#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:44:58 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177718 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/22/1542257.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_1542257
loop_
_publ_author_name
'Kubota, Ryou'
'Tashiro, Shohei'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Chiral metal--macrocycle frameworks: supramolecular chirality induction
 and helicity inversion of the helical macrocyclic structures
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2217
_journal_paper_doi               10.1039/C5SC04570C
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'2(C42 H42 N6 Pd3 Cl6), 4.82(C H2 Cl2), 6.52(H2 O)'
_chemical_formula_sum            'C88.82 H106.67 Cl21.63 N12 O6.52 Pd6'
_chemical_formula_weight         2851.97
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.493(3)
_cell_length_b                   31.493(3)
_cell_length_c                   31.493(3)
_cell_measurement_reflns_used    25781
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.04
_cell_volume                     31235(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            154203
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11355.68
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.670
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5623 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.17(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         11897
_refine_ls_number_restraints     9
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1535P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                10346
_reflns_number_total             11897
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc04570c2.cif
_cod_data_source_block           M-MMF-2-gulonicacid
_cod_depositor_comments
'Adding full bibliography for 1542253--1542262.cif.'
_cod_original_cell_volume        31236(4)
_cod_database_code               1542257
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-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
Cl1T Cl 0.4267(9) 0.8003(8) 0.4377(7) 0.191(10) Uiso 0.52(3) 24 d .
H3SA H 0.2794 0.5506 0.6313 0.1263 Uiso 0.606(19) 24 calc R
H3SB H 0.3077 0.5214 0.6626 0.1263 Uiso 0.606(19) 24 calc R
Pd1 Pd 0.28351(2) 0.73451(2) 0.53835(2) 0.04422(18) Uani 1.0 24 d .
Cl1 Cl 0.32367(10) 0.68835(10) 0.49812(9) 0.0615(7) Uani 1.0 24 d .
Cl2 Cl 0.31165(8) 0.79441(9) 0.50598(9) 0.0541(6) Uani 1.0 24 d .
N1 N 0.2584(4) 0.6857(3) 0.5724(3) 0.054(3) Uani 1.0 24 d .
N2 N 0.2454(3) 0.7708(3) 0.5736(3) 0.0403(17) Uani 1.0 24 d .
C1 C 0.2204(4) 0.7015(4) 0.5960(3) 0.049(3) Uani 1.0 24 d .
C2 C 0.1918(5) 0.6740(5) 0.6173(5) 0.068(4) Uani 1.0 24 d .
C3 C 0.1549(6) 0.6910(6) 0.6323(5) 0.077(5) Uani 1.0 24 d .
C4 C 0.1465(5) 0.7314(7) 0.6290(6) 0.089(6) Uani 1.0 24 d .
C5 C 0.1755(4) 0.7600(5) 0.6099(4) 0.059(3) Uani 1.0 24 d .
C6 C 0.2129(3) 0.7439(4) 0.5937(4) 0.049(3) Uani 1.0 24 d .
C7 C 0.2725(4) 0.7963(3) 0.6055(4) 0.049(3) Uani 1.0 24 d .
C8 C 0.2447(4) 0.8238(4) 0.6348(4) 0.050(3) Uani 1.0 24 d .
C9 C 0.2339(4) 0.8646(4) 0.6211(4) 0.049(3) Uani 1.0 24 d .
C10 C 0.2294(4) 0.8081(3) 0.6744(3) 0.044(2) Uani 1.0 24 d .
C11 C 0.2065(4) 0.8889(4) 0.6472(4) 0.048(3) Uani 1.0 24 d .
C12 C 0.2023(4) 0.8327(4) 0.6995(4) 0.049(3) Uani 1.0 24 d .
C13 C 0.1910(4) 0.8731(4) 0.6841(4) 0.055(3) Uani 1.0 24 d .
C14 C 0.2910(5) 0.6605(4) 0.5987(4) 0.063(4) Uani 1.0 24 d .
H1N H 0.2479 0.6666 0.5524 0.0646 Uiso 1.0 24 calc R
H2 H 0.1982 0.6447 0.6209 0.0814 Uiso 1.0 24 calc R
H2N H 0.2318 0.7900 0.5557 0.0483 Uiso 1.0 24 calc R
H3 H 0.1347 0.6729 0.6456 0.0925 Uiso 1.0 24 calc R
H4 H 0.1203 0.7420 0.6395 0.1069 Uiso 1.0 24 calc R
H5 H 0.1694 0.7895 0.6084 0.0706 Uiso 1.0 24 calc R
H7A H 0.2895 0.7764 0.6229 0.0591 Uiso 1.0 24 calc R
H7B H 0.2924 0.8148 0.5897 0.0591 Uiso 1.0 24 calc R
H9 H 0.2446 0.8756 0.5951 0.0593 Uiso 1.0 24 calc R
H10 H 0.2376 0.7806 0.6838 0.0530 Uiso 1.0 24 calc R
H11 H 0.1988 0.9168 0.6387 0.0573 Uiso 1.0 24 calc R
H12 H 0.1918 0.8226 0.7259 0.0589 Uiso 1.0 24 calc R
H14A H 0.2762 0.6392 0.6165 0.0757 Uiso 1.0 24 calc R
H14B H 0.3107 0.6453 0.5795 0.0757 Uiso 1.0 24 calc R
Pd2 Pd 0.32677(3) 0.56519(4) 0.41336(4) 0.0692(4) Uani 1.0 24 d .
Cl3 Cl 0.25950(10) 0.57497(13) 0.44067(14) 0.0852(12) Uani 1.0 24 d .
Cl4 Cl 0.30320(15) 0.5282(3) 0.35605(19) 0.134(3) Uani 1.0 24 d .
N3 N 0.3527(4) 0.5992(4) 0.4618(5) 0.075(4) Uani 1.0 24 d .
N4 N 0.3858(4) 0.5605(4) 0.3931(4) 0.071(4) Uani 1.0 24 d .
