#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320612.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_4320612
loop_
_publ_author_name
'Zengquan Qin'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Self-Assembly of Polymer and Sheet Structures from Palladium(II)
 Complexes by Hydrogen Bonding between Carboxamide Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6220
_journal_page_last               6228
_journal_paper_doi               10.1021/ic0106625
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C47 H50 F6 N4 O10 P2 Pd S2'
_chemical_formula_weight         1177.37
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1456(4)
_cell_length_b                   21.0391(5)
_cell_length_c                   35.0323(9)
_cell_measurement_temperature    200(2)
_cell_volume                     10426.0(5)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.122
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            38100
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.421
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5486
_reflns_number_total             9094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106625_3.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Pd Pd 0.38336(3) 0.152341(17) 0.107979(10) 0.02305(13) Uani 1 1 d . . .
P1 P 0.43122(10) 0.24727(6) 0.13243(4) 0.0261(3) Uani 1 1 d . . .
P2 P 0.45064(10) 0.17980(6) 0.05137(4) 0.0276(3) Uani 1 1 d . . .
C1 C 0.4141(4) 0.3151(2) 0.10066(13) 0.0320(13) Uani 1 1 d . . .
H1A H 0.3466 0.3172 0.0933 0.038 Uiso 1 1 calc R . .
H1B H 0.4295 0.3546 0.1147 0.038 Uiso 1 1 calc R . .
C2 C 0.4740(4) 0.3124(2) 0.06457(14) 0.0352(14) Uani 1 1 d . . .
H2A H 0.4730 0.3545 0.0520 0.042 Uiso 1 1 calc R . .
H2B H 0.5403 0.3029 0.0717 0.042 Uiso 1 1 calc R . .
C3 C 0.4397(4) 0.2627(2) 0.03666(14) 0.0331(13) Uani 1 1 d . . .
H3A H 0.4750 0.2682 0.0125 0.040 Uiso 1 1 calc R . .
H3B H 0.3722 0.2712 0.0311 0.040 Uiso 1 1 calc R . .
C1A C 0.55430(17) 0.24876(16) 0.14616(9) 0.0251(12) Uani 1 1 d G . .
C1B C 0.6029(2) 0.30608(13) 0.14834(9) 0.0365(14) Uani 1 1 d G . .
H1BA H 0.5705 0.3450 0.1440 0.044 Uiso 1 1 calc R . .
C1C C 0.6988(2) 0.30650(15) 0.15686(10) 0.0452(15) Uani 1 1 d G . .
H1CA H 0.7320 0.3457 0.1583 0.054 Uiso 1 1 calc R . .
C1D C 0.74624(17) 0.24961(19) 0.16320(10) 0.0467(15) Uani 1 1 d G . .
H1DA H 0.8118 0.2499 0.1690 0.056 Uiso 1 1 calc R . .
C1E C 0.6977(2) 0.19228(15) 0.16102(10) 0.0478(16) Uani 1 1 d G . .
H1EA H 0.7301 0.1534 0.1654 0.057 Uiso 1 1 calc R . .
C1F C 0.6017(2) 0.19186(13) 0.15250(10) 0.0393(14) Uani 1 1 d G . .
H1FA H 0.5685 0.1527 0.1510 0.047 Uiso 1 1 calc R . .
C1G C 0.3626(2) 0.26759(16) 0.17411(7) 0.0293(13) Uani 1 1 d G . .
C1H C 0.39944(18) 0.25863(16) 0.21050(9) 0.0375(14) Uani 1 1 d G . .
H1HA H 0.4619 0.2429 0.2136 0.045 Uiso 1 1 calc R . .
C1I C 0.3448(3) 0.27266(17) 0.24239(7) 0.0470(16) Uani 1 1 d G . .
H1IA H 0.3700 0.2665 0.2673 0.056 Uiso 1 1 calc R . .
C1J C 0.2534(2) 0.29566(17) 0.23790(8) 0.0505(16) Uani 1 1 d G . .
H1JA H 0.2161 0.3053 0.2597 0.061 Uiso 1 1 calc R . .
C1K C 0.21654(18) 0.30462(16) 0.20152(10) 0.0418(15) Uani 1 1 d G . .
