#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:44:58 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177718 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/22/1542254.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_1542254
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_absolute_configuration ad
_chemical_formula_moiety
'2(C42 H42 N6 Pd3 Cl6), 4.77(C H2 Cl2), 4.92(H2 O)'
_chemical_formula_sum            'C88.77 H103.38 Cl21.54 N12 O4.92 Pd6'
_chemical_formula_weight         2819.27
_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                   31.4950(7)
_cell_length_b                   31.4950(7)
_cell_length_c                   31.4950(7)
_cell_measurement_reflns_used    72327
_cell_measurement_temperature    97
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.04
_cell_volume                     31241.0(12)
_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      97
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            136000
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11212.32
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.640
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5643 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         11931
_refine_ls_number_restraints     9
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                8758
_reflns_number_total             11931
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc04570c2.cif
_cod_data_source_block           P-MMF-2
_cod_depositor_comments
'Adding full bibliography for 1542253--1542262.cif.'
_cod_original_cell_volume        31240.9(12)
_cod_database_code               1542254
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
Pd1 Pd 0.71671(3) 0.26525(3) 0.46147(3) 0.0566(3) Uani 1.0 24 d .
Pd2 Pd 0.67276(3) 0.43440(4) 0.58576(4) 0.0761(4) Uani 1.0 24 d .
Cl1 Cl 0.68859(9) 0.20516(10) 0.49371(10) 0.0663(7) Uani 1.0 24 d .
Cl1S Cl 0.5637(15) 0.218(2) 0.4778(8) 0.244(19) Uiso 0.33(3) 24 d .
Cl1T Cl 0.5507(5) 0.2318(6) 0.5672(5) 0.104(7) Uiso 0.33(3) 24 d .
Cl2 Cl 0.67639(10) 0.31127(11) 0.50172(10) 0.0719(8) Uani 1.0 24 d .
Cl2S Cl 0.5642(4) 0.2497(4) 0.4762(4) 0.134(4) Uiso 0.67(3) 24 d .
Cl2T Cl 0.5664(8) 0.2049(8) 0.5563(7) 0.232(9) Uiso 0.67(3) 24 d .
Cl3 Cl 0.69663(16) 0.4723(3) 0.64318(18) 0.135(3) Uani 1.0 24 d .
Cl3S Cl 0.8517(4) 0.4266(4) 0.6313(4) 0.130(5) Uiso 0.59(2) 24 d .
Cl3T Cl 0.7935(7) 0.4116(7) 0.6940(7) 0.207(9) Uiso 0.59(2) 24 d .
Cl4 Cl 0.74016(11) 0.42525(13) 0.55830(14) 0.0903(12) Uani 1.0 24 d .
O1W O 0.6058(9) 0.4104(9) 0.6933(9) 0.139(13) Uiso 0.71(6) 24 d .
O2W O 0.6318(9) 0.1318(9) 0.3682(9) 0.185(15) Uiso 1.0 8 d .
O3W O 0.5980(6) 0.5980(6) 0.5980(6) 0.092(15) Uiso 0.66(9) 8 d .
O4W O 0.4782(12) 0.4188(12) 0.4900(11) 0.106(17) Uiso 0.38(6) 24 d .
N1 N 0.7552(3) 0.2288(3) 0.4253(4) 0.054(2) Uani 1.0 24 d .
N2 N 0.7436(4) 0.3142(3) 0.4278(4) 0.063(3) Uani 1.0 24 d .
N3 N 0.6128(4) 0.4380(4) 0.6066(4) 0.076(3) Uani 1.0 24 d .
N4 N 0.6474(4) 0.4007(4) 0.5380(5) 0.075(3) Uani 1.0 24 d .
C1 C 0.7878(4) 0.2556(4) 0.4068(4) 0.058(3) Uani 1.0 24 d .
C1S C 0.5875(10) 0.2387(17) 0.5248(8) 0.068(13) Uiso 0.33(3) 24 d .
C2 C 0.8249(5) 0.2398(6) 0.3902(4) 0.073(4) Uani 1.0 24 d .
C2S C 0.5867(16) 0.2496(13) 0.5282(8) 0.16(3) Uiso 0.67(3) 24 d .
C3 C 0.8534(7) 0.2683(8) 0.3728(6) 0.104(6) Uani 1.0 24 d .
C3S C 0.8015(13) 0.4455(17) 0.6501(15) 0.17(2) Uiso 0.59(2) 24 d .
C4 C 0.8461(7) 0.3089(6) 0.3685(5) 0.089(5) Uani 1.0 24 d .
C5 C 0.8087(6) 0.3263(5) 0.3835(5) 0.076(4) Uani 1.0 24 d .
C6 C 0.7802(5) 0.2985(5) 0.4042(4) 0.065(3) Uani 1.0 24 d .
C7 C 0.7101(6) 0.3408(5) 0.4001(5) 0.077(4) Uani 1.0 24 d .
C8 C 0.6848(4) 0.3091(4) 0.3734(5) 0.064(3) Uani 1.0 24 d .
C9 C 0.6483(4) 0.2941(4) 0.3881(4) 0.054(3) Uani 1.0 24 d .
C10 C 0.6993(4) 0.2982(5) 0.3319(5) 0.068(4) Uani 1.0 24 d .
C11 C 0.6216(5) 0.2674(4) 0.3646(4) 0.064(3) Uani 1.0 24 d .
C12 C 0.6755(4) 0.2715(4) 0.3089(4) 0.058(3) Uani 1.0 24 d .
C13 C 0.6353(5) 0.2560(4) 0.3234(4) 0.062(3) Uani 1.0 24 d .
C14 C 0.7287(4) 0.2041(4) 0.3934(4) 0.057(3) Uani 1.0 24 d .
C15 C 0.5867(4) 0.4065(4) 0.5851(6) 0.076(4) Uani 1.0 24 d .
C16 C 0.5476(5) 0.3904(6) 0.6024(7) 0.094(6) Uani 1.0 24 d .