C15 C 0.3962(5) 0.6100(4) 0.4502(6) 0.075(5) Uani 1.0 24 d .
C16 C 0.4191(7) 0.6381(6) 0.4735(11) 0.126(10) Uani 1.0 24 d .
C17 C 0.4605(6) 0.6533(5) 0.4601(10) 0.117(9) Uani 1.0 24 d .
C18 C 0.4760(6) 0.6385(5) 0.4215(7) 0.091(6) Uani 1.0 24 d .
C19 C 0.4518(4) 0.6071(6) 0.3974(7) 0.086(5) Uani 1.0 24 d .
C20 C 0.4127(4) 0.5927(4) 0.4152(5) 0.065(4) Uani 1.0 24 d .
C21 C 0.4041(4) 0.5154(4) 0.4008(5) 0.065(4) Uani 1.0 24 d .
C22 C 0.4510(4) 0.5103(4) 0.3881(4) 0.056(3) Uani 1.0 24 d .
C23 C 0.4610(6) 0.5005(5) 0.3468(5) 0.075(4) Uani 1.0 24 d .
C24 C 0.4831(4) 0.5162(4) 0.4175(5) 0.062(3) Uani 1.0 24 d .
C25 C 0.5022(4) 0.4988(5) 0.3335(4) 0.063(4) Uani 1.0 24 d .
C26 C 0.5248(4) 0.5167(4) 0.4055(4) 0.056(3) Uani 1.0 24 d .
C27 C 0.5354(4) 0.5075(5) 0.3623(4) 0.061(3) Uani 1.0 24 d .
C28 C 0.3489(4) 0.5809(5) 0.5060(5) 0.068(4) Uani 1.0 24 d .
H3N H 0.3379 0.6248 0.4624 0.0903 Uiso 1.0 24 calc R
H4N H 0.3863 0.5660 0.3641 0.0851 Uiso 1.0 24 calc R
H16 H 0.4077 0.6482 0.4995 0.1513 Uiso 1.0 24 calc R
H17 H 0.4763 0.6727 0.4770 0.1406 Uiso 1.0 24 calc R
H18 H 0.5023 0.6488 0.4108 0.1092 Uiso 1.0 24 calc R
H19 H 0.4617 0.5967 0.3709 0.1028 Uiso 1.0 24 calc R
H21A H 0.4011 0.5084 0.4313 0.0783 Uiso 1.0 24 calc R
H21B H 0.3869 0.4946 0.3846 0.0783 Uiso 1.0 24 calc R
H23 H 0.4389 0.4949 0.3271 0.0897 Uiso 1.0 24 calc R
H24 H 0.4761 0.5199 0.4466 0.0740 Uiso 1.0 24 calc R
H25 H 0.5085 0.4916 0.3049 0.0759 Uiso 1.0 24 calc R
H26 H 0.5464 0.5231 0.4255 0.0667 Uiso 1.0 24 calc R
H28A H 0.3668 0.5976 0.5258 0.0817 Uiso 1.0 24 calc R
H28B H 0.3191 0.5832 0.5157 0.0817 Uiso 1.0 24 calc R
Cl1S Cl 0.4360(9) 0.7614(9) 0.5190(7) 0.180(9) Uiso 0.52(3) 24 d .
Cl2S Cl 0.4346(5) 0.7457(6) 0.5237(4) 0.116(5) Uiso 0.48(3) 24 d .
Cl2T Cl 0.4482(5) 0.7710(5) 0.4337(4) 0.124(6) Uiso 0.48(3) 24 d .
C1S C 0.4141(13) 0.7540(9) 0.4673(9) 0.088(12) Uiso 0.52(3) 24 d .
C2S C 0.4115(7) 0.7646(15) 0.4759(7) 0.079(11) Uiso 0.48(3) 24 d .
Cl3S Cl 0.3511(4) 0.5698(4) 0.6265(4) 0.125(5) Uiso 0.606(19) 24 d .
Cl3T Cl 0.2971(5) 0.5876(5) 0.6921(5) 0.160(6) Uiso 0.606(19) 24 d .
C3S C 0.3037(9) 0.5504(10) 0.6512(10) 0.105(10) Uiso 0.606(19) 24 d .
O1W O 0.3968(9) 0.5888(9) 0.3067(9) 0.129(13) Uiso 0.69(6) 24 d .
O2W O 0.4011(4) 0.4011(4) 0.4011(4) 0.050(8) Uiso 0.71(7) 8 d .
O3W O 0.3688(13) 0.8688(13) 0.6312(13) 0.24(3) Uiso 1.0 8 d .
O4W O 0.1942(8) 0.7189(9) 0.7414(9) 0.164(15) Uiso 0.91(9) 24 d .
H1SA H 0.4265 0.7285 0.4537 0.1053 Uiso 0.52(3) 24 calc R
H1SB H 0.3829 0.7502 0.4690 0.1053 Uiso 0.52(3) 24 calc R
H2SA H 0.3891 0.7445 0.4669 0.0948 Uiso 0.48(3) 24 calc R
H2SB H 0.3978 0.7923 0.4816 0.0948 Uiso 0.48(3) 24 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.54(11) yes . .
Cl1 Pd1 N1 91.5(3) yes . .
Cl1 Pd1 N2 175.5(3) yes . .
Cl2 Pd1 N1 174.0(3) yes . .
Cl2 Pd1 N2 90.5(3) yes . .
N1 Pd1 N2 84.6(4) yes . .
Pd1 N1 C1 108.8(7) yes . .
Pd1 N1 C14 114.4(8) yes . .
C1 N1 C14 116.0(9) yes . .
Pd1 N2 C6 109.1(6) yes . .
Pd1 N2 C7 109.2(6) yes . .
C6 N2 C7 113.8(8) yes . .
N1 C1 C2 122.7(11) yes . .
N1 C1 C6 116.1(10) yes . .
C2 C1 C6 121.1(11) yes . .
