#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:44:58 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177718 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/22/1542261.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_1542261
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), 4.49(C H2 Cl2), 5.10(H2 O)'
_chemical_formula_sum            'C88.49 H103.18 Cl20.98 N12 O5.1 Pd6'
_chemical_formula_weight         2798.73
_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                   31.4043(6)
_cell_length_b                   31.4043(6)
_cell_length_c                   31.4043(6)
_cell_measurement_reflns_used    79059
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     30971.9(10)
_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 0.954
_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       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            129995
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11132.64
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.820
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5598 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.41(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     398
_refine_ls_number_reflns         11841
_refine_ls_number_restraints     26
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                9336
_reflns_number_total             11841
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc04570c2.cif
_cod_data_source_block           rac-MMF-2-seed
_cod_depositor_comments
'Adding full bibliography for 1542253--1542262.cif.'
_cod_original_cell_volume        30971.8(10)
_cod_original_formula_sum        'C88.49 H103.18 Cl20.98 N12 O5.10 Pd6'
_cod_database_code               1542261
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 0.73442(3) 0.53862(3) 0.28310(3) 0.0480(2) Uani 1.0 24 d .
Cl1 Cl 0.79430(10) 0.50634(10) 0.31124(10) 0.0581(7) Uani 1.0 24 d .
Cl2 Cl 0.68826(11) 0.49841(10) 0.32347(10) 0.0626(8) Uani 1.0 24 d .
N1 N 0.7712(3) 0.5749(4) 0.2445(3) 0.046(3) Uani 1.0 24 d .
N2 N 0.6857(3) 0.5725(3) 0.2570(3) 0.048(3) Uani 1.0 24 d .
C1 C 0.7011(4) 0.5967(4) 0.2194(4) 0.049(3) Uani 1.0 24 d .
C2 C 0.6744(5) 0.6167(5) 0.1916(6) 0.067(4) Uani 1.0 24 d .
C3 C 0.6914(6) 0.6327(6) 0.1529(7) 0.084(5) Uani 1.0 24 d .
C4 C 0.7302(8) 0.6279(5) 0.1470(6) 0.086(6) Uani 1.0 24 d .
C5 C 0.7599(6) 0.6108(5) 0.1739(5) 0.064(4) Uani 1.0 24 d .
C6 C 0.7437(5) 0.5937(4) 0.2120(4) 0.049(3) Uani 1.0 24 d .
C7 C 0.7956(4) 0.6058(4) 0.2710(4) 0.046(3) Uani 1.0 24 d .
C8 C 0.8232(4) 0.6358(4) 0.2439(4) 0.049(3) Uani 1.0 24 d .
C9 C 0.8650(4) 0.6217(5) 0.2337(5) 0.056(3) Uani 1.0 24 d .
C10 C 0.8079(4) 0.6759(4) 0.2280(4) 0.047(3) Uani 1.0 24 d .
C11 C 0.8885(4) 0.6479(4) 0.2060(4) 0.049(3) Uani 1.0 24 d .
C12 C 0.8317(4) 0.7000(4) 0.2027(5) 0.054(3) Uani 1.0 24 d .
C13 C 0.8727(4) 0.6853(4) 0.1907(4) 0.052(3) Uani 1.0 24 d .
C14 C 0.6597(5) 0.5985(5) 0.2904(6) 0.070(4) Uani 1.0 24 d .
H1N H 0.7906 0.5571 0.2309 0.0554 Uiso 1.0 24 calc R
H2 H 0.6450 0.6199 0.1979 0.0801 Uiso 1.0 24 calc R
H2N H 0.6669 0.5523 0.2463 0.0580 Uiso 1.0 24 calc R
H3 H 0.6739 0.6465 0.1324 0.1013 Uiso 1.0 24 calc R
H4 H 0.7406 0.6373 0.1202 0.1033 Uiso 1.0 24 calc R
H5 H 0.7894 0.6105 0.1673 0.0770 Uiso 1.0 24 calc R
H7A H 0.8141 0.5899 0.2909 0.0557 Uiso 1.0 24 calc R
H7B H 0.7754 0.6229 0.2881 0.0557 Uiso 1.0 24 calc R
H9 H 0.8764 0.5960 0.2450 0.0677 Uiso 1.0 24 calc R
H10 H 0.7802 0.6854 0.2357 0.0565 Uiso 1.0 24 calc R
H11 H 0.9163 0.6392 0.1976 0.0583 Uiso 1.0 24 calc R
H12 H 0.8215 0.7267 0.1927 0.0643 Uiso 1.0 24 calc R
H14A H 0.6378 0.6159 0.2759 0.0837 Uiso 1.0 24 calc R
H14B H 0.6452 0.5789 0.3105 0.0837 Uiso 1.0 24 calc R
Pd2 Pd 0.56551(4) 0.41415(4) 0.32720(4) 0.0661(3) Uani 1.0 24 d .