C17 C 0.5256(6) 0.3606(5) 0.5808(8) 0.110(8) Uani 1.0 24 d .
C18 C 0.5390(6) 0.3451(6) 0.5390(11) 0.125(9) Uani 1.0 24 d .
C19 C 0.5805(6) 0.3612(6) 0.5246(8) 0.103(7) Uani 1.0 24 d .
C20 C 0.6030(5) 0.3891(5) 0.5491(7) 0.089(5) Uani 1.0 24 d .
C21 C 0.6506(5) 0.4191(5) 0.4936(6) 0.074(4) Uani 1.0 24 d .
C22 C 0.4640(4) 0.4903(5) 0.6360(4) 0.067(4) Uani 1.0 24 d .
C23 C 0.4966(4) 0.4998(5) 0.6660(5) 0.070(4) Uani 1.0 24 d .
C24 C 0.4753(4) 0.4827(4) 0.5951(4) 0.061(3) Uani 1.0 24 d .
C25 C 0.5385(6) 0.4981(5) 0.6517(6) 0.083(5) Uani 1.0 24 d .
C26 C 0.5160(5) 0.4822(5) 0.5804(5) 0.075(4) Uani 1.0 24 d .
C27 C 0.5484(4) 0.4883(4) 0.6119(4) 0.065(3) Uani 1.0 24 d .
C28 C 0.5958(4) 0.4849(5) 0.5991(6) 0.081(5) Uani 1.0 24 d .
H1N H 0.7686 0.2094 0.4431 0.0649 Uiso 1.0 24 calc R
H2 H 0.8308 0.2102 0.3906 0.0879 Uiso 1.0 24 calc R
H2N H 0.7543 0.3330 0.4479 0.0752 Uiso 1.0 24 calc R
H3 H 0.8800 0.2577 0.3633 0.1250 Uiso 1.0 24 calc R
H3N H 0.6125 0.4323 0.6356 0.0916 Uiso 1.0 24 calc R
H4 H 0.8666 0.3265 0.3551 0.1073 Uiso 1.0 24 calc R
H4N H 0.6623 0.3752 0.5373 0.0899 Uiso 1.0 24 calc R
H5 H 0.8025 0.3556 0.3800 0.0917 Uiso 1.0 24 calc R
H7A H 0.6908 0.3569 0.4190 0.0918 Uiso 1.0 24 calc R
H7B H 0.7251 0.3611 0.3815 0.0918 Uiso 1.0 24 calc R
H9 H 0.6399 0.3017 0.4160 0.0653 Uiso 1.0 24 calc R
H10 H 0.7250 0.3095 0.3209 0.0819 Uiso 1.0 24 calc R
H11 H 0.5954 0.2574 0.3758 0.0768 Uiso 1.0 24 calc R
H12 H 0.6856 0.2624 0.2820 0.0698 Uiso 1.0 24 calc R
H14A H 0.7083 0.1859 0.4089 0.0687 Uiso 1.0 24 calc R
H14B H 0.7123 0.2243 0.3758 0.0687 Uiso 1.0 24 calc R
H16 H 0.5373 0.4007 0.6289 0.1122 Uiso 1.0 24 calc R
H17 H 0.5005 0.3493 0.5932 0.1316 Uiso 1.0 24 calc R
H18 H 0.5223 0.3261 0.5225 0.1498 Uiso 1.0 24 calc R
H19 H 0.5917 0.3522 0.4981 0.1240 Uiso 1.0 24 calc R
H21A H 0.6806 0.4175 0.4842 0.0886 Uiso 1.0 24 calc R
H21B H 0.6336 0.4014 0.4740 0.0886 Uiso 1.0 24 calc R
H23 H 0.4901 0.5069 0.6945 0.0840 Uiso 1.0 24 calc R
H24 H 0.4532 0.4773 0.5753 0.0735 Uiso 1.0 24 calc R
H25 H 0.5607 0.5043 0.6712 0.0998 Uiso 1.0 24 calc R
H26 H 0.5225 0.4780 0.5513 0.0904 Uiso 1.0 24 calc R
H28A H 0.6128 0.5051 0.6161 0.0969 Uiso 1.0 24 calc R
H28B H 0.5990 0.4925 0.5688 0.0969 Uiso 1.0 24 calc R
H1SA H 0.6142 0.2233 0.5311 0.0815 Uiso 0.33(3) 24 calc R
H1SB H 0.5942 0.2692 0.5211 0.0815 Uiso 0.33(3) 24 calc R
H2SA H 0.6180 0.2478 0.5263 0.1913 Uiso 0.67(3) 24 calc R
H2SB H 0.5791 0.2761 0.5432 0.1913 Uiso 0.67(3) 24 calc R
H3SA H 0.8029 0.4757 0.6588 0.2067 Uiso 0.59(2) 24 calc R
H3SB H 0.7789 0.4420 0.6284 0.2067 Uiso 0.59(2) 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(12) yes . .
Cl1 Pd1 N1 90.7(3) yes . .
Cl1 Pd1 N2 173.9(3) yes . .
Cl2 Pd1 N1 175.4(3) yes . .
Cl2 Pd1 N2 92.2(3) yes . .
N1 Pd1 N2 83.6(4) yes . .
Cl3 Pd2 Cl4 93.37(17) yes . .
Cl3 Pd2 N3 91.2(4) yes . .
Cl3 Pd2 N4 175.3(4) yes . .
Cl4 Pd2 N3 175.1(4) yes . .
Cl4 Pd2 N4 91.1(4) yes . .
N3 Pd2 N4 84.2(5) yes . .
Pd1 N1 C1 108.7(7) yes . .
Pd1 N1 C14 109.5(7) yes . .
C1 N1 C14 114.8(10) yes . .
Pd1 N2 C6 109.5(8) yes . .
Pd1 N2 C7 113.7(8) yes . .
C6 N2 C7 114.8(10) yes . .
Pd2 N3 C15 110.0(9) yes . .
Pd2 N3 C28 108.7(8) yes . .
