(14) . .
C7 Si1 C6 111.58(18) . .
O1 Si1 C3 105.20(11) . .
C7 Si1 C3 109.50(13) . .
C6 Si1 C3 109.36(13) . .
O1 Si2 C8 110.51(16) . .
O1 Si2 C9 111.14(15) . .
C8 Si2 C9 110.4(3) . .
O1 Si2 C10 105.02(10) . .
C8 Si2 C10 110.21(15) . .
C9 Si2 C10 109.47(16) . .
O5 S1 O4 114.7(2) . .
O5 S1 O3 114.76(16) . .
O4 S1 O3 115.03(16) . .
O5 S1 C24 103.24(19) . .
O4 S1 C24 102.94(18) . .
O3 S1 C24 103.92(16) . .
O7 S2 O6 115.15(19) . .
O7 S2 O8 116.57(16) . .
O6 S2 O8 112.92(16) . .
O7 S2 C25 102.05(17) . .
O6 S2 C25 104.4(3) . .
O8 S2 C25 103.4(2) . .
Si1 O1 Si2 157.94(14) . .
C1 N1 C5 118.8(2) . .
C1 N1 Pd1 119.76(15) . .
C5 N1 Pd1 121.25(16) . .
C13 N2 C12 119.0(2) . .
C13 N2 Pd1 118.61(16) . 2_565
C12 N2 Pd1 122.38(15) . 2_565
C15 N3 C17 115.6(3) . .
C15 N3 C16 107.0(2) . .
C17 N3 C16 104.1(3) . .
C15 N3 C17' 83.8(5) . .
C17 N3 C17' 37.6(4) . .
C16 N3 C17' 135.6(5) . .
C15 N3 Pd1 112.49(16) . .
C17 N3 Pd1 104.98(17) . .
C16 N3 Pd1 112.61(16) . .
C17' N3 Pd1 101.6(4) . .
C19 N4 C20 107.6(2) . .
C19 N4 C18 113.9(3) . .
C20 N4 C18 106.0(2) . .
C19 N4 C18' 95.3(6) . .
C20 N4 C18' 122.2(7) . .
C18 N4 C18' 20.5(6) . .
C19 N4 Pd1 109.82(15) . .
C20 N4 Pd1 114.34(15) . .
C18 N4 Pd1 105.22(18) . .
C18' N4 Pd1 105.6(7) . .
N1 C1 C2 121.8(2) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C2 C3 120.7(2) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 116.1(2) . .
C4 C3 Si1 121.17(17) . .
C2 C3 Si1 122.73(18) . .
C5 C4 C3 121.0(2) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C4 121.6(2) . .
N1 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C14 116.5(2) . .
C11 C10 Si2 121.20(19) . .
C14 C10 Si2 122.25(18) . .
C12 C11 C10 120.7(2) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
N2 C12 C11 121.4(2) . .
N2 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
N2 C13 C14 122.0(2) . .
N2 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C13 C14 C10 120.3(2) . .
C13 C14 H14 119.8 . .
C10 C14 H14 119.8 . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 C18 109.7(3) . .
N3 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
N3 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
C17 C18 N4 108.7(3) . .
C17 C18 H18A 109.9 . .
N4 C18 H18A 109.9 . .
C17 C18 H18B 109.9 . .
N4 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C18' C17' N3 104.2(10) . .
C18' C17' H17C 110.9 . .
N3 C17' H17C 110.9 . .
C18' C17' H17D 110.9 . .
N3 C17' H17D 110.9 . .
H17C C17' H17D 108.9 . .
C17' C18' N4 108.1(12) . .
C17' C18' H18C 110.1 . .
N4 C18' H18C 110.1 . .
C17' C18' H18D 110.1 . .
N4 C18' H18D 110.1 . .
H18C C18' H18D 108.4 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C21 115.5(5) . .
C23 C22 H22A 108.4 . .
C21 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
C21 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C23 C23 C22 116.5(5) 2_565 .
C23 C23 H23A 108.2 2_565 .
C22 C23 H23A 108.2 . .
C23 C23 H23B 108.2 2_565 .
C22 C23 H23B 108.2 . .
H23A C23 H23B 107.3 . .
F3 C24 F2 107.7(3) . .
F3 C24 F1 107.6(3) . .