Cl3 Cl 0.5275(3) 0.35729(18) 0.30306(16) 0.119(3) Uani 1.0 24 d .
Cl4 Cl 0.57450(13) 0.44136(14) 0.25949(11) 0.0777(12) Uani 1.0 24 d .
N3 N 0.5991(4) 0.4625(5) 0.3540(4) 0.064(3) Uani 1.0 24 d .
N4 N 0.5605(4) 0.3936(5) 0.3856(4) 0.074(4) Uani 1.0 24 d .
C15 C 0.6109(5) 0.4509(7) 0.3975(5) 0.079(6) Uani 1.0 24 d .
C16 C 0.6384(6) 0.4741(9) 0.4187(6) 0.095(7) Uani 1.0 24 d .
C17 C 0.6546(5) 0.4596(9) 0.4607(6) 0.095(7) Uani 1.0 24 d .
C18 C 0.6390(5) 0.4210(7) 0.4754(5) 0.082(6) Uani 1.0 24 d .
C19 C 0.6084(5) 0.3983(6) 0.4523(4) 0.069(4) Uani 1.0 24 d .
C20 C 0.5938(4) 0.4161(4) 0.4130(4) 0.055(3) Uani 1.0 24 d .
C21 C 0.5163(5) 0.4019(6) 0.4042(4) 0.071(5) Uani 1.0 24 d .
C22 C 0.5111(4) 0.3890(5) 0.4506(4) 0.057(4) Uani 1.0 24 d .
C23 C 0.5017(5) 0.3480(5) 0.4620(5) 0.071(4) Uani 1.0 24 d .
C24 C 0.5173(4) 0.4196(5) 0.4839(5) 0.059(3) Uani 1.0 24 d .
C25 C 0.5001(6) 0.3337(4) 0.5030(5) 0.067(4) Uani 1.0 24 d .
C26 C 0.5171(5) 0.4048(5) 0.5250(4) 0.060(4) Uani 1.0 24 d .
C27 C 0.5090(5) 0.3636(4) 0.5353(4) 0.060(4) Uani 1.0 24 d .
C28 C 0.5813(5) 0.5081(6) 0.3491(5) 0.065(4) Uani 1.0 24 d .
H3N H 0.6247 0.4628 0.3392 0.0767 Uiso 1.0 24 calc R
H4N H 0.5657 0.3644 0.3861 0.0889 Uiso 1.0 24 calc R
H16 H 0.6481 0.5003 0.4071 0.1143 Uiso 1.0 24 calc R
H17 H 0.6745 0.4759 0.4767 0.1139 Uiso 1.0 24 calc R
H18 H 0.6493 0.4098 0.5015 0.0983 Uiso 1.0 24 calc R
H19 H 0.5977 0.3719 0.4624 0.0833 Uiso 1.0 24 calc R
H21A H 0.5100 0.4327 0.4016 0.0851 Uiso 1.0 24 calc R
H21B H 0.4950 0.3864 0.3869 0.0851 Uiso 1.0 24 calc R
H23 H 0.4959 0.3282 0.4399 0.0855 Uiso 1.0 24 calc R
H24 H 0.5214 0.4489 0.4778 0.0706 Uiso 1.0 24 calc R
H25 H 0.4933 0.3050 0.5094 0.0808 Uiso 1.0 24 calc R
H26 H 0.5228 0.4244 0.5473 0.0717 Uiso 1.0 24 calc R
H28A H 0.5984 0.5282 0.3665 0.0784 Uiso 1.0 24 calc R
H28B H 0.5832 0.5172 0.3190 0.0784 Uiso 1.0 24 calc R
Cl1S Cl 0.5647(5) 0.7526(5) 0.5242(4) 0.112(5) Uiso 0.56(3) 24 d .
Cl1T Cl 0.5697(9) 0.7024(9) 0.4467(8) 0.208(11) Uiso 0.56(3) 24 d .