H1KA H 0.1540 0.3203 0.1984 0.050 Uiso 1 1 calc R . .
C1L C 0.2711(2) 0.29059(15) 0.16962(7) 0.0344(13) Uani 1 1 d G . .
H1LA H 0.2459 0.2967 0.1448 0.041 Uiso 1 1 calc R . .
C2A C 0.3987(2) 0.13847(16) 0.01113(8) 0.0287(13) Uani 1 1 d G . .
C2B C 0.4470(2) 0.09096(17) -0.00833(10) 0.0504(17) Uani 1 1 d G . .
H2BA H 0.5075 0.0776 0.0003 0.060 Uiso 1 1 calc R . .
C2C C 0.4069(3) 0.06304(16) -0.04043(10) 0.066(2) Uani 1 1 d G . .
H2CA H 0.4400 0.0306 -0.0537 0.080 Uiso 1 1 calc R . .
C2D C 0.3185(3) 0.08262(18) -0.05308(8) 0.0581(18) Uani 1 1 d G . .
H2DA H 0.2911 0.0635 -0.0750 0.070 Uiso 1 1 calc R . .
C2E C 0.2701(2) 0.13013(18) -0.03362(10) 0.0456(15) Uani 1 1 d G . .
H2EA H 0.2096 0.1435 -0.0423 0.055 Uiso 1 1 calc R . .
C2F C 0.3102(2) 0.15806(15) -0.00151(9) 0.0399(14) Uani 1 1 d G . .
H2FA H 0.2771 0.1905 0.0118 0.048 Uiso 1 1 calc R . .
C2G C 0.57488(18) 0.15990(16) 0.05260(10) 0.0288(12) Uani 1 1 d G . .
C2H C 0.6418(3) 0.19604(16) 0.03329(10) 0.063(2) Uani 1 1 d G . .
H2HA H 0.6228 0.2326 0.0193 0.076 Uiso 1 1 calc R . .
C2I C 0.7366(2) 0.1787(2) 0.03444(12) 0.085(3) Uani 1 1 d G . .
H2IA H 0.7824 0.2034 0.0212 0.102 Uiso 1 1 calc R . .
C2J C 0.76448(18) 0.1253(2) 0.05489(12) 0.0603(18) Uani 1 1 d G . .
H2JA H 0.8293 0.1135 0.0557 0.072 Uiso 1 1 calc R . .
C2K C 0.6975(2) 0.08918(15) 0.07420(10) 0.0452(15) Uani 1 1 d G . .
H2KA H 0.7166 0.0527 0.0882 0.054 Uiso 1 1 calc R . .
C2L C 0.6027(2) 0.10647(15) 0.07305(10) 0.0388(14) Uani 1 1 d G . .
H2LA H 0.5570 0.0818 0.0862 0.047 Uiso 1 1 calc R . .
N11 N 0.3367(3) 0.12226(18) 0.16211(11) 0.0249(9) Uani 1 1 d . . .
C12 C 0.2519(3) 0.1398(2) 0.17614(14) 0.0282(12) Uani 1 1 d . . .
H12A H 0.2086 0.1609 0.1597 0.034 Uiso 1 1 calc R . .
C13 C 0.2256(3) 0.1283(2) 0.21345(14) 0.0291(12) Uani 1 1 d . . .
C14 C 0.2880(4) 0.0974(2) 0.23732(14) 0.0363(14) Uani 1 1 d . . .
H14A H 0.2723 0.0900 0.2633 0.044 Uiso 1 1 calc R . .
C15 C 0.3740(4) 0.0774(3) 0.22272(15) 0.0394(14) Uani 1 1 d . . .
H15A H 0.4172 0.0546 0.2383 0.047 Uiso 1 1 calc R . .
C16 C 0.3963(4) 0.0909(2) 0.18530(14) 0.0343(13) Uani 1 1 d . . .
H16A H 0.4557 0.0775 0.1756 0.041 Uiso 1 1 calc R . .
C17 C 0.1322(3) 0.1503(2) 0.22880(16) 0.0357(14) Uani 1 1 d . . .
N18 N 0.0617(3) 0.1540(2) 0.20415(12) 0.0469(13) Uani 1 1 d . . .
H18A H 0.0053 0.1662 0.2119 0.056 Uiso 1 1 calc R . .