C15 N3 C28 112.0(11) yes . .
Pd2 N4 C20 109.2(11) yes . .
Pd2 N4 C21 117.5(9) yes . .
C20 N4 C21 112.0(12) yes . .
N1 C1 C2 122.9(12) yes . .
N1 C1 C6 118.2(10) yes . .
C2 C1 C6 118.8(12) yes . .
Cl1S C1S Cl1T 108(3) yes . .
C1 C2 C3 117.9(16) yes . .
Cl2S C2S Cl2T 108(3) yes . .
C2 C3 C4 124.1(19) yes . .
Cl3S C3S Cl3T 101(3) yes . .
C3 C4 C5 120.3(18) yes . .
C4 C5 C6 116.9(15) yes . .
N2 C6 C1 116.1(11) yes . .
N2 C6 C5 121.8(12) yes . .
C1 C6 C5 121.7(13) yes . .
N2 C7 C8 107.7(10) yes . .
C7 C8 C9 119.5(12) yes . .
C7 C8 C10 119.6(12) yes . .
C9 C8 C10 120.8(12) yes . .
C8 C9 C11 123.4(12) yes . .
C8 C10 C12 117.7(12) yes . .
C9 C11 C13 116.9(12) yes . .
C10 C12 C13 122.5(11) yes . .
C11 C13 C12 118.6(11) yes . .
C11 C13 C14 119.0(12) yes . 8_645
C12 C13 C14 122.4(11) yes . 8_645
N1 C14 C13 112.0(9) yes . 5_556
N3 C15 C16 123.2(15) yes . .
N3 C15 C20 116.8(13) yes . .
C16 C15 C20 119.7(15) yes . .
C15 C16 C17 119.6(19) yes . .
C16 C17 C18 122.5(18) yes . .
C17 C18 C19 114.6(19) yes . .
C18 C19 C20 121(2) yes . .
N4 C20 C15 116.8(14) yes . .
N4 C20 C19 120.9(17) yes . .
C15 C20 C19 122.2(16) yes . .
N4 C21 C22 113.9(12) yes . 3_555
C21 C22 C23 117.6(11) yes 2_555 .
C21 C22 C24 123.7(12) yes 2_555 .
C23 C22 C24 118.4(12) yes . .
C22 C23 C25 117.4(13) yes . .
C22 C24 C26 124.7(13) yes . .
C23 C25 C27 122.3(15) yes . .
C24 C26 C27 115.6(13) yes . .
C25 C27 C26 121.1(14) yes . .
C25 C27 C28 119.3(13) yes . .
C26 C27 C28 119.6(13) yes . .
N3 C28 C27 110.5(11) yes . .
Pd1 N1 H1N 107.871 no . .
C1 N1 H1N 107.873 no . .
C14 N1 H1N 107.872 no . .
Pd1 N2 H2N 106.063 no . .
C6 N2 H2N 106.054 no . .
C7 N2 H2N 106.061 no . .
Pd2 N3 H3N 108.703 no . .
C15 N3 H3N 108.668 no . .
C28 N3 H3N 108.696 no . .
Pd2 N4 H4N 105.789 no . .
C20 N4 H4N 105.765 no . .
C21 N4 H4N 105.781 no . .
Cl1S C1S H1SA 110.162 no . .
Cl1S C1S H1SB 110.151 no . .
Cl1T C1S H1SA 110.155 no . .
Cl1T C1S H1SB 110.155 no . .
H1SA C1S H1SB 108.482 no . .
C1 C2 H2 121.037 no . .
C3 C2 H2 121.052 no . .
Cl2S C2S H2SA 110.011 no . .
Cl2S C2S H2SB 110.036 no . .
Cl2T C2S H2SA 110.020 no . .
Cl2T C2S H2SB 109.999 no . .
H2SA C2S H2SB 108.376 no . .
C2 C3 H3 117.918 no . .
C4 C3 H3 117.942 no . .
Cl3S C3S H3SA 111.645 no . .
Cl3S C3S H3SB 111.679 no . .
Cl3T C3S H3SA 111.651 no . .
Cl3T C3S H3SB 111.645 no . .
H3SA C3S H3SB 109.431 no . .
C3 C4 H4 119.837 no . .
C5 C4 H4 119.860 no . .
C4 C5 H5 121.561 no . .
C6 C5 H5 121.529 no . .
N2 C7 H7A 110.190 no . .
N2 C7 H7B 110.179 no . .
C8 C7 H7A 110.168 no . .
C8 C7 H7B 110.149 no . .
H7A C7 H7B 108.483 no . .
C8 C9 H9 118.289 no . .
C11 C9 H9 118.283 no . .
C8 C10 H10 121.183 no . .
C12 C10 H10 121.166 no . .
C9 C11 H11 121.584 no . .
C13 C11 H11 121.556 no . .
C10 C12 H12 118.703 no . .
C13 C12 H12 118.753 no . .
N1 C14 H14A 109.203 no . .
N1 C14 H14B 109.208 no . .
C13 C14 H14A 109.197 no 5_556 .
C13 C14 H14B 109.213 no 5_556 .
H14A C14 H14B 107.901 no . .
C15 C16 H16 120.216 no . .
C17 C16 H16 120.232 no . .
C16 C17 H17 118.742 no . .
C18 C17 H17 118.772 no . .
C17 C18 H18 122.706 no . .
C19 C18 H18 122.723 no . .
C18 C19 H19 119.694 no . .
C20 C19 H19 119.708 no . .
N4 C21 H21A 108.773 no . .
N4 C21 H21B 108.768 no . .
C22 C21 H21A 108.772 no 3_555 .
C22 C21 H21B 108.780 no 3_555 .
H21A C21 H21B 107.666 no . .
C22 C23 H23 121.276 no . .
C25 C23 H23 121.285 no . .
C22 C24 H24 117.631 no . .
C26 C24 H24 117.632 no . .
C23 C25 H25 118.827 no . .
C27 C25 H25 118.837 no . .