Cl2S Cl 0.5648(11) 0.7368(14) 0.5225(6) 0.209(15) Uiso 0.44(3) 24 d .
Cl2T Cl 0.5506(5) 0.7305(6) 0.4324(5) 0.122(7) Uiso 0.44(3) 24 d .
C1S C 0.540(3) 0.712(3) 0.494(2) 1.0(5) Uiso 0.56(3) 24 d .
C2S C 0.5891(6) 0.7428(9) 0.4720(6) 0.048(7) Uiso 0.44(3) 24 d .
Cl3T Cl 0.5870(7) 0.6933(7) 0.2960(7) 0.174(8) Uiso 0.496(18) 24 d .
Cl3S Cl 0.5720(4) 0.6299(4) 0.3523(4) 0.109(5) Uiso 0.496(18) 24 d .
C3S C 0.5495(11) 0.6520(11) 0.3054(10) 0.093(11) Uiso 0.496(18) 24 d .
O1W O 0.5885(7) 0.3071(7) 0.3975(6) 0.117(9) Uiso 0.87(6) 24 d .
O4W O 0.4021(6) 0.4021(6) 0.4021(6) 0.061(14) Uiso 0.49(8) 8 d .
O2W O 0.858(2) 0.616(3) 0.382(3) 0.16(3) Uiso 0.3333 24 d .
O3W O 0.7166(12) 0.7412(12) 0.1971(11) 0.083(9) Uiso 0.3333 24 d .
H1SA H 0.5381 0.6852 0.5109 1.1487 Uiso 0.56(3) 24 calc R
H1SB H 0.5104 0.7204 0.4864 1.1487 Uiso 0.56(3) 24 calc R
H2SA H 0.6138 0.7234 0.4695 0.0573 Uiso 0.44(3) 24 calc R
H2SB H 0.5993 0.7724 0.4684 0.0573 Uiso 0.44(3) 24 calc R
H3SA H 0.5206 0.6634 0.3105 0.1115 Uiso 0.496(18) 24 calc R
H3SB H 0.5487 0.6312 0.2818 0.1115 Uiso 0.496(18) 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 93.51(12) yes . .
Cl1 Pd1 N1 90.7(3) yes . .
Cl1 Pd1 N2 173.9(3) yes . .
Cl2 Pd1 N1 175.5(3) yes . .
Cl2 Pd1 N2 92.0(3) yes . .
N1 Pd1 N2 83.9(4) yes . .
Pd1 N1 C6 108.0(7) yes . .
Pd1 N1 C7 109.0(7) yes . .
C6 N1 C7 115.4(10) yes . .
Pd1 N2 C1 110.1(7) yes . .
Pd1 N2 C14 113.3(8) yes . .
C1 N2 C14 116.0(10) yes . .
N2 C1 C2 123.1(12) yes . .
N2 C1 C6 114.9(10) yes . .
C2 C1 C6 121.7(12) yes . .
C1 C2 C3 118.7(14) yes . .
C2 C3 C4 117.0(19) yes . .
C3 C4 C5 129(2) yes . .
C4 C5 C6 115.4(16) yes . .
N1 C6 C1 119.3(10) yes . .
N1 C6 C5 122.3(12) yes . .
C1 C6 C5 118.3(12) yes . .
N1 C7 C8 112.3(9) yes . .
C7 C8 C9 117.0(11) yes . .
C7 C8 C10 122.7(10) yes . .
C9 C8 C10 120.3(11) yes . .
C8 C9 C11 116.2(12) yes . .
C8 C10 C12 121.2(11) yes . .
C9 C11 C13 121.9(12) yes . .
C10 C12 C13 118.9(11) yes . .
C11 C13 C12 121.4(12) yes . .
C11 C13 C14 115.8(12) yes . 11_664
C12 C13 C14 122.8(12) yes . 11_664
N2 C14 C13 108.1(10) yes . 6_566
Cl3 Pd2 Cl4 92.73(18) yes . .
Cl3 Pd2 N3 174.9(4) yes . .
Cl3 Pd2 N4 90.6(5) yes . .
Cl4 Pd2 N3 92.4(4) yes . .
Cl4 Pd2 N4 176.6(5) yes . .
N3 Pd2 N4 84.3(6) yes . .
Pd2 N3 C15 109.4(11) yes . .
Pd2 N3 C28 117.7(8) yes . .
C15 N3 C28 114.6(13) yes . .
Pd2 N4 C20 108.6(9) yes . .