C1 C2 C3 117.6(13) yes . .
C2 C3 C4 121.8(16) yes . .
C3 C4 C5 121.6(16) yes . .
C4 C5 C6 118.3(14) yes . .
N2 C6 C1 117.9(9) yes . .
N2 C6 C5 122.8(11) yes . .
C1 C6 C5 119.3(11) yes . .
N2 C7 C8 111.7(8) yes . .
C7 C8 C9 117.9(10) yes . .
C7 C8 C10 121.6(9) yes . .
C9 C8 C10 120.5(10) yes . .
C8 C9 C11 117.7(10) yes . .
C8 C10 C12 120.5(9) yes . .
C9 C11 C13 121.2(11) yes . .
C10 C12 C13 117.4(10) yes . .
C11 C13 C12 122.6(11) yes . .
C11 C13 C14 116.9(11) yes . 5_466
C12 C13 C14 120.5(11) yes . 5_466
N1 C14 C13 109.3(9) yes . 8_656
Cl3 Pd2 Cl4 93.70(17) yes . .
Cl3 Pd2 N3 91.0(4) yes . .
Cl3 Pd2 N4 175.4(4) yes . .
Cl4 Pd2 N3 175.0(4) yes . .
Cl4 Pd2 N4 90.7(4) yes . .
N3 Pd2 N4 84.5(5) yes . .
Pd2 N3 C15 108.1(11) yes . .
Pd2 N3 C28 117.2(9) yes . .
C15 N3 C28 113.2(12) yes . .
Pd2 N4 C20 109.4(9) yes . .
Pd2 N4 C21 111.6(8) yes . .
C20 N4 C21 109.7(10) yes . .
N3 C15 C16 121.1(17) yes . .
N3 C15 C20 118.7(13) yes . .
C16 C15 C20 120.2(16) yes . .
C15 C16 C17 122(3) yes . .
C16 C17 C18 117(2) yes . .
C17 C18 C19 119.8(16) yes . .
C18 C19 C20 117.4(17) yes . .
N4 C20 C15 116.1(12) yes . .
N4 C20 C19 121.4(14) yes . .
C15 C20 C19 122.3(14) yes . .
N4 C21 C22 114.2(10) yes . .
C21 C22 C23 119.3(12) yes . .
C21 C22 C24 120.9(12) yes . .
C23 C22 C24 119.8(13) yes . .
C22 C23 C25 121.1(14) yes . .
C22 C24 C26 121.3(13) yes . .
C23 C25 C27 120.0(12) yes . .
C24 C26 C27 119.0(12) yes . .
C25 C27 C26 118.5(11) yes . .
C25 C27 C28 121.5(11) yes . 2_555
C26 C27 C28 119.9(11) yes . 2_555
N3 C28 C27 111.9(12) yes . 3_555
Cl1T C1S Cl1S 107(2) yes . .
Cl2S C2S Cl2T 114.1(14) yes . .
Cl3S C3S Cl3T 101.0(16) yes . .
Pd1 N1 H1N 105.551 no . .
C1 N1 H1N 105.551 no . .
C14 N1 H1N 105.526 no . .
Pd1 N2 H2N 108.190 no . .
C6 N2 H2N 108.195 no . .
C7 N2 H2N 108.198 no . .
C1 C2 H2 121.189 no . .
C3 C2 H2 121.187 no . .
C2 C3 H3 119.097 no . .
C4 C3 H3 119.092 no . .
C3 C4 H4 119.182 no . .
C5 C4 H4 119.178 no . .
C4 C5 H5 120.832 no . .
C6 C5 H5 120.829 no . .
N2 C7 H7A 109.268 no . .
N2 C7 H7B 109.274 no . .
C8 C7 H7A 109.264 no . .
C8 C7 H7B 109.284 no . .
H7A C7 H7B 107.926 no . .
C8 C9 H9 121.146 no . .
C11 C9 H9 121.149 no . .
C8 C10 H10 119.741 no . .
C12 C10 H10 119.715 no . .
C9 C11 H11 119.394 no . .
C13 C11 H11 119.428 no . .
C10 C12 H12 121.283 no . .
C13 C12 H12 121.277 no . .
N1 C14 H14A 109.819 no . .
N1 C14 H14B 109.799 no . .
C13 C14 H14A 109.805 no 8_656 .
C13 C14 H14B 109.792 no 8_656 .
H14A C14 H14B 108.271 no . .
Pd2 N3 H3N 105.816 no . .
C15 N3 H3N 105.817 no . .
C28 N3 H3N 105.822 no . .
Pd2 N4 H4N 108.680 no . .
C20 N4 H4N 108.664 no . .
C21 N4 H4N 108.666 no . .
C15 C16 H16 118.780 no . .
C17 C16 H16 118.774 no . .
C16 C17 H17 121.344 no . .
C18 C17 H17 121.330 no . .
C17 C18 H18 120.091 no . .
C19 C18 H18 120.091 no . .
C18 C19 H19 121.306 no . .
C20 C19 H19 121.324 no . .
N4 C21 H21A 108.700 no . .
N4 C21 H21B 108.693 no . .
C22 C21 H21A 108.702 no . .
C22 C21 H21B 108.713 no . .
H21A C21 H21B 107.591 no . .
C22 C23 H23 119.474 no . .
C25 C23 H23 119.443 no . .
C22 C24 H24 119.370 no . .
C26 C24 H24 119.367 no . .
C23 C25 H25 119.976 no . .
C27 C25 H25 119.980 no . .
C24 C26 H26 120.496 no . .
C27 C26 H26 120.517 no . .
N3 C28 H28A 109.215 no . .
N3 C28 H28B 109.235 no . .
C27 C28 H28A 109.236 no 3_555 .
C27 C28 H28B 109.246 no 3_555 .
H28A C28 H28B 107.898 no . .
Cl1T C1S H1SA 110.413 no . .
Cl1T C1S H1SB 110.423 no . .