H18B H 0.0711 0.1443 0.1800 0.056 Uiso 1 1 calc R . .
O19 O 0.1252(2) 0.16315(19) 0.26319(10) 0.0492(11) Uani 1 1 d . . .
N21 N 0.3324(3) 0.06414(18) 0.08653(11) 0.0281(10) Uani 1 1 d . . .
C22 C 0.2503(3) 0.0618(2) 0.06698(13) 0.0307(12) Uani 1 1 d . . .
H22A H 0.2146 0.0998 0.0643 0.037 Uiso 1 1 calc R . .
C23 C 0.2161(4) 0.0072(2) 0.05085(13) 0.0294(12) Uani 1 1 d . . .
C24 C 0.2684(4) -0.0482(2) 0.05525(15) 0.0388(14) Uani 1 1 d . . .
H24A H 0.2475 -0.0868 0.0439 0.047 Uiso 1 1 calc R . .
C25 C 0.3503(4) -0.0468(2) 0.07602(16) 0.0395(15) Uani 1 1 d . . .
H25A H 0.3861 -0.0845 0.0799 0.047 Uiso 1 1 calc R . .
C26 C 0.3799(3) 0.0100(2) 0.09111(15) 0.0337(13) Uani 1 1 d . . .
H26A H 0.4368 0.0107 0.1055 0.040 Uiso 1 1 calc R . .
C27 C 0.1253(4) 0.0048(3) 0.02895(15) 0.0379(14) Uani 1 1 d . . .
N28 N 0.0794(3) 0.0587(2) 0.02263(13) 0.0472(13) Uani 1 1 d . . .
H28A H 0.0259 0.0584 0.0098 0.057 Uiso 1 1 calc R . .
H28B H 0.1025 0.0948 0.0312 0.057 Uiso 1 1 calc R . .
O29 O 0.0962(3) -0.04769(18) 0.01753(12) 0.0528(11) Uani 1 1 d . . .
F31 F -0.0322(3) 0.2866(2) 0.07494(13) 0.1133(17) Uani 1 1 d . . .
F32 F -0.0178(3) 0.2020(3) 0.10681(15) 0.131(2) Uani 1 1 d . . .
F33 F 0.0446(4) 0.2868(3) 0.12728(14) 0.138(2) Uani 1 1 d . . .
C34 C 0.0248(5) 0.2534(4) 0.0965(2) 0.071(2) Uani 1 1 d . . .
S35 S 0.13405(10) 0.23551(7) 0.07070(4) 0.0370(4) Uani 1 1 d . . .
O36 O 0.1889(3) 0.19938(17) 0.09816(10) 0.0512(11) Uani 1 1 d . . .
O37 O 0.1724(3) 0.29627(17) 0.06125(12) 0.0652(13) Uani 1 1 d . . .
O38 O 0.1028(3) 0.19870(16) 0.03854(10) 0.0442(10) Uani 1 1 d . . .
F41 F 1.0191(3) 0.4354(2) 0.19738(17) 0.140(2) Uani 1 1 d . . .
F42 F 0.9229(4) 0.3662(2) 0.1780(2) 0.137(2) Uani 1 1 d . . .
F43 F 0.8853(5) 0.4149(3) 0.2243(2) 0.192(3) Uani 1 1 d . . .
C44 C 0.9356(7) 0.4213(5) 0.1868(4) 0.123(4) Uani 1 1 d . . .
S45 S 0.87115(10) 0.48279(7) 0.16515(4) 0.0399(4) Uani 1 1 d . . .
O46 O 0.8777(4) 0.5348(3) 0.18944(15) 0.112(2) Uani 1 1 d . . .
O47 O 0.7822(3) 0.45855(19) 0.15549(15) 0.0832(16) Uani 1 1 d . . .
O48 O 0.9295(4) 0.4933(3) 0.13306(13) 0.116(2) Uani 1 1 d . . .
C51 C -0.1033(5) 0.0576(5) 0.1591(3) 0.150(5) Uani 1 1 d . . .
H51A H -0.0829 0.0913 0.1765 0.225 Uiso 1 1 calc R . .
H51B H -0.1213 0.0199 0.1738 0.225 Uiso 1 1 calc R . .