Pd2 N4 C21 112.0(9) yes . .
C20 N4 C21 109.2(11) yes . .
N3 C15 C16 120.1(18) yes . .
N3 C15 C20 116.9(14) yes . .
C16 C15 C20 122.9(17) yes . .
C15 C16 C17 120(2) yes . .
C16 C17 C18 116.3(18) yes . .
C17 C18 C19 121.0(15) yes . .
C18 C19 C20 118.0(16) yes . .
N4 C20 C15 117.2(12) yes . .
N4 C20 C19 121.6(13) yes . .
C15 C20 C19 121.0(13) yes . .
N4 C21 C22 114.7(12) yes . .
C21 C22 C23 121.7(13) yes . .
C21 C22 C24 120.4(13) yes . .
C23 C22 C24 117.9(13) yes . .
C22 C23 C25 124.3(14) yes . .
C22 C24 C26 117.4(13) yes . .
C23 C25 C27 117.0(13) yes . .
C24 C26 C27 123.2(13) yes . .
C25 C27 C26 119.9(12) yes . .
C25 C27 C28 118.9(12) yes . 2_555
C26 C27 C28 121.2(12) yes . 2_555
N3 C28 C27 109.3(12) yes . 3_555
Cl1S C1S Cl1T 109(4) yes . .
Cl2S C2S Cl2T 108.1(15) yes . .
Cl3T C3S Cl3S 99.2(18) yes . .
O2W O2W O2W 60(7) yes 6_566 11_664
Pd1 N1 H1N 108.060 no . .
C6 N1 H1N 108.073 no . .
C7 N1 H1N 108.071 no . .
Pd1 N2 H2N 105.478 no . .
C1 N2 H2N 105.485 no . .
C14 N2 H2N 105.472 no . .
C1 C2 H2 120.643 no . .
C3 C2 H2 120.656 no . .
C2 C3 H3 121.544 no . .
C4 C3 H3 121.502 no . .
C3 C4 H4 115.641 no . .
C5 C4 H4 115.637 no . .
C4 C5 H5 122.327 no . .
C6 C5 H5 122.312 no . .
N1 C7 H7A 109.151 no . .
N1 C7 H7B 109.131 no . .
C8 C7 H7A 109.150 no . .
C8 C7 H7B 109.135 no . .
H7A C7 H7B 107.846 no . .
C8 C9 H9 121.894 no . .
C11 C9 H9 121.905 no . .
C8 C10 H10 119.431 no . .
C12 C10 H10 119.396 no . .
C9 C11 H11 119.052 no . .
C13 C11 H11 119.029 no . .
C10 C12 H12 120.528 no . .
C13 C12 H12 120.554 no . .
N2 C14 H14A 110.074 no . .
N2 C14 H14B 110.097 no . .
C13 C14 H14A 110.091 no 6_566 .
C13 C14 H14B 110.084 no 6_566 .
H14A C14 H14B 108.413 no . .
Pd2 N3 H3N 104.547 no . .
C15 N3 H3N 104.585 no . .
C28 N3 H3N 104.575 no . .
Pd2 N4 H4N 108.991 no . .
C20 N4 H4N 108.978 no . .
C21 N4 H4N 108.998 no . .
C15 C16 H16 119.818 no . .
C17 C16 H16 119.823 no . .
C16 C17 H17 121.864 no . .
C18 C17 H17 121.840 no . .
C17 C18 H18 119.477 no . .
C19 C18 H18 119.513 no . .
C18 C19 H19 121.014 no . .
C20 C19 H19 121.008 no . .
N4 C21 H21A 108.597 no . .
N4 C21 H21B 108.594 no . .
C22 C21 H21A 108.586 no . .
C22 C21 H21B 108.591 no . .
H21A C21 H21B 107.565 no . .
C22 C23 H23 117.871 no . .
C25 C23 H23 117.852 no . .
C22 C24 H24 121.286 no . .
C26 C24 H24 121.287 no . .
C23 C25 H25 121.499 no . .
C27 C25 H25 121.478 no . .
C24 C26 H26 118.390 no . .
C27 C26 H26 118.392 no . .
N3 C28 H28A 109.820 no . .
N3 C28 H28B 109.813 no . .
C27 C28 H28A 109.829 no 3_555 .
C27 C28 H28B 109.804 no 3_555 .
H28A C28 H28B 108.245 no . .
Cl1S C1S H1SA 109.803 no . .