Cl1S C1S H1SA 110.400 no . .
Cl1S C1S H1SB 110.412 no . .
H1SA C1S H1SB 108.625 no . .
Cl2S C2S H2SA 108.728 no . .
Cl2S C2S H2SB 108.732 no . .
Cl2T C2S H2SA 108.730 no . .
Cl2T C2S H2SB 108.744 no . .
H2SA C2S H2SB 107.647 no . .
H3SA C3S H3SB 109.384 no . .
H3SA C3S Cl3S 111.557 no . .
H3SA C3S Cl3T 111.575 no . .
H3SB C3S Cl3S 111.548 no . .
H3SB C3S Cl3T 111.564 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cl1T C1S 1.78(4) yes .
Pd1 Cl1 2.306(4) yes .
Pd1 Cl2 2.320(3) yes .
Pd1 N1 2.035(10) yes .
Pd1 N2 1.995(8) yes .
N1 C1 1.493(15) yes .
N1 C14 1.540(17) yes .
N2 C6 1.474(13) yes .
N2 C7 1.541(14) yes .
C1 C2 1.417(18) yes .
C1 C6 1.359(17) yes .
C2 C3 1.37(3) yes .
C3 C4 1.30(3) yes .
C4 C5 1.41(3) yes .
C5 C6 1.379(16) yes .
C7 C8 1.538(16) yes .
C8 C9 1.398(15) yes .
C8 C10 1.425(16) yes .
C9 C11 1.418(16) yes .
C10 C12 1.399(15) yes .
C11 C13 1.354(16) yes .
C12 C13 1.404(16) yes .
C13 C14 1.526(18) yes 5_466
Pd2 Cl3 2.307(4) yes .
Pd2 Cl4 2.273(8) yes .
Pd2 N3 2.036(14) yes .
Pd2 N4 1.971(12) yes .
N3 C15 1.458(19) yes .
N3 C28 1.51(2) yes .
N4 C20 1.497(18) yes .
N4 C21 1.551(17) yes .
C15 C16 1.36(3) yes .
C15 C20 1.34(3) yes .
C16 C17 1.45(3) yes .
C17 C18 1.39(4) yes .
C18 C19 1.46(3) yes .
C19 C20 1.43(2) yes .
C21 C22 1.540(17) yes .
C22 C23 1.37(2) yes .
C22 C24 1.383(18) yes .
C23 C25 1.36(2) yes .
C24 C26 1.366(18) yes .
C25 C27 1.411(17) yes .
C26 C27 1.431(17) yes .
C27 C28 1.493(18) yes 2_555
Cl1S C1S 1.78(4) yes .
Cl2S C2S 1.77(3) yes .
Cl2T C2S 1.77(3) yes .
Cl3S C3S 1.79(3) yes .
Cl3T C3S 1.75(4) yes .
H3SA C3S 0.990 no .
H3SB C3S 0.990 no .
N1 H1N 0.930 no .
N2 H2N 0.930 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C7 H7A 0.990 no .
C7 H7B 0.990 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C14 H14A 0.990 no .
C14 H14B 0.990 no .
N3 H3N 0.930 no .
N4 H4N 0.930 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C21 H21A 0.990 no .
C21 H21B 0.990 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C28 H28A 0.990 no .
C28 H28B 0.990 no .
C1S H1SA 0.990 no .
C1S H1SB 0.990 no .
C2S H2SA 0.990 no .
C2S H2SB 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Pd1 C11 3.284(11) no 8_656
Pd1 C13 3.271(12) no 8_656
Cl1 C14 3.444(13) no .
Cl2 C7 3.368(12) no .
N1 C11 3.279(15) no 8_656
N1 C12 3.309(15) no 8_656
N2 C9 3.329(13) no .
N2 C10 3.422(13) no .
C1 C4 2.72(2) no .
C1 C7 3.420(15) no .
C1 C12 3.376(15) no 8_656
C1 C13 3.178(17) no 8_656
C2 C5 2.77(2) no .
C2 C14 3.21(3) no .
C3 C6 2.75(2) no .
C5 C7 3.263(16) no .
C5 C8 3.066(17) no .
C5 C10 3.048(16) no .
C6 C8 3.002(16) no .
C6 C10 3.288(15) no .
C8 C13 2.771(16) no .
C9 C12 2.846(16) no .
C10 C11 2.781(15) no .
Pd2 C25 3.348(15) no 3_555
Pd2 C27 3.306(14) no 3_555
Cl3 C28 3.492(15) no .
Cl4 C21 3.499(14) no .
N3 C25 3.325(17) no 3_555
N3 C26 3.354(17) no 3_555
N4 C23 3.36(2) no .
N4 C24 3.455(17) no .
C15 C18 2.82(3) no .
C15 C21 3.37(2) no .
C15 C26 3.42(2) no 3_555
C15 C27 3.15(2) no 3_555
C16 C19 2.79(4) no .
C16 C28 3.03(3) no .
C17 C20 2.81(3) no .
C19 C21 3.26(2) no .
C19 C22 3.06(2) no .
C19 C24 3.09(2) no .
C20 C22 2.987(17) no .
C20 C24 3.277(17) no .
C20 C28 3.52(2) no .
C22 C27 2.780(17) no .
C23 C26 2.78(2) no .
C24 C25 2.767(18) no .
Cl1T Cl3S 3.57(3) no 23_665
Pd1 Pd1 3.2078(10) no 24_556
Cl1 N1 3.408(11) no 24_556
Cl1 C1 3.299(11) no 24_556
Cl1 C6 3.570(11) no 24_556
Cl1 N3 3.165(12) no .
Cl1 C16 3.48(2) no .
Cl1 C28 3.485(15) no .
Cl2 N2 3.172(9) no 24_556
Cl2 C2S 3.42(3) no .