C24 C26 H26 122.190 no . .
C27 C26 H26 122.181 no . .
N3 C28 H28A 109.553 no . .
N3 C28 H28B 109.563 no . .
C27 C28 H28A 109.569 no . .
C27 C28 H28B 109.554 no . .
H28A C28 H28B 108.097 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
Pd1 Cl1 2.323(4) yes .
Pd1 Cl2 2.307(4) yes .
Pd1 N1 2.021(9) yes .
Pd1 N2 2.053(10) yes .
Pd2 Cl3 2.293(7) yes .
Pd2 Cl4 2.310(4) yes .
Pd2 N3 2.003(12) yes .
Pd2 N4 2.007(13) yes .
Cl1S C1S 1.78(5) yes .
Cl1T C1S 1.78(3) yes .
Cl2S C2S 1.78(4) yes .
Cl2T C2S 1.78(5) yes .
Cl3S C3S 1.79(5) yes .
Cl3T C3S 1.77(6) yes .
N1 C1 1.451(15) yes .
N1 C14 1.520(15) yes .
N2 C6 1.460(17) yes .
N2 C7 1.604(19) yes .
N3 C15 1.452(19) yes .
N3 C28 1.589(19) yes .
N4 C20 1.48(2) yes .
N4 C21 1.52(2) yes .
C1 C2 1.376(18) yes .
C1 C6 1.373(18) yes .
C2 C3 1.38(3) yes .
C3 C4 1.31(3) yes .
C4 C5 1.38(3) yes .
C5 C6 1.41(2) yes .
C7 C8 1.53(2) yes .
C8 C9 1.326(17) yes .
C8 C10 1.43(2) yes .
C9 C11 1.402(17) yes .
C10 C12 1.341(18) yes .
C11 C13 1.413(18) yes .
C12 C13 1.430(18) yes .
C13 C14 1.520(17) yes 8_645
C15 C16 1.44(2) yes .
C15 C20 1.36(3) yes .
C16 C17 1.35(3) yes .
C17 C18 1.47(4) yes .
C18 C19 1.47(3) yes .
C19 C20 1.37(3) yes .
C21 C22 1.492(18) yes 3_555
C22 C23 1.428(18) yes .
C22 C24 1.357(18) yes .
C23 C25 1.39(2) yes .
C24 C26 1.36(2) yes .
C25 C27 1.33(2) yes .
C26 C27 1.44(2) yes .
C27 C28 1.549(19) yes .
N1 H1N 0.930 no .
N2 H2N 0.930 no .
N3 H3N 0.930 no .
N4 H4N 0.930 no .
C1S H1SA 0.990 no .
C1S H1SB 0.990 no .
C2 H2 0.950 no .
C2S H2SA 0.990 no .
C2S H2SB 0.990 no .
C3 H3 0.950 no .
C3S H3SA 0.990 no .
C3S H3SB 0.990 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 .
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 .
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 C8 3.259(13) no .
Pd1 C9 3.287(12) no .
Pd2 C22 3.354(15) no 3_555
Pd2 C23 3.350(15) no 3_555
Cl1 C14 3.402(13) no .
Cl2 C7 3.497(14) no .
Cl3 C28 3.490(15) no .
Cl4 C21 3.484(15) no .
N1 C11 3.314(16) no 5_556
N1 C12 3.428(16) no 5_556
N2 C9 3.311(15) no .
N2 C10 3.366(18) no .
N3 C25 3.33(2) no .
N3 C26 3.450(19) no .
N4 C23 3.306(17) no 3_555
N4 C24 3.357(17) no 3_555
C1 C4 2.76(3) no .
C1 C12 3.332(17) no 5_556
C1 C13 2.993(17) no 5_556
C2 C5 2.78(3) no .
C2 C12 3.077(19) no 5_556
C2 C13 3.05(2) no 5_556
C2 C14 3.234(18) no .
C3 C6 2.68(3) no .
C5 C7 3.18(3) no .
C6 C8 3.176(19) no .
C6 C10 3.416(19) no .
C6 C14 3.403(18) no .
C8 C13 2.775(18) no .
C9 C12 2.730(17) no .
C10 C11 2.830(19) no .
C15 C18 2.85(3) no .
C15 C21 3.54(3) no .
C15 C26 3.26(2) no .
C15 C27 2.967(19) no .
C16 C19 2.82(3) no .
C16 C26 3.13(3) no .
C16 C27 3.10(3) no .
C16 C28 3.34(3) no .
C17 C20 2.78(3) no .
C19 C21 3.03(3) no .
C20 C22 3.17(3) no 3_555
C20 C24 3.43(3) no 3_555
C20 C28 3.41(3) no .
C22 C27 2.766(18) no .
C23 C26 2.82(2) no .
C24 C25 2.72(2) no .
Pd1 Pd1 3.2074(14) no 24_656
Pd2 C5 3.587(16) no 24_656
Cl1 N1 3.192(10) no 24_656
Cl1 C1 3.593(12) no 24_656
Cl1 C1S 3.49(4) no .
Cl1T Cl1T 3.39(3) no 22_655
Cl2 N2 3.360(11) no 24_656
Cl2 N4 3.174(12) no .
Cl2 C1 3.557(12) no 24_656
Cl2 C2S 3.53(5) no .
Cl2 C6 3.289(13) no 24_656
Cl2 C19 3.481(18) no .
Cl2 C21 3.500(14) no .
Cl3 C3S 3.41(4) no .
Cl3S C7 3.476(19) no 24_656
Cl4 N2 3.561(11) no 24_656
Cl4 C3S 3.53(5) no .
Cl4 C7 3.355(15) no 24_656
O1W N3 2.87(3) no .
O1W C15 3.46(4) no .
O1W C16 3.46(4) no .
O3W C28 3.56(3) no .
O3W C28 3.56(3) no 2_555
O3W C28 3.56(3) no 3_555
O4W O4W 2.94(5) no 2_555
O4W O4W 2.94(5) no 3_555
O4W C18 3.38(5) no .