Cl1S C1S H1SB 109.785 no . .
Cl1T C1S H1SA 109.802 no . .
Cl1T C1S H1SB 109.809 no . .
H1SA C1S H1SB 108.260 no . .
Cl2S C2S H2SA 110.072 no . .
Cl2S C2S H2SB 110.073 no . .
Cl2T C2S H2SA 110.085 no . .
Cl2T C2S H2SB 110.097 no . .
H2SA C2S H2SB 108.421 no . .
Cl3T C3S H3SA 111.917 no . .
Cl3T C3S H3SB 111.930 no . .
Cl3S C3S H3SA 111.930 no . .
Cl3S C3S H3SB 111.933 no . .
H3SA C3S H3SB 109.619 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 2.312(4) yes .
Pd1 Cl2 2.303(4) yes .
Pd1 N1 2.025(9) yes .
Pd1 N2 2.035(10) yes .
N1 C6 1.460(15) yes .
N1 C7 1.490(15) yes .
N2 C1 1.484(15) yes .
N2 C14 1.560(18) yes .
C1 C2 1.37(2) yes .
C1 C6 1.362(19) yes .
C2 C3 1.42(3) yes .
C3 C4 1.24(3) yes .
C4 C5 1.37(3) yes .
C5 C6 1.406(19) yes .
C7 C8 1.537(17) yes .
C8 C9 1.422(17) yes .
C8 C10 1.438(17) yes .
C9 C11 1.408(18) yes .
C10 C12 1.330(18) yes .
C11 C13 1.363(17) yes .
C12 C13 1.417(18) yes .
C13 C14 1.533(19) yes 11_664
Pd2 Cl3 2.278(7) yes .
Pd2 Cl4 2.309(4) yes .
Pd2 N3 2.031(13) yes .
Pd2 N4 1.953(13) yes .
N3 C15 1.46(2) yes .
N3 C28 1.55(2) yes .
N4 C20 1.527(18) yes .
N4 C21 1.527(19) yes .
C15 C16 1.31(3) yes .
C15 C20 1.31(3) yes .
C16 C17 1.49(3) yes .
C17 C18 1.39(4) yes .
C18 C19 1.40(3) yes .
C19 C20 1.430(19) yes .
C21 C22 1.521(19) yes .
C22 C23 1.37(2) yes .
C22 C24 1.434(19) yes .
C23 C25 1.36(2) yes .
C24 C26 1.370(19) yes .
C25 C27 1.412(19) yes .
C26 C27 1.36(2) yes .
C27 C28 1.515(19) yes 2_555
Cl1S C1S 1.78(8) yes .
Cl1T C1S 1.78(7) yes .
Cl2S C2S 1.77(3) yes .
Cl2T C2S 1.78(3) yes .
Cl3T C3S 1.78(4) yes .
Cl3S C3S 1.77(4) yes .
O2W O2W 1.14(11) yes 6_566
O2W O2W 1.14(11) yes 11_664
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 .
C3S H3SA 0.990 no .
C3S H3SB 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 3.276(12) no 6_566
Pd1 C13 3.260(12) no 6_566
Cl1 C7 3.370(13) no .
Cl2 C14 3.428(16) no .
N1 C9 3.309(16) no .
N1 C10 3.415(16) no .
N2 C11 3.289(15) no 6_566
N2 C12 3.338(16) no 6_566
C1 C4 2.64(3) no .
C1 C7 3.392(17) no .
C1 C12 3.384(17) no 6_566
C1 C13 3.161(17) no 6_566
C2 C5 2.75(3) no .
C2 C14 3.19(3) no .
C3 C6 2.77(3) no .
C5 C7 3.250(19) no .
C5 C8 3.06(2) no .
C5 C10 3.055(19) no .
C6 C8 2.995(17) no .
C6 C10 3.312(17) no .
C8 C13 2.760(17) no .
C9 C12 2.846(19) no .
C10 C11 2.770(17) no .
Pd2 C25 3.344(17) no 3_555
Pd2 C27 3.328(16) no 3_555
Cl3 C21 3.489(15) no .
Cl4 C28 3.516(16) no .
N3 C21 3.586(19) no .
N3 C25 3.304(18) no 3_555
N3 C26 3.302(18) no 3_555
N4 C23 3.35(2) no .
N4 C24 3.468(18) no .
C15 C18 2.77(3) no .
C15 C21 3.35(3) no .