N1 Cl1 3.408(11) no 24_556
N1 Cl3 3.556(10) no 24_556
N2 Cl2 3.172(9) no 24_556
C1 Cl1 3.299(11) no 24_556
C6 Cl1 3.570(11) no 24_556
C14 Cl3 3.365(13) no 24_556
C14 Cl3S 3.536(17) no .
Cl3 N1 3.556(10) no 24_556
Cl3 C14 3.365(13) no 24_556
Cl3 C3S 3.60(3) no 24_556
Cl4 C3S 3.45(3) no 24_556
N3 Cl1 3.165(12) no .
N4 O1W 2.88(3) no .
C16 Cl1 3.48(2) no .
C17 C1S 3.50(4) no .
C19 O1W 3.39(4) no .
C20 O1W 3.46(4) no .
C21 O2W 3.600(16) no .
C28 Cl1 3.485(15) no .
Cl2T Cl2T 3.52(2) no 22_665
C1S C17 3.50(4) no .
C2S Cl2 3.42(3) no .
Cl3S Cl1T 3.57(3) no 18_566
Cl3S C14 3.536(17) no .
C3S Cl3 3.60(3) no 24_556
C3S Cl4 3.45(3) no 24_556
O1W N4 2.88(3) no .
O1W C19 3.39(4) no .
O1W C20 3.46(4) no .
O2W C21 3.600(16) no .
O2W C21 3.600(16) no 2_555
O2W C21 3.600(16) no 3_555
O4W O4W 2.50(4) no 5_466
O4W O4W 2.50(4) no 8_656
Pd1 H7A 2.9770 no .
Pd1 H7B 3.0153 no .
Pd1 H11 3.0422 no 8_656
Pd1 H14B 3.2095 no .
Cl1 H1N 3.0144 no .
Cl1 H11 2.9477 no 8_656
Cl1 H14B 2.9272 no .
Cl2 H2N 2.9667 no .
Cl2 H7B 2.7809 no .
N1 H2 2.7558 no .
N1 H2N 3.4299 no .
N1 H7A 3.4129 no .
N1 H11 3.2848 no 8_656
N1 H12 3.3477 no 8_656
N2 H1N 3.3495 no .
N2 H5 2.6964 no .
N2 H9 3.3692 no .
N2 H10 3.4935 no .
C1 H2N 3.0834 no .
C1 H3 3.2445 no .
C1 H5 3.2259 no .
C1 H7A 3.3197 no .
C1 H12 3.0850 no 8_656
C1 H14A 2.7114 no .
C1 H14B 3.3893 no .
C2 H1N 2.7090 no .
C2 H4 3.1865 no .
C2 H12 3.2571 no 8_656
C2 H14A 2.8739 no .
C3 H5 3.2231 no .
C4 H2 3.1895 no .
C5 H2N 2.6360 no .
C5 H3 3.2285 no .
C5 H10 3.1077 no .
C6 H1N 2.9708 no .
C6 H2 3.2728 no .
C6 H4 3.2525 no .
C6 H7A 2.7772 no .
C6 H7B 3.3580 no .
C6 H10 3.1621 no .
C7 H5 3.2527 no .
C7 H9 2.6673 no .
C7 H10 2.7456 no .
C8 H2N 2.7404 no .
C8 H5 2.7351 no .
C8 H7A 3.0827 no 5_466
C8 H11 3.2696 no .
C8 H12 3.3173 no .
C9 H2N 3.1250 no .
C9 H5 3.1432 no .
C9 H7A 3.2821 no .
C9 H7A 3.1435 no 5_466
C9 H7B 2.6113 no .
C9 H10 3.3027 no .
C10 H5 2.8677 no .
C10 H7A 2.6851 no .
C10 H7A 2.8672 no 5_466
C10 H7B 3.3314 no .
C10 H9 3.3150 no .
C10 H10 3.2170 no 5_466
C11 H5 3.5589 no .
C11 H7A 2.9935 no 5_466
C11 H12 3.2731 no .
C11 H14A 3.2139 no 5_466
C11 H14B 2.5410 no 5_466
C12 H5 3.3399 no .
C12 H7A 2.7439 no 5_466
C12 H10 3.2071 no 5_466
C12 H11 3.2685 no .
C12 H14A 2.6616 no 5_466
C12 H14B 3.3105 no 5_466
C13 H1N 3.2676 no 5_466
C13 H7A 2.8176 no 5_466
C13 H9 3.2716 no .
C13 H10 3.2601 no .
C14 H2 3.0474 no .
C14 H11 2.5676 no 8_656
C14 H12 2.7200 no 8_656
H1N H2 2.7540 no .
H1N H14A 2.3683 no .
H1N H14B 2.2553 no .
H2 H3 2.3214 no .
H2 H12 3.3291 no 8_656
H2 H14A 2.4684 no .
H2N H5 2.5708 no .
H2N H7A 2.8210 no .
H2N H7B 2.3238 no .
H2N H9 2.9970 no .
H3 H4 2.2292 no .
H4 H5 2.3638 no .
H5 H10 3.2133 no .
H7A H9 3.5388 no .
H7A H10 2.5238 no .
H7A H10 3.3823 no 8_656
H7A H11 3.5563 no 8_656
H7A H12 3.2059 no 8_656
H7B H9 2.4409 no .
H7B H10 3.5948 no .
H9 H11 2.3760 no .
H10 H10 3.0351 no 5_466
H10 H10 3.0351 no 8_656
H10 H12 2.3635 no .
H10 H12 3.0294 no 8_656
H11 H14A 3.4348 no 5_466
H11 H14B 2.3214 no 5_466
H12 H14A 2.5358 no 5_466
Pd2 H21A 2.9992 no .
Pd2 H21B 3.0575 no .
Pd2 H25 3.1189 no 3_555
Pd2 H28B 3.2816 no .
Cl3 H3N 3.0062 no .
Cl3 H25 2.9988 no 3_555
Cl3 H28B 3.0279 no .
Cl4 H4N 2.8870 no .
Cl4 H21B 2.9793 no .
N3 H4N 3.4188 no .