H51C H -0.1577 0.0725 0.1442 0.225 Uiso 1 1 calc R . .
C52 C -0.0250(5) 0.0413(3) 0.13289(19) 0.0558(18) Uani 1 1 d . . .
C53 C -0.0482(5) -0.0095(3) 0.10483(18) 0.073(2) Uani 1 1 d . . .
H53A H 0.0065 -0.0169 0.0882 0.109 Uiso 1 1 calc R . .
H53B H -0.1024 0.0038 0.0893 0.109 Uiso 1 1 calc R . .
H53C H -0.0637 -0.0488 0.1185 0.109 Uiso 1 1 calc R . .
O54 O 0.0507(3) 0.0656(2) 0.13520(12) 0.0655(13) Uani 1 1 d . . .
C61 C 0.3662(5) 0.4565(3) 0.2359(2) 0.087(2) Uani 1 1 d . . .
H61A H 0.4240 0.4422 0.2487 0.130 Uiso 1 1 calc R . .
H61B H 0.3117 0.4339 0.2466 0.130 Uiso 1 1 calc R . .
H61C H 0.3583 0.5023 0.2397 0.130 Uiso 1 1 calc R . .
C62 C 0.3734(5) 0.4425(3) 0.1937(2) 0.0601(19) Uani 1 1 d . . .
C63 C 0.2913(5) 0.4606(3) 0.16901(19) 0.068(2) Uani 1 1 d . . .
H63A H 0.3047 0.4489 0.1425 0.103 Uiso 1 1 calc R . .
H63B H 0.2808 0.5066 0.1707 0.103 Uiso 1 1 calc R . .
H63C H 0.2345 0.4382 0.1777 0.103 Uiso 1 1 calc R . .
O64 O 0.4441(3) 0.4179(2) 0.17997(14) 0.0809(15) 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N11 Pd N21 87.12(15) . . ?
N11 Pd P2 173.21(11) . . ?
N21 Pd P2 93.17(11) . . ?
N11 Pd P1 91.04(11) . . ?
N21 Pd P1 177.28(11) . . ?
P2 Pd P1 88.90(5) . . ?
C1G P1 C1A 107.39(16) . . ?
C1G P1 C1 103.7(2) . . ?
C1A P1 C1 106.1(2) . . ?
C1G P1 Pd 110.63(12) . . ?
C1A P1 Pd 113.70(12) . . ?
C1 P1 Pd 114.64(17) . . ?
C2G P2 C2A 107.57(17) . . ?
C2G P2 C3 108.1(2) . . ?
C2A P2 C3 101.8(2) . . ?
C2G P2 Pd 109.10(12) . . ?
C2A P2 Pd 112.74(13) . . ?
C3 P2 Pd 116.96(16) . . ?
C2 C1 P1 113.7(4) . . ?
C3 C2 C1 112.6(4) . . ?
C2 C3 P2 116.8(4) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 120.4(2) . . ?
C1F C1A P1 119.5(2) . . ?
C1C C1B C1A 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 120.53(19) . . ?
C1L C1G P1 119.44(19) . . ?
C1I C1H C1G 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1I C1J C1K 120.0 . . ?
C1L C1K C1J 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 121.8(2) . . ?
C2F C2A P2 118.1(2) . . ?
C2A C2B C2C 120.0 . . ?
C2B C2C C2D 120.0 . . ?
C2E C2D C2C 120.0 . . ?
C2F C2E C2D 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 121.6(2) . . ?
C2L C2G P2 118.4(2) . . ?
C2I C2H C2G 120.0 . . ?
C2H C2I C2J 120.0 . . ?
C2K C2J C2I 120.0 . . ?
C2J C2K C2L 120.0 . . ?
C2K C2L C2G 120.0 . . ?
C16 N11 C12 118.2(4) . . ?
C16 N11 Pd 119.7(3) . . ?
C12 N11 Pd 121.7(3) . . ?
N11 C12 C13 122.5(5) . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 C17 121.5(5) . . ?
C14 C13 C17 119.5(5) . . ?
C13 C14 C15 118.8(5) . . ?
C16 C15 C14 119.3(5) . . ?
N11 C16 C15 122.2(5) . . ?
O19 C17 N18 124.3(5) . . ?