C15 C26 3.41(3) no 3_555
C15 C27 3.18(3) no 3_555
C16 C19 2.77(3) no .
C16 C28 3.02(3) no .
C17 C20 2.78(3) no .
C19 C21 3.27(2) no .
C19 C22 3.07(2) no .
C19 C24 3.10(2) no .
C20 C22 2.979(18) no .
C20 C24 3.280(18) no .
C20 C28 3.54(2) no .
C22 C27 2.779(18) no .
C23 C26 2.71(2) no .
C24 C25 2.81(2) no .
Pd1 Pd1 3.1947(14) no 16_565
Cl1 N1 3.178(11) no 16_565
Cl1 C6 3.596(12) no 16_565
Cl1 C2S 3.51(2) no 19_656
Cl2 N2 3.370(10) no 16_565
Cl2 C1 3.301(12) no 16_565
Cl2 C6 3.557(12) no 16_565
Cl2 N3 3.167(12) no .
Cl2 C16 3.46(2) no .
Cl2 C28 3.467(15) no .
Cl2 C2S 3.59(3) no 19_656
N1 Cl1 3.178(11) no 16_565
N2 Cl2 3.370(10) no 16_565
N2 Cl4 3.558(10) no 16_565
C1 Cl2 3.301(12) no 16_565
C6 Cl1 3.596(12) no 16_565
C6 Cl2 3.557(12) no 16_565
C14 Cl4 3.344(15) no 16_565
C14 Cl3S 3.51(2) no .
Cl3 C3S 3.49(4) no 16_565
Cl4 N2 3.558(10) no 16_565
Cl4 C14 3.344(15) no 16_565
N3 Cl2 3.167(12) no .
N4 O1W 2.88(3) no .
C16 Cl2 3.46(2) no .
C17 C1S 3.25(8) no 2_555
C19 O1W 3.40(3) no .
C20 O1W 3.46(3) no .
C21 O4W 3.59(3) no .
C28 Cl2 3.467(15) no .
Cl1S C1S 3.60(7) no 22_665
Cl2T Cl2T 3.41(3) no 22_665
C1S C17 3.25(8) no 3_555
C1S Cl1S 3.60(7) no 22_665
C1S C1S 3.47(11) no 22_665
C2S Cl1 3.51(2) no 21_665
C2S Cl2 3.59(3) no 21_665
Cl3S C14 3.51(2) no .
C3S Cl3 3.49(4) no 16_565
O1W N4 2.88(3) no .
O1W C19 3.40(3) no .
O1W C20 3.46(3) no .
O4W C21 3.59(3) no .
O4W C21 3.59(3) no 2_555
O4W C21 3.59(3) no 3_555
O3W O3W 2.42(6) no 6_566
O3W O3W 2.42(6) no 11_664
Pd1 H7A 2.9863 no .
Pd1 H7B 2.9484 no .
Pd1 H11 3.0477 no 6_566
Pd1 H14B 3.1917 no .
Cl1 H1N 2.9867 no .
Cl1 H7A 2.7716 no .
Cl2 H2N 3.0313 no .
Cl2 H11 2.9377 no 6_566
Cl2 H14B 2.8955 no .
N1 H2N 3.3508 no .
N1 H5 2.7285 no .
N1 H9 3.3693 no .
N1 H10 3.4919 no .
N2 H1N 3.4272 no .
N2 H2 2.7015 no .
N2 H7B 3.3746 no .
N2 H11 3.2982 no 6_566
N2 H12 3.3740 no 6_566
C1 H1N 3.0934 no .
C1 H3 3.2639 no .
C1 H4 3.5884 no .
C1 H5 3.2493 no .
C1 H7B 3.2820 no .
C1 H12 3.0872 no 6_566
C1 H14A 2.7321 no .
C1 H14B 3.4007 no .
C2 H2N 2.6654 no .
C2 H4 3.1248 no .
C2 H12 3.2683 no 6_566
C2 H14A 2.8885 no .
C3 H5 3.1893 no .
C4 H2 3.1271 no .
C5 H1N 2.6398 no .
C5 H3 3.2023 no .
C5 H10 3.1076 no .
C6 H2 3.2384 no .
C6 H2N 2.9440 no .
C6 H4 3.1933 no .
C6 H7A 3.3225 no .
C6 H7B 2.7443 no .
C6 H10 3.1856 no .
C7 H5 3.2632 no .
C7 H9 2.6826 no .