N3 H16 2.6053 no .
N3 H21A 3.3815 no .
N3 H25 3.3618 no 3_555
N3 H26 3.4288 no 3_555
N4 H3N 3.3394 no .
N4 H19 2.7385 no .
N4 H23 3.3739 no .
N4 H24 3.5436 no .
C15 H4N 3.0615 no .
C15 H17 3.3135 no .
C15 H19 3.2683 no .
C15 H21A 3.2587 no .
C15 H26 3.1825 no 3_555
C15 H28A 2.5827 no .
C15 H28B 3.2958 no .
C16 H3N 2.6143 no .
C16 H18 3.2975 no .
C16 H26 3.2880 no 3_555
C16 H28A 2.6561 no .
C17 H19 3.3305 no .
C18 H16 3.2815 no .
C19 H4N 2.6501 no .
C19 H17 3.3401 no .
C19 H24 3.2451 no .
C20 H3N 2.9635 no .
C20 H16 3.1817 no .
C20 H18 3.3303 no .
C20 H21A 2.7288 no .
C20 H21B 3.3370 no .
C20 H24 3.1966 no .
C21 H19 3.2753 no .
C21 H23 2.6478 no .
C21 H24 2.6903 no .
C22 H4N 2.7939 no .
C22 H19 2.7924 no .
C22 H21A 3.1022 no 2_555
C22 H25 3.2395 no .
C22 H26 3.2527 no .
C23 H4N 3.1768 no .
C23 H19 3.1212 no .
C23 H21A 3.2737 no .
C23 H21A 3.1472 no 2_555
C23 H21B 2.6260 no .
C23 H24 3.2374 no .
C24 H19 3.0065 no .
C24 H21A 2.6321 no .
C24 H21A 2.8359 no 2_555
C24 H21B 3.2731 no .
C24 H23 3.2409 no .
C24 H24 3.0896 no 2_555
C25 H19 3.5382 no .
C25 H21A 3.0129 no 2_555
C25 H26 3.3059 no .
C25 H28A 3.2934 no 2_555
C25 H28B 2.6457 no 2_555
C26 H19 3.3889 no .
C26 H21A 2.7424 no 2_555
C26 H24 3.1374 no 2_555
C26 H25 3.3051 no .
C26 H28A 2.6122 no 2_555
C26 H28B 3.2852 no 2_555
C27 H3N 3.2461 no 2_555
C27 H21A 2.8250 no 2_555
C27 H23 3.2614 no .
C27 H24 3.2700 no .
C28 H16 2.8217 no .
C28 H25 2.7043 no 3_555
C28 H26 2.7007 no 3_555
H3N H16 2.5945 no .
H3N H28A 2.3531 no .
H3N H28B 2.2106 no .
H4N H19 2.5709 no .
H4N H21A 2.8271 no .
H4N H21B 2.3388 no .
H4N H23 3.0202 no .
H16 H17 2.4024 no .
H16 H26 3.3356 no 3_555
H16 H28A 2.2085 no .
H16 H28B 3.4977 no .
H17 H18 2.3628 no .
H18 H19 2.4327 no .
H19 H23 3.5625 no .
H19 H24 3.4263 no .
H21A H23 3.5177 no .
H21A H24 2.4371 no .
H21A H24 3.2971 no 3_555
H21A H25 3.5750 no 3_555
H21A H26 3.2222 no 3_555
H21B H23 2.4399 no .
H21B H24 3.5106 no .
H23 H25 2.3055 no .
H24 H24 2.8452 no 2_555
H24 H24 2.8452 no 3_555
H24 H26 2.3156 no .
H24 H26 3.0062 no 3_555
H25 H28A 3.5803 no 2_555
H25 H28B 2.5106 no 2_555
H26 H28A 2.4558 no 2_555
H26 H28B 3.5555 no 2_555
Cl1T H4 3.3876 no 24_556
Cl1T H5 3.3750 no 24_556
Cl1T H17 3.4045 no 22_665
Cl1T H18 2.8786 no 22_665
H3SA H14A 2.8301 no .
H3SA H14B 3.5400 no .
H3SA Cl3 2.6888 no 24_556
H3SA Cl4 2.7244 no 24_556
H3SB Cl4 3.5470 no 24_556
H3SB H18 3.3319 no 3_555
H3SB H19 3.4353 no 3_555
Pd1 H2N 3.4724 no 24_556
Cl1 H1N 2.8434 no 24_556
Cl1 H3N 2.3379 no .
Cl1 H16 2.9333 no .
Cl1 H28A 3.2810 no .
Cl1 H28B 3.3603 no .
Cl1 H1SB 2.8486 no .
Cl1 H2SA 2.8891 no .
Cl2 H2N 2.3799 no 24_556
Cl2 H1SB 2.8866 no .
Cl2 H2SA 3.1533 no .
Cl2 H2SB 2.8196 no .
C1 H3N 3.5475 no 24_556
C2 H3N 3.0935 no 24_556
C4 H1SA 3.4751 no 24_556
C4 H1SB 3.2749 no 24_556
C4 H2SA 3.2463 no 24_556
C5 H1SB 3.1087 no 24_556
C5 H2SA 3.1997 no 24_556
H1N Cl1 2.8434 no 24_556
H1N H1N 3.3057 no 24_556
H1N Cl3 2.9045 no 24_556
H1N H3N 3.0431 no 24_556
H2 Pd2 2.8371 no 24_556
H2 Cl3 3.2187 no 24_556
H2 N3 3.3759 no 24_556
H2 H3N 2.9279 no 24_556
H2N Pd1 3.4724 no 24_556
H2N Cl2 2.3799 no 24_556
H3 C20 3.5045 no 24_556
H3 H4N 3.4449 no 24_556
H3 O1W 3.2023 no 24_556
H4 Cl1T 3.3876 no 24_556
H4 Cl2T 3.2877 no 24_556
H4 C1S 3.5540 no 24_556
H4 Cl3T 3.0600 no 5_466
H4 H1SA 3.3126 no 24_556
H4 H1SB 3.4289 no 24_556
H4 H2SA 3.3648 no 24_556
H5 Cl1T 3.3750 no 24_556
H5 H1SB 3.1926 no 24_556
H5 H2SA 3.3213 no 24_556
H5 H2SB 3.5392 no 24_556
H7B O3W 3.2234 no .