N1 Cl1 3.192(10) no 24_656
N2 Cl2 3.360(11) no 24_656
N2 Cl4 3.561(11) no 24_656
N3 O1W 2.87(3) no .
N4 Cl2 3.174(12) no .
C1 Cl1 3.593(12) no 24_656
C1 Cl2 3.557(12) no 24_656
C1S Cl1 3.49(4) no .
C2S Cl2 3.53(5) no .
C2S C18 3.38(5) no .
C2S C19 3.52(5) no .
C3S Cl3 3.41(4) no .
C3S Cl4 3.53(5) no .
C5 Pd2 3.587(16) no 24_656
C6 Cl2 3.289(13) no 24_656
C7 Cl3S 3.476(19) no 24_656
C7 Cl4 3.355(15) no 24_656
C15 O1W 3.46(4) no .
C16 O1W 3.46(4) no .
C18 O4W 3.38(5) no .
C18 C2S 3.38(5) no .
C19 Cl2 3.481(18) no .
C19 C2S 3.52(5) no .
C21 Cl2 3.500(14) no .
C28 O3W 3.56(3) no .
Pd1 H7A 3.2850 no .
Pd1 H9 3.0359 no .
Pd1 H14A 3.0105 no .
Pd1 H14B 2.9938 no .
Pd2 H21A 3.2524 no .
Pd2 H23 3.1169 no 3_555
Pd2 H28A 3.0731 no .
Pd2 H28B 3.0058 no .
Cl1 H1N 2.9844 no .
Cl1 H14A 2.8097 no .
Cl2 H2N 3.0589 no .
Cl2 H7A 3.0108 no .
Cl2 H9 2.9481 no .
Cl3 H3N 2.9437 no .
Cl3 H28A 2.9617 no .
Cl4 H4N 2.9879 no .
Cl4 H21A 3.0044 no .
Cl4 H23 2.9755 no 3_555
N1 H2 2.6844 no .
N1 H2N 3.3580 no .
N1 H11 3.3608 no 5_556
N1 H12 3.5180 no 5_556
N2 H1N 3.4288 no .
N2 H5 2.7227 no .
N2 H9 3.3086 no .
N2 H10 3.4216 no .
N2 H14B 3.4172 no .
N3 H4N 3.3323 no .
N3 H16 2.7438 no .
N3 H25 3.3443 no .
N3 H26 3.5636 no .
N4 H3N 3.4121 no .
N4 H19 2.6433 no .
N4 H23 3.3314 no 3_555
N4 H24 3.3982 no 3_555
N4 H28B 3.4100 no .
C1 H2N 2.9554 no .
C1 H3 3.2124 no .
C1 H5 3.2929 no .
C1 H12 3.2423 no 5_556
C1 H14A 3.3306 no .
C1 H14B 2.7531 no .
C2 H1N 2.6169 no .
C2 H4 3.2246 no .
C2 H12 3.1703 no 5_556
C3 H5 3.1925 no .
C4 H2 3.2210 no .
C5 H2N 2.6658 no .
C5 H3 3.1811 no .
C5 H7B 2.8523 no .
C5 H10 3.3338 no .
C6 H1N 3.0846 no .
C6 H2 3.2332 no .
C6 H4 3.2510 no .
C6 H7A 3.3954 no .
C6 H7B 2.7211 no .
C6 H10 3.1654 no .
C6 H14B 3.2920 no .
C7 H5 3.0151 no .
C7 H9 2.5777 no .
C7 H10 2.7234 no .
C8 H2N 3.2971 no .
C8 H11 3.2535 no .
C8 H12 3.2318 no .
C8 H14B 2.8109 no .
C9 H2 3.5268 no 8_645
C9 H7A 2.5789 no .
C9 H7B 3.2178 no .
C9 H10 3.2496 no .
C9 H14B 3.0061 no .
C10 H2 3.2929 no 8_645
C10 H7A 3.3180 no .
C10 H7B 2.6495 no .
C10 H9 3.2468 no .
C10 H12 3.2618 no 5_556
C10 H14B 2.7399 no .
C11 H1N 3.0930 no 8_645
C11 H2 3.1142 no 8_645
C11 H12 3.2958 no .
C11 H14A 2.6283 no 8_645
C11 H14B 3.1829 no .
C11 H14B 3.2950 no 8_645
C12 H2 2.8629 no 8_645
C12 H11 3.3157 no .
C12 H12 3.2195 no 5_556
C12 H14A 3.3221 no 8_645
C12 H14B 2.8262 no .
C12 H14B 2.6790 no 8_645
C13 H1N 2.7040 no 8_645
C13 H2 2.7101 no 8_645
C13 H9 3.2557 no .
C13 H10 3.2921 no .
C13 H14B 3.0978 no .
C14 H2 3.2229 no .
C14 H11 2.6979 no 5_556
C14 H12 2.7411 no 5_556
C15 H4N 2.9845 no .
C15 H17 3.2692 no .
C15 H19 3.2354 no .
C15 H26 3.2086 no .
C15 H28A 3.3563 no .
C15 H28B 2.7849 no .
C16 H3N 2.6482 no .
C16 H18 3.3263 no .
C16 H26 3.2911 no .
C17 H19 3.3451 no .
C18 H16 3.3285 no .
C19 H4N 2.6451 no .
C19 H17 3.3385 no .
C19 H21B 2.6326 no .
C19 H24 3.2611 no 3_555
C20 H3N 3.0594 no .
C20 H16 3.2759 no .
C20 H18 3.3315 no .
C20 H21A 3.3085 no .
C20 H21B 2.5811 no .
C20 H24 3.1531 no 3_555
C20 H28B 3.3176 no .
C21 H19 2.8119 no .
C21 H23 2.6623 no 3_555
C21 H24 2.6561 no 3_555
C22 H4N 3.2707 no 2_555
C22 H25 3.2723 no .
C22 H26 3.2667 no .
C22 H28B 2.8766 no 2_555
C23 H16 3.5700 no .