C7 H10 2.7759 no .
C8 H1N 2.7053 no .
C8 H5 2.7439 no .
C8 H7B 3.0929 no 11_664
C8 H11 3.2669 no .
C8 H12 3.2767 no .
C9 H1N 3.0950 no .
C9 H5 3.1774 no .
C9 H7A 2.6035 no .
C9 H7B 3.2911 no .
C9 H7B 3.1465 no 11_664
C9 H10 3.3315 no .
C10 H5 2.8612 no .
C10 H7A 3.3527 no .
C10 H7B 2.7141 no .
C10 H7B 2.8671 no 11_664
C10 H9 3.3481 no .
C10 H10 3.2305 no 11_664
C11 H5 3.5412 no .
C11 H7B 2.9894 no 11_664
C11 H12 3.2763 no .
C11 H14A 3.2135 no 11_664
C11 H14B 2.5294 no 11_664
C12 H5 3.3025 no .
C12 H7B 2.7177 no 11_664
C12 H10 3.2082 no 11_664
C12 H11 3.2748 no .
C12 H14A 2.7238 no 11_664
C12 H14B 3.3520 no 11_664
C13 H2N 3.2750 no 11_664
C13 H5 3.5908 no .
C13 H7B 2.7915 no 11_664
C13 H9 3.2823 no .
C13 H10 3.2297 no .
C14 H2 3.0179 no .
C14 H11 2.5519 no 6_566
C14 H12 2.7708 no 6_566
H1N H5 2.6065 no .
H1N H7A 2.2720 no .
H1N H7B 2.7792 no .
H1N H9 2.9913 no .
H2 H2N 2.6993 no .
H2 H3 2.4011 no .
H2 H12 3.3513 no 6_566
H2 H14A 2.4631 no .
H2N H14A 2.3850 no .
H2N H14B 2.2849 no .
H3 H4 2.1488 no .
H4 H5 2.2911 no .
H5 H10 3.1984 no .
H7A H9 2.4380 no .
H7B H9 3.5497 no .
H7B H10 2.5629 no .
H7B H10 3.3915 no 6_566
H7B H11 3.5640 no 6_566
H7B H12 3.1626 no 6_566
H9 H11 2.3718 no .
H10 H10 3.0433 no 6_566
H10 H10 3.0433 no 11_664
H10 H12 2.2788 no .
H10 H12 2.9981 no 6_566
H11 H14A 3.4135 no 11_664
H11 H14B 2.2869 no 11_664
H12 H14A 2.6157 no 11_664
Pd2 H21A 2.9723 no .
Pd2 H21B 3.0294 no .
Pd2 H25 3.1244 no 3_555
Pd2 H28B 3.2920 no .
Cl3 H4N 2.8796 no .
Cl3 H21B 2.9679 no .
Cl4 H3N 3.0337 no .
Cl4 H25 2.9792 no 3_555
Cl4 H28B 3.0374 no .
N3 H4N 3.4054 no .
N3 H16 2.5596 no .
N3 H21A 3.3073 no .
N3 H25 3.3512 no 3_555
N3 H26 3.3356 no 3_555
N4 H3N 3.3070 no .
N4 H19 2.7630 no .
N4 H23 3.3520 no .
N4 H24 3.5909 no .
C15 H4N 3.0830 no .
C15 H17 3.2850 no .
C15 H19 3.2371 no .
C15 H21A 3.2218 no .
C15 H26 3.1321 no 3_555
C15 H28A 2.6446 no .
C15 H28B 3.3420 no .
C16 H3N 2.5575 no .
C16 H18 3.3119 no .
C16 H26 3.2498 no 3_555
C16 H28A 2.6740 no .
C17 H19 3.2827 no .
C18 H16 3.2993 no .
C19 H4N 2.6923 no .
C19 H17 3.2891 no .
C19 H24 3.2614 no .
C20 H3N 2.9105 no .
C20 H16 3.1510 no .
C20 H18 3.2874 no .
C20 H21A 2.7080 no .
C20 H21B 3.3412 no .
C20 H24 3.2214 no .
C21 H19 3.2799 no .
C21 H23 2.6529 no .
C21 H24 2.7456 no .
C22 H4N 2.7651 no .
C22 H19 2.7974 no .
C22 H21A 3.1133 no 2_555
C22 H25 3.2691 no .
C22 H26 3.2562 no .
C23 H4N 3.1612 no .