H9 Cl1S 3.4989 no 5_466
H9 Cl2S 3.3052 no 5_466
H10 O4W 2.9897 no .
H11 H16 3.4089 no 5_466
H11 Cl2S 3.3198 no 5_466
H12 Cl3T 3.3946 no 5_466
H12 O4W 3.3039 no .
H12 O4W 3.3345 no 5_466
H14A H3SA 2.8301 no .
H14A Cl3 2.9322 no 24_556
H14A Cl3S 3.2308 no .
H14A Cl3T 2.9569 no .
H14A C3S 3.1251 no .
H14B H3SA 3.5400 no .
H14B Cl3 3.1936 no 24_556
H14B C28 3.3035 no .
H14B H28A 2.8698 no .
H14B H28B 2.8160 no .
H14B Cl3S 3.0766 no .
Pd2 H2 2.8371 no 24_556
Cl3 H3SA 2.6888 no 24_556
Cl3 H1N 2.9045 no 24_556
Cl3 H2 3.2187 no 24_556
Cl3 H14A 2.9322 no 24_556
Cl3 H14B 3.1936 no 24_556
Cl3 H28B 2.8417 no 24_556
Cl4 H3SA 2.7244 no 24_556
Cl4 H3SB 3.5470 no 24_556
N3 H2 3.3759 no 24_556
C16 H1SA 2.9240 no .
C16 H2SA 3.4873 no .
C17 H1SA 2.6051 no .
C18 H1SA 3.3896 no .
C20 H3 3.5045 no 24_556
C28 H14B 3.3035 no .
H3N Cl1 2.3379 no .
H3N C1 3.5475 no 24_556
H3N C2 3.0935 no 24_556
H3N H1N 3.0431 no 24_556
H3N H2 2.9279 no 24_556
H4N H3 3.4449 no 24_556
H4N O1W 1.9720 no .
H16 Cl1 2.9333 no .
H16 H11 3.4089 no 8_656
H16 Cl2S 3.2765 no .
H16 C1S 3.4893 no .
H16 H1SA 2.9737 no .
H16 H1SB 3.4437 no .
H16 H2SA 3.2567 no .
H17 Cl1T 3.4045 no 22_665
H17 Cl1S 3.3427 no .
H17 Cl2S 3.0294 no .
H17 Cl2T 3.4978 no .
H17 Cl2T 3.2648 no 22_665
H17 C1S 3.2386 no .
H17 C2S 3.5418 no .
H17 H1SA 2.4677 no .
H17 H2SA 3.5714 no .
H18 Cl1T 2.8786 no 22_665
H18 H3SB 3.3319 no 2_555
H18 Cl2T 3.0541 no 22_665
H18 Cl3S 2.9242 no 2_555
H19 H3SB 3.4353 no 2_555
H19 Cl3S 3.5865 no 2_555
H19 O1W 2.8831 no .
H21A O2W 3.5095 no .
H21B O2W 3.0243 no .
H23 O1W 3.3050 no .
H25 H25 3.4982 no 16_565
H28A Cl1 3.2810 no .
H28A H14B 2.8698 no .
H28A Cl3S 3.3269 no .
H28B Cl1 3.3603 no .
H28B H14B 2.8160 no .
H28B Cl3 2.8417 no 24_556
Cl1S H9 3.4989 no 8_656
Cl1S H17 3.3427 no .
Cl2S H9 3.3052 no 8_656
Cl2S H11 3.3198 no 8_656
Cl2S H16 3.2765 no .
Cl2S H17 3.0294 no .
Cl2T H4 3.2877 no 24_556
Cl2T H17 3.4978 no .
Cl2T H17 3.2648 no 22_665
Cl2T H18 3.0541 no 22_665
C1S H4 3.5540 no 24_556
C1S H16 3.4893 no .
C1S H17 3.2386 no .
C2S H17 3.5418 no .
Cl3S H14A 3.2308 no .
Cl3S H14B 3.0766 no .
Cl3S H18 2.9242 no 3_555
Cl3S H19 3.5865 no 3_555
Cl3S H28A 3.3269 no .
Cl3T H4 3.0600 no 8_656
Cl3T H12 3.3946 no 8_656
Cl3T H14A 2.9569 no .
C3S H14A 3.1251 no .
O1W H3 3.2023 no 24_556
O1W H4N 1.9720 no .
O1W H19 2.8831 no .
O1W H23 3.3050 no .
O2W H21A 3.5095 no .
O2W H21A 3.5095 no 2_555
O2W H21A 3.5095 no 3_555
O2W H21B 3.0243 no .
O2W H21B 3.0243 no 2_555
O2W H21B 3.0243 no 3_555
O3W H7B 3.2234 no .
O3W H7B 3.2234 no 5_466
O3W H7B 3.2234 no 8_656
O4W H10 2.9897 no .
O4W H12 3.3039 no .
O4W H12 3.3345 no 8_656
H1SA C4 3.4751 no 24_556
H1SA H4 3.3126 no 24_556
H1SA C16 2.9240 no .
H1SA C17 2.6051 no .
H1SA C18 3.3896 no .
H1SA H16 2.9737 no .
H1SA H17 2.4677 no .
H1SB Cl1 2.8486 no .
H1SB Cl2 2.8866 no .
H1SB C4 3.2749 no 24_556
H1SB C5 3.1087 no 24_556
H1SB H4 3.4289 no 24_556
H1SB H5 3.1926 no 24_556
H1SB H16 3.4437 no .
H2SA Cl1 2.8891 no .