O19 C17 C13 119.0(5) . . ?
N18 C17 C13 116.7(5) . . ?
C26 N21 C22 117.6(4) . . ?
C26 N21 Pd 122.2(3) . . ?
C22 N21 Pd 120.1(3) . . ?
N21 C22 C23 122.9(5) . . ?
C22 C23 C24 118.1(5) . . ?
C22 C23 C27 122.8(5) . . ?
C24 C23 C27 119.1(5) . . ?
C25 C24 C23 119.5(5) . . ?
C26 C25 C24 118.8(5) . . ?
N21 C26 C25 123.1(5) . . ?
O29 C27 N28 123.0(5) . . ?
O29 C27 C23 118.5(5) . . ?
N28 C27 C23 118.5(5) . . ?
F32 C34 F31 108.8(7) . . ?
F32 C34 F33 108.5(7) . . ?
F31 C34 F33 108.6(7) . . ?
F32 C34 S35 111.1(5) . . ?
F31 C34 S35 110.2(5) . . ?
F33 C34 S35 109.5(6) . . ?
O37 S35 O38 114.7(2) . . ?
O37 S35 O36 114.8(3) . . ?
O38 S35 O36 113.7(2) . . ?
O37 S35 C34 104.5(3) . . ?
O38 S35 C34 103.8(3) . . ?
O36 S35 C34 103.4(3) . . ?
F42 C44 F41 115.8(10) . . ?
F42 C44 F43 93.8(7) . . ?
F41 C44 F43 101.9(9) . . ?
F42 C44 S45 121.2(8) . . ?
F41 C44 S45 115.8(6) . . ?
F43 C44 S45 101.4(8) . . ?
O46 S45 O47 119.7(3) . . ?
O46 S45 O48 109.0(4) . . ?
O47 S45 O48 113.0(3) . . ?
O46 S45 C44 106.4(5) . . ?
O47 S45 C44 107.6(4) . . ?
O48 S45 C44 99.0(5) . . ?
O54 C52 C51 122.2(7) . . ?
O54 C52 C53 123.4(6) . . ?
C51 C52 C53 114.3(6) . . ?
O64 C62 C63 121.0(7) . . ?
O64 C62 C61 121.4(7) . . ?
C63 C62 C61 117.6(6) . . ?
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
Pd N11 2.105(4) . ?
Pd N21 2.128(4) . ?
Pd P2 2.2745(13) . ?
Pd P1 2.2762(13) . ?
P1 C1G 1.805(3) . ?
P1 C1A 1.807(3) . ?
P1 C1 1.826(5) . ?
P2 C2G 1.807(3) . ?
P2 C2A 1.812(3) . ?
P2 C3 1.825(5) . ?
C1 C2 1.524(6) . ?
C2 C3 1.511(6) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
N11 C16 1.344(6) . ?
N11 C12 1.348(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.379(6) . ?
C13 C17 1.500(6) . ?
C14 C15 1.386(7) . ?
C15 C16 1.377(7) . ?
C17 O19 1.239(6) . ?
C17 N18 1.321(6) . ?
N21 C26 1.332(6) . ?
N21 C22 1.350(6) . ?
C22 C23 1.369(6) . ?
C23 C24 1.390(6) . ?
C23 C27 1.497(7) . ?
C24 C25 1.369(7) . ?
C25 C26 1.372(7) . ?
C27 O29 1.245(6) . ?
C27 N28 1.325(6) . ?
F31 C34 1.307(7) . ?
F32 C34 1.290(8) . ?
F33 C34 1.317(8) . ?
C34 S35 1.830(7) . ?
S35 O37 1.428(4) . ?
S35 O38 1.437(4) . ?
S35 O36 1.451(4) . ?
F41 C44 1.273(9) . ?
F42 C44 1.212(10) . ?
F43 C44 1.500(13) . ?
C44 S45 1.756(9) . ?
S45 O46 1.390(5) . ?
S45 O47 1.400(4) . ?
S45 O48 1.412(5) . ?
C51 C52 1.478(9) . ?
C52 O54 1.189(7) . ?
C52 C53 1.489(8) . ?
C61 C62 1.509(9) . ?
C62 O64 1.225(7) . ?
C62 C63 1.498(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337416