F2 C24 F1 106.9(3) . .
F3 C24 S1 111.2(3) . .
F2 C24 S1 111.8(3) . .
F1 C24 S1 111.5(2) . .
F4 C25 F5 106.1(4) . .
F4 C25 F6 108.5(5) . .
F5 C25 F6 106.4(4) . .
F4 C25 S2 112.0(4) . .
F5 C25 S2 112.2(4) . .
F6 C25 S2 111.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.0299(19) .
Pd1 N2 2.0408(19) 2_565
Pd1 N4 2.0646(19) .
Pd1 N3 2.0653(19) .
Si1 O1 1.626(2) .
Si1 C7 1.850(3) .
Si1 C6 1.850(3) .
Si1 C3 1.885(2) .
Si2 O1 1.6286(19) .
Si2 C8 1.832(4) .
Si2 C9 1.847(4) .
Si2 C10 1.886(2) .
S1 O5 1.422(3) .
S1 O4 1.427(3) .
S1 O3 1.435(2) .
S1 C24 1.806(3) .
S2 O7 1.418(2) .
S2 O6 1.424(3) .
S2 O8 1.426(2) .
S2 C25 1.791(4) .
F1 C24 1.337(4) .
F2 C24 1.317(5) .
F3 C24 1.314(5) .
F4 C25 1.313(8) .
F5 C25 1.322(6) .
F6 C25 1.330(5) .
N1 C1 1.343(3) .
N1 C5 1.344(3) .
N2 C13 1.336(3) .
N2 C12 1.347(3) .
N2 Pd1 2.0408(18) 2_565
N3 C15 1.460(3) .
N3 C17 1.486(4) .
N3 C16 1.490(4) .
N3 C17' 1.601(12) .
N4 C19 1.482(3) .
N4 C20 1.485(3) .
N4 C18 1.499(4) .
N4 C18' 1.525(18) .
C1 C2 1.380(3) .
C1 H1 0.9300 .
C2 C3 1.394(3) .
C2 H2 0.9300 .
C3 C4 1.392(3) .
C4 C5 1.377(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.390(3) .
C10 C14 1.396(4) .
C11 C12 1.384(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.382(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.493(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C17' C18' 1.46(2) .
C17' H17C 0.9700 .
C17' H17D 0.9700 .
C18' H18C 0.9700 .
C18' H18D 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.509(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.487(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C23 1.429(9) 2_565
C23 H23A 0.9700 .
C23 H23B 0.9700 .
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
C7 Si1 O1 Si2 0.7(4) . .
C6 Si1 O1 Si2 -123.3(4) . .
C3 Si1 O1 Si2 119.0(4) . .
C8 Si2 O1 Si1 32.9(4) . .
C9 Si2 O1 Si1 -90.0(4) . .
C10 Si2 O1 Si1 151.7(4) . .
N2 Pd1 N1 C1 -84.36(19) 2_565 .
N4 Pd1 N1 C1 12.9(17) . .
N3 Pd1 N1 C1 94.66(19) . .
N2 Pd1 N1 C5 90.21(18) 2_565 .
N4 Pd1 N1 C5 -172.6(15) . .
N3 Pd1 N1 C5 -90.76(18) . .
N1 Pd1 N3 C15 70.5(2) . .
N2 Pd1 N3 C15 -169(4) 2_565 .
N4 Pd1 N3 C15 -112.1(2) . .
N1 Pd1 N3 C17 -163.0(2) . .
N2 Pd1 N3 C17 -43(4) 2_565 .
N4 Pd1 N3 C17 14.4(2) . .
N1 Pd1 N3 C16 -50.5(2) . .
N2 Pd1 N3 C16 70(4) 2_565 .
N4 Pd1 N3 C16 127.0(2) . .
N1 Pd1 N3 C17' 158.5(4) . .
N2 Pd1 N3 C17' -81(4) 2_565 .
N4 Pd1 N3 C17' -24.1(4) . .
N1 Pd1 N4 C19 -26.7(17) . .
N2 Pd1 N4 C19 70.38(17) 2_565 .
N3 Pd1 N4 C19 -108.67(17) . .
N1 Pd1 N4 C20 -147.8(15) . .
N2 Pd1 N4 C20 -50.73(17) 2_565 .