C23 H21A 2.5820 no 2_555
C23 H21B 3.2713 no 2_555
C23 H24 3.2458 no .
C23 H28B 3.0307 no 2_555
C24 H16 3.4085 no .
C24 H21A 3.2502 no 2_555
C24 H21B 2.6376 no 2_555
C24 H23 3.2570 no .
C24 H26 3.1459 no 2_555
C24 H28B 2.7684 no 2_555
C25 H3N 3.1594 no .
C25 H16 3.1539 no .
C25 H26 3.2655 no .
C25 H28A 2.6038 no .
C25 H28B 3.2392 no .
C25 H28B 3.1295 no 2_555
C26 H16 3.0602 no .
C26 H25 3.2613 no .
C26 H26 3.0810 no 2_555
C26 H28A 3.3278 no .
C26 H28B 2.6600 no .
C26 H28B 2.8859 no 2_555
C27 H3N 2.7806 no .
C27 H16 2.8334 no .
C27 H23 3.2385 no .
C27 H24 3.2328 no .
C27 H28B 3.1113 no 2_555
C28 H16 3.3639 no .
C28 H25 2.5972 no .
C28 H26 2.7627 no .
H1N H2 2.5638 no .
H1N H11 2.9642 no 5_556
H1N H14A 2.3035 no .
H1N H14B 2.8016 no .
H2 H3 2.3179 no .
H2 H11 3.5903 no 5_556
H2 H12 3.2366 no 5_556
H2N H5 2.7176 no .
H2N H7A 2.3227 no .
H2N H7B 2.4499 no .
H3 H4 2.2249 no .
H3N H16 2.5784 no .
H3N H25 3.0080 no .
H3N H28A 2.3728 no .
H3N H28B 2.8645 no .
H4 H5 2.3512 no .
H4N H19 2.6458 no .
H4N H21A 2.2144 no .
H4N H21B 2.3393 no .
H5 H7B 2.4426 no .
H5 H10 3.3950 no .
H7A H9 2.3653 no .
H7A H10 3.5960 no .
H7B H9 3.4473 no .
H7B H10 2.5057 no .
H9 H11 2.3495 no .
H9 H14B 3.5704 no .
H10 H12 2.2897 no .
H10 H12 3.1214 no 5_556
H10 H14B 3.2196 no .
H11 H14A 2.4871 no 8_645
H11 H14B 3.5755 no 8_645
H12 H12 2.9735 no 5_556
H12 H12 2.9735 no 8_645
H12 H14A 3.5752 no 8_645
H12 H14B 3.2968 no .
H12 H14B 2.5053 no 8_645
H16 H17 2.2845 no .
H16 H26 3.4818 no .
H17 H18 2.4403 no .
H18 H19 2.4572 no .
H19 H21A 3.5021 no .
H19 H21B 2.1714 no .
H19 H24 3.2891 no 3_555
H21A H23 2.4353 no 3_555
H21A H24 3.5096 no 3_555
H21B H23 3.5447 no 3_555
H21B H24 2.4586 no 3_555
H23 H25 2.3452 no .
H23 H28B 3.5852 no 2_555
H24 H26 2.3122 no .
H24 H26 2.9652 no 2_555
H24 H28B 3.2237 no 2_555
H25 H28A 2.3862 no .
H25 H28B 3.4632 no .
H26 H26 2.8478 no 2_555
H26 H26 2.8478 no 3_555
H26 H28B 2.5127 no .
H26 H28B 3.3650 no 2_555
Pd1 H1N 3.5154 no 24_656
Pd2 H5 2.8148 no 24_656
Cl1 H1N 2.4095 no 24_656
Cl1 H1SA 2.6832 no .
Cl1 H2SA 2.7929 no .
Cl1S H11 3.5823 no .
Cl1S H18 3.3566 no 22_655
Cl1T H3 3.1980 no 24_656
Cl1T H17 3.1298 no 22_655
Cl1T H18 3.4046 no .
Cl1T H18 3.2544 no 22_655
Cl2 H2N 2.7846 no 24_656
Cl2 H4N 2.3475 no .
Cl2 H19 2.9641 no .
Cl2 H21A 3.3929 no .
Cl2 H21B 3.2604 no .
Cl2 H1SA 3.5172 no .
Cl2 H1SB 2.9716 no .
Cl2 H2SA 2.8227 no .
Cl2 H2SB 3.5098 no .
Cl2S H9 3.4581 no .
Cl2S H11 3.3186 no .
Cl2S H18 3.1071 no .
Cl2S H19 3.4111 no .
Cl2T H3 3.4685 no 24_656
Cl2T H17 2.9519 no 22_655
Cl2T H18 3.1463 no 22_655
Cl3 H3SA 3.3852 no .
Cl3 H3SB 2.8010 no .
Cl3S H7A 3.0205 no 24_656
Cl3S H7B 3.2064 no 24_656
Cl3S H17 2.9663 no 20_656
Cl3S H21B 3.4440 no 24_656
Cl3T H3 3.1373 no 15_545
Cl3T H7B 2.9194 no 24_656
Cl3T H10 3.2999 no 24_656
Cl4 H2N 2.9167 no 24_656
Cl4 H5 3.2225 no 24_656
Cl4 H7A 3.1427 no 24_656
Cl4 H7B 2.9791 no 24_656
Cl4 H21A 2.8424 no 24_656
Cl4 H23 3.5515 no 20_656
Cl4 H3SB 2.5778 no .
O1W H3N 1.9562 no .
O1W H4 3.1710 no 24_656
O1W H16 2.9794 no .
O1W H25 3.3553 no .
O2W H14A 3.2172 no .
O2W H14A 3.2172 no 5_556
O2W H14A 3.2172 no 8_645
O3W H28A 3.0165 no .
O3W H28A 3.0165 no 2_555
O3W H28A 3.0165 no 3_555
O3W H28B 3.4466 no .
O3W H28B 3.4466 no 2_555
O3W H28B 3.4466 no 3_555
O4W H18 3.3923 no .