H2SA Cl2 3.1533 no .
H2SA C4 3.2463 no 24_556
H2SA C5 3.1997 no 24_556
H2SA H4 3.3648 no 24_556
H2SA H5 3.3213 no 24_556
H2SA C16 3.4873 no .
H2SA H16 3.2567 no .
H2SA H17 3.5714 no .
H2SB Cl2 2.8196 no .
H2SB H5 3.5392 no 24_556
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_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N Cl2 24_556 3.172(9) 0.930 2.380 142.9 no
N3 H3N Cl1 . 3.165(12) 0.930 2.338 147.9 no
N4 H4N O1W . 2.88(3) 0.930 1.972 166.2 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.0(5) no . .
Cl1 Pd1 N1 C14 63.5(5) no . .
Cl2 Pd1 N2 C6 166.8(4) no . .
Cl2 Pd1 N2 C7 -68.2(4) no . .
N1 Pd1 N2 C6 -16.6(5) no . .
N1 Pd1 N2 C7 108.3(5) no . .
N2 Pd1 N1 C1 12.8(6) no . .
N2 Pd1 N1 C14 -118.8(6) no . .
Pd1 N1 C1 C2 169.7(7) no . .
Pd1 N1 C1 C6 -6.1(10) no . .
Pd1 N1 C14 C13 54.0(10) no . 8_656
C1 N1 C14 C13 -74.0(12) no . 8_656
C14 N1 C1 C2 -59.6(13) no . .
C14 N1 C1 C6 124.6(9) no . .
Pd1 N2 C6 C1 18.5(10) no . .
Pd1 N2 C6 C5 -161.3(7) no . .
Pd1 N2 C7 C8 -177.8(5) no . .
C6 N2 C7 C8 -55.6(10) no . .
C7 N2 C6 C1 -103.7(9) no . .
C7 N2 C6 C5 76.5(11) no . .
N1 C1 C2 C3 -170.3(10) no . .
N1 C1 C6 N2 -8.2(13) no . .
N1 C1 C6 C5 171.6(8) no . .
C2 C1 C6 N2 176.0(10) no . .
C2 C1 C6 C5 -4.2(16) no . .
C6 C1 C2 C3 5.2(17) no . .
C1 C2 C3 C4 -3(2) no . .
C2 C3 C4 C5 -1(3) no . .
C3 C4 C5 C6 2(3) no . .
C4 C5 C6 N2 -179.4(11) no . .
C4 C5 C6 C1 0.7(17) no . .
N2 C7 C8 C9 -87.8(10) no . .
N2 C7 C8 C10 90.5(11) no . .
C7 C8 C9 C11 176.7(9) no . .
C7 C8 C10 C12 -176.4(9) no . .
C9 C8 C10 C12 1.9(15) no . .
C10 C8 C9 C11 -1.7(16) no . .
C8 C9 C11 C13 -0.5(16) no . .
C8 C10 C12 C13 0.0(15) no . .
C9 C11 C13 C12 2.5(17) no . .
C9 C11 C13 C14 -177.8(9) no . 5_466
C10 C12 C13 C11 -2.2(17) no . .
C10 C12 C13 C14 178.1(9) no . 5_466
C11 C13 C14 N1 -92.7(12) no 5_466 5_466
C12 C13 C14 N1 87.0(13) no 5_466 5_466
Cl3 Pd2 N3 C15 -165.5(6) no . .
Cl3 Pd2 N3 C28 65.2(7) no . .
Cl4 Pd2 N4 C20 162.5(7) no . .
Cl4 Pd2 N4 C21 -75.8(7) no . .
N3 Pd2 N4 C20 -15.9(7) no . .
N3 Pd2 N4 C21 105.7(8) no . .
N4 Pd2 N3 C15 13.4(7) no . .
N4 Pd2 N3 C28 -115.9(8) no . .
Pd2 N3 C15 C16 169.8(10) no . .
Pd2 N3 C15 C20 -8.0(15) no . .
Pd2 N3 C28 C27 49.2(12) no . 3_555
C15 N3 C28 C27 -77.7(13) no . 3_555
C28 N3 C15 C16 -58.7(16) no . .
C28 N3 C15 C20 123.6(13) no . .
Pd2 N4 C20 C15 16.3(13) no . .
Pd2 N4 C20 C19 -157.5(8) no . .
Pd2 N4 C21 C22 -176.5(8) no . .
C20 N4 C21 C22 -55.1(15) no . .
C21 N4 C20 C15 -106.5(12) no . .
C21 N4 C20 C19 79.7(14) no . .
N3 C15 C16 C17 -172.4(14) no . .
N3 C15 C20 N4 -5.3(18) no . .
N3 C15 C20 C19 168.5(11) no . .
C16 C15 C20 N4 176.9(15) no . .
C16 C15 C20 C19 -9(3) no . .
C20 C15 C16 C17 5(3) no . .
C15 C16 C17 C18 1(3) no . .
C16 C17 C18 C19 -3(3) no . .
C17 C18 C19 C20 -0(3) no . .
C18 C19 C20 N4 -179.7(12) no . .
C18 C19 C20 C15 7(2) no . .
N4 C21 C22 C23 -85.8(14) no . .
N4 C21 C22 C24 93.2(14) no . .
C21 C22 C23 C25 175.3(11) no . .
C21 C22 C24 C26 -172.2(10) no . .
C23 C22 C24 C26 6.8(18) no . .
C24 C22 C23 C25 -4(2) no . .
C22 C23 C25 C27 -1(3) no . .
C22 C24 C26 C27 -5.2(18) no . .
C23 C25 C27 C26 2(2) no . .
C23 C25 C27 C28 -179.8(13) no . 2_555
C24 C26 C27 C25 0.7(18) no . .
C24 C26 C27 C28 -177.3(11) no . 2_555
C25 C27 C28 N3 -87.0(15) no 2_555 2_555
C26 C27 C28 N3 91.0(14) no 2_555 2_555