N3 Pd1 N4 C20 130.22(17) . .
N1 Pd1 N4 C18 96.2(16) . .
N2 Pd1 N4 C18 -166.7(2) 2_565 .
N3 Pd1 N4 C18 14.3(2) . .
N1 Pd1 N4 C18' 74.9(17) . .
N2 Pd1 N4 C18' 172.0(6) 2_565 .
N3 Pd1 N4 C18' -7.0(6) . .
C5 N1 C1 C2 -1.2(4) . .
Pd1 N1 C1 C2 173.49(19) . .
N1 C1 C2 C3 0.4(4) . .
C1 C2 C3 C4 1.3(4) . .
C1 C2 C3 Si1 -177.4(2) . .
O1 Si1 C3 C4 -36.5(2) . .
C7 Si1 C3 C4 82.7(2) . .
C6 Si1 C3 C4 -154.8(2) . .
O1 Si1 C3 C2 142.1(2) . .
C7 Si1 C3 C2 -98.7(2) . .
C6 Si1 C3 C2 23.8(3) . .
C2 C3 C4 C5 -2.2(4) . .
Si1 C3 C4 C5 176.50(19) . .
C1 N1 C5 C4 0.3(4) . .
Pd1 N1 C5 C4 -174.34(18) . .
C3 C4 C5 N1 1.5(4) . .
O1 Si2 C10 C11 -34.2(2) . .
C8 Si2 C10 C11 84.8(3) . .
C9 Si2 C10 C11 -153.6(3) . .
O1 Si2 C10 C14 145.9(2) . .
C8 Si2 C10 C14 -95.1(3) . .
C9 Si2 C10 C14 26.5(3) . .
C14 C10 C11 C12 0.4(4) . .
Si2 C10 C11 C12 -179.45(19) . .
C13 N2 C12 C11 -0.5(4) . .
Pd1 N2 C12 C11 -178.17(18) 2_565 .
C10 C11 C12 N2 0.2(4) . .
C12 N2 C13 C14 0.2(4) . .
Pd1 N2 C13 C14 177.9(2) 2_565 .
N2 C13 C14 C10 0.5(4) . .
C11 C10 C14 C13 -0.7(4) . .
Si2 C10 C14 C13 179.1(2) . .
C15 N3 C17 C18 83.0(4) . .
C16 N3 C17 C18 -160.1(3) . .
C17' N3 C17 C18 48.0(7) . .
Pd1 N3 C17 C18 -41.6(3) . .
N3 C17 C18 N4 57.2(5) . .
C19 N4 C18 C17 79.4(4) . .
C20 N4 C18 C17 -162.4(3) . .
C18' N4 C18 C17 53(2) . .
Pd1 N4 C18 C17 -40.9(4) . .
C15 N3 C17' C18' 164.7(10) . .
C17 N3 C17' C18' -46.6(9) . .
C16 N3 C17' C18' -87.4(10) . .
Pd1 N3 C17' C18' 53.0(10) . .
N3 C17' C18' N4 -63.8(12) . .
C19 N4 C18' C17' 153.4(10) . .
C20 N4 C18' C17' -91.9(12) . .
C18 N4 C18' C17' -50.6(17) . .
Pd1 N4 C18' C17' 41.1(12) . .
C21 C22 C23 C23 176.2(6) . 2_565
O5 S1 C24 F3 -65.0(3) . .
O4 S1 C24 F3 175.3(3) . .
O3 S1 C24 F3 55.1(3) . .
O5 S1 C24 F2 174.6(3) . .
O4 S1 C24 F2 55.0(3) . .
O3 S1 C24 F2 -65.3(3) . .
O5 S1 C24 F1 55.0(3) . .
O4 S1 C24 F1 -64.6(3) . .
O3 S1 C24 F1 175.1(3) . .
O7 S2 C25 F4 -62.8(4) . .
O6 S2 C25 F4 177.0(3) . .
O8 S2 C25 F4 58.6(3) . .
O7 S2 C25 F5 56.4(5) . .
O6 S2 C25 F5 -63.9(4) . .
O8 S2 C25 F5 177.8(4) . .
O7 S2 C25 F6 175.5(5) . .
O6 S2 C25 F6 55.3(5) . .
O8 S2 C25 F6 -63.0(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157021