O4W H24 3.3521 no .
O4W H24 3.2675 no 3_555
O4W H26 3.0263 no .
N4 H5 3.3415 no 24_656
C1S H18 3.4349 no .
C2 H1SA 3.1787 no 24_656
C2 H2SA 3.1955 no 24_656
C2S H3 3.5862 no 24_656
C2S H18 3.1533 no .
C2S H19 3.3694 no .
C3 H1SA 3.4971 no 24_656
C3 H2SA 3.3660 no 24_656
C3 H2SB 3.4021 no 24_656
C3S H7A 3.5454 no 24_656
C3S H7B 2.9590 no 24_656
C5 H4N 3.0696 no 24_656
C6 H4N 3.5371 no 24_656
C7 H3SB 3.3300 no 24_656
C15 H4 3.4704 no 24_656
C17 H2SB 3.3657 no .
C18 H1SB 3.0089 no .
C18 H2SB 2.5152 no .
C19 H1SB 2.9339 no .
C19 H2SB 2.7438 no .
C21 H7A 3.3102 no .
H1N Pd1 3.5154 no 24_656
H1N Cl1 2.4095 no 24_656
H2 H1SA 3.0413 no 24_656
H2 H2SA 3.2922 no 24_656
H2N Cl2 2.7846 no 24_656
H2N Cl4 2.9167 no 24_656
H2N H2N 3.2915 no 24_656
H2N H4N 2.9802 no 24_656
H3 Cl1T 3.1980 no 24_656
H3 Cl2T 3.4685 no 24_656
H3 Cl3T 3.1373 no 14_544
H3 C2S 3.5862 no 24_656
H3 H1SA 3.5055 no 24_656
H3 H2SA 3.4926 no 24_656
H3 H2SB 3.2663 no 24_656
H3N O1W 1.9562 no .
H3N H4 3.4095 no 24_656
H4 O1W 3.1710 no 24_656
H4 C15 3.4704 no 24_656
H4 H3N 3.4095 no 24_656
H4N Cl2 2.3475 no .
H4N C5 3.0696 no 24_656
H4N C6 3.5371 no 24_656
H4N H2N 2.9802 no 24_656
H4N H5 2.8953 no 24_656
H5 Pd2 2.8148 no 24_656
H5 Cl4 3.2225 no 24_656
H5 N4 3.3415 no 24_656
H5 H4N 2.8953 no 24_656
H7A Cl3S 3.0205 no 24_656
H7A Cl4 3.1427 no 24_656
H7A C3S 3.5454 no 24_656
H7A C21 3.3102 no .
H7A H21A 2.8220 no .
H7A H21B 2.8669 no .
H7A H3SB 3.2114 no 24_656
H7B Cl3S 3.2064 no 24_656
H7B Cl3T 2.9194 no 24_656
H7B Cl4 2.9791 no 24_656
H7B C3S 2.9590 no 24_656
H7B H3SB 2.5692 no 24_656
H9 Cl2S 3.4581 no .
H9 H19 3.3932 no .
H10 Cl3T 3.2999 no 24_656
H11 Cl1S 3.5823 no .
H11 Cl2S 3.3186 no .
H14A O2W 3.2172 no .
H16 O1W 2.9794 no .
H16 H3SA 3.4476 no 17_566
H17 Cl1T 3.1298 no 22_655
H17 Cl2T 2.9519 no 22_655
H17 Cl3S 2.9663 no 17_566
H17 H3SA 3.3746 no 17_566
H18 Cl1S 3.3566 no 22_655
H18 Cl1T 3.4046 no .
H18 Cl1T 3.2544 no 22_655
H18 Cl2S 3.1071 no .
H18 Cl2T 3.1463 no 22_655
H18 O4W 3.3923 no .
H18 C1S 3.4349 no .
H18 C2S 3.1533 no .
H18 H1SB 2.8884 no .
H18 H2SB 2.4699 no .
H19 Cl2 2.9641 no .
H19 Cl2S 3.4111 no .
H19 C2S 3.3694 no .
H19 H9 3.3932 no .
H19 H1SB 2.7140 no .
H19 H2SA 3.5026 no .
H19 H2SB 2.8126 no .
H21A Cl2 3.3929 no .
H21A Cl4 2.8424 no 24_656
H21A H7A 2.8220 no .
H21B Cl2 3.2604 no .
H21B Cl3S 3.4440 no 24_656
H21B H7A 2.8669 no .
H23 Cl4 3.5515 no 17_566
H23 H23 3.5203 no 16_566
H24 O4W 3.3521 no .
H24 O4W 3.2675 no 2_555
H25 O1W 3.3553 no .
H26 O4W 3.0263 no .
H28A O3W 3.0165 no .
H28B O3W 3.4466 no .
H1SA Cl1 2.6832 no .
H1SA Cl2 3.5172 no .
H1SA C2 3.1787 no 24_656
H1SA C3 3.4971 no 24_656
H1SA H2 3.0413 no 24_656
H1SA H3 3.5055 no 24_656
H1SB Cl2 2.9716 no .
H1SB C18 3.0089 no .
H1SB C19 2.9339 no .
H1SB H18 2.8884 no .
H1SB H19 2.7140 no .
H2SA Cl1 2.7929 no .
H2SA Cl2 2.8227 no .
H2SA C2 3.1955 no 24_656
H2SA C3 3.3660 no 24_656
H2SA H2 3.2922 no 24_656
H2SA H3 3.4926 no 24_656
H2SA H19 3.5026 no .
H2SB Cl2 3.5098 no .
H2SB C3 3.4021 no 24_656
H2SB C17 3.3657 no .
H2SB C18 2.5152 no .
H2SB C19 2.7438 no .
H2SB H3 3.2663 no 24_656
H2SB H18 2.4699 no .
H2SB H19 2.8126 no .
H3SA Cl3 3.3852 no .
H3SA H16 3.4476 no 20_656
H3SA H17 3.3746 no 20_656
H3SB Cl3 2.8010 no .
H3SB Cl4 2.5778 no .
H3SB C7 3.3300 no 24_656
H3SB H7A 3.2114 no 24_656
H3SB H7B 2.5692 no 24_656
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
N1 H1N Cl1 24_656 3.192(10) 0.930 2.410 141.8 no
N3 H3N O1W . 2.87(3) 0.930 1.956 168.8 no
N4 H4N Cl2 . 3.174(12) 0.930 2.347 147.8 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_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.1(5) no . . .
Cl1 Pd1 N1 C14 68.7(5) no . . .
Cl2 Pd1 N2 C6 166.5(6) no . . .
Cl2 Pd1 N2 C7 -63.7(6) no . . .
N1 Pd1 N2 C6 -11.7(6) no . . .
N1 Pd1 N2 C7 118.1(6) no . . .
N2 Pd1 N1 C1 17.0(6) no . . .
N2 Pd1 N1 C14 -109.1(6) no . . .
Cl3 Pd2 N3 C15 -163.1(7) no . . .
Cl3 Pd2 N3 C28 73.9(7) no . . .
Cl4 Pd2 N4 C20 165.8(6) no . . .
Cl4 Pd2 N4 C21 -65.4(7) no . . .
N3 Pd2 N4 C20 -12.5(7) no . . .
N3 Pd2 N4 C21 116.3(8) no . . .
N4 Pd2 N3 C15 15.8(7) no . . .
N4 Pd2 N3 C28 -107.2(7) no . . .
Pd1 N1 C1 C2 162.0(8) no . . .
Pd1 N1 C1 C6 -20.7(12) no . . .
Pd1 N1 C14 C13 179.1(6) no . . 5_556
C1 N1 C14 C13 56.5(11) no . . 5_556
C14 N1 C1 C2 -75.0(12) no . . .
C14 N1 C1 C6 102.3(11) no . . .
Pd1 N2 C6 C1 3.6(12) no . . .
Pd1 N2 C6 C5 -170.0(8) no . . .
Pd1 N2 C7 C8 -51.7(11) no . . .
C6 N2 C7 C8 75.5(13) no . . .
C7 N2 C6 C1 -125.6(11) no . . .
C7 N2 C6 C5 60.8(14) no . . .
Pd2 N3 C15 C16 157.1(9) no . . .
Pd2 N3 C15 C20 -16.5(14) no . . .
Pd2 N3 C28 C27 176.1(8) no . . .
C15 N3 C28 C27 54.4(16) no . . .
C28 N3 C15 C16 -81.9(15) no . . .
C28 N3 C15 C20 104.5(13) no . . .
Pd2 N4 C20 C15 7.0(16) no . . .
Pd2 N4 C20 C19 -170.9(11) no . . .
Pd2 N4 C21 C22 -50.8(13) no . . 3_555
C20 N4 C21 C22 76.7(13) no . . 3_555
C21 N4 C20 C15 -124.8(14) no . . .
C21 N4 C20 C19 57.3(17) no . . .
N1 C1 C2 C3 179.1(10) no . . .
N1 C1 C6 N2 11.5(16) no . . .
N1 C1 C6 C5 -174.8(9) no . . .
C2 C1 C6 N2 -171.1(10) no . . .
C2 C1 C6 C5 2.6(18) no . . .
C6 C1 C2 C3 1.9(17) no . . .
C1 C2 C3 C4 -5(3) no . . .
C2 C3 C4 C5 3(3) no . . .
C3 C4 C5 C6 2(3) no . . .
C4 C5 C6 N2 168.9(12) no . . .
C4 C5 C6 C1 -4(2) no . . .
N2 C7 C8 C9 92.9(13) no . . .
N2 C7 C8 C10 -90.8(12) no . . .
C7 C8 C9 C11 175.3(10) no . . .
C7 C8 C10 C12 -177.9(11) no . . .
C9 C8 C10 C12 -1.7(19) no . . .
C10 C8 C9 C11 -0.9(18) no . . .
C8 C9 C11 C13 1.0(18) no . . .
C8 C10 C12 C13 4.1(19) no . . .
C9 C11 C13 C12 1.3(17) no . . .
C9 C11 C13 C14 -177.3(10) no . . 8_645
C10 C12 C13 C11 -4.0(18) no . . .
C10 C12 C13 C14 174.6(11) no . . 8_645
C11 C13 C14 N1 86.2(13) no . 8_645 8_645
C12 C13 C14 N1 -92.4(13) no . 8_645 8_645
N3 C15 C16 C17 -178.9(13) no . . .
N3 C15 C20 N4 6(2) no . . .
N3 C15 C20 C19 -175.8(12) no . . .
C16 C15 C20 N4 -167.5(13) no . . .
C16 C15 C20 C19 10(3) no . . .
C20 C15 C16 C17 -5(3) no . . .
C15 C16 C17 C18 -3(3) no . . .
C16 C17 C18 C19 6(3) no . . .
C17 C18 C19 C20 -1(3) no . . .
C18 C19 C20 N4 171.0(15) no . . .
C18 C19 C20 C15 -7(3) no . . .
N4 C21 C22 C23 85.7(14) no . 3_555 3_555
N4 C21 C22 C24 -88.0(16) no . 3_555 3_555
C21 C22 C23 C25 -177.7(12) no 2_555 . .
C21 C22 C24 C26 175.6(12) no 2_555 . .
C23 C22 C24 C26 2(2) no . . .
C24 C22 C23 C25 -4(2) no . . .
C22 C23 C25 C27 0(2) no . . .
C22 C24 C26 C27 3.0(19) no . . .
C23 C25 C27 C26 5(2) no . . .
C23 C25 C27 C28 -176.9(12) no . . .
C24 C26 C27 C25 -6.6(18) no . . .
C24 C26 C27 C28 175.4(10) no . . .
C25 C27 C28 N3 88.9(15) no . . .
C26 C27 C28 N3 -93.1(15) no . . .