C23 H19 3.1072 no .
C23 H21A 3.2777 no .
C23 H21A 3.1299 no 2_555
C23 H21B 2.6545 no .
C23 H24 3.2669 no .
C24 H19 3.0123 no .
C24 H21A 2.6286 no .
C24 H21A 2.8358 no 2_555
C24 H21B 3.2940 no .
C24 H23 3.2566 no .
C24 H24 3.0555 no 2_555
C25 H19 3.5289 no .
C25 H21A 3.0102 no 2_555
C25 H26 3.2489 no .
C25 H28A 3.2888 no 2_555
C25 H28B 2.6170 no 2_555
C26 H19 3.3684 no .
C26 H21A 2.6921 no 2_555
C26 H24 3.1367 no 2_555
C26 H25 3.2595 no .
C26 H28A 2.6246 no 2_555
C26 H28B 3.2576 no 2_555
C27 H3N 3.2519 no 2_555
C27 H21A 2.7907 no 2_555
C27 H23 3.2245 no .
C27 H24 3.2538 no .
C28 H16 2.7864 no .
C28 H25 2.6892 no 3_555
C28 H26 2.6352 no 3_555
H3N H16 2.5431 no .
H3N H28A 2.3722 no .
H3N H28B 2.2397 no .
H4N H19 2.6078 no .
H4N H21A 2.8110 no .
H4N H21B 2.3248 no .
H4N H23 2.9943 no .
H16 H17 2.4606 no .
H16 H26 3.2872 no 3_555
H16 H28A 2.1962 no .
H16 H28B 3.4770 no .
H17 H18 2.3541 no .
H18 H19 2.3565 no .
H19 H23 3.5511 no .
H19 H24 3.4381 no .
H21A H23 3.5250 no .
H21A H24 2.4722 no .
H21A H24 3.3151 no 3_555
H21A H25 3.5799 no 3_555
H21A H26 3.1460 no 3_555
H21B H23 2.4709 no .
H21B H24 3.5608 no .
H23 H25 2.3040 no .
H24 H24 2.8074 no 2_555
H24 H24 2.8074 no 3_555
H24 H26 2.3162 no .
H24 H26 2.9768 no 3_555
H25 H28A 3.5677 no 2_555
H25 H28B 2.4726 no 2_555
H26 H28A 2.4315 no 2_555
H26 H28B 3.5023 no 2_555
Pd1 H1N 3.5127 no 16_565
Cl1 H1N 2.3946 no 16_565
Cl1 H2SA 2.6804 no 19_656
Cl2 H2N 2.7908 no 16_565
Cl2 H3N 2.3390 no .
Cl2 H16 2.9136 no .
Cl2 H28A 3.2651 no .
Cl2 H28B 3.3557 no .
Cl2 H2SA 3.5213 no 19_656
Cl2 H2SB 2.8803 no 19_656
C1 H3N 3.5541 no 16_565
C2 H3N 3.0995 no 16_565
C4 H2SA 3.5447 no 11_664
C4 H2SB 3.3742 no 11_664
C5 H2SA 3.1929 no 11_664
C5 H2SB 3.5639 no 11_664
H1N Pd1 3.5127 no 16_565
H1N Cl1 2.3946 no 16_565
H2 Pd2 2.8277 no 16_565
H2 Cl4 3.2231 no 16_565
H2 N3 3.3809 no 16_565
H2 H3N 2.9181 no 16_565
H2N Cl2 2.7908 no 16_565
H2N H2N 3.2944 no 16_565
H2N Cl4 2.9145 no 16_565
H2N H3N 3.0305 no 16_565
H3 C20 3.4957 no 16_565
H3 H4N 3.4635 no 16_565
H3 O1W 3.1950 no 16_565
H4 Cl1T 3.5605 no 11_664
H4 Cl2T 3.2222 no 11_664
H4 Cl3T 3.1279 no 11_664
H4 H2SA 3.5446 no 11_664
H4 H2SB 3.4072 no 11_664
H5 Cl1T 3.5625 no 11_664
H5 H2SA 3.0482 no 11_664
H7A O2W 3.2656 no .
H7A O2W 3.1652 no 11_664
H9 Cl1S 3.2741 no 20_656
H9 Cl2S 3.3737 no 20_656
H10 O3W 2.9209 no .
H11 H16 3.3754 no 11_664
H11 H28A 3.5756 no 11_664
H11 Cl1S 3.3780 no 20_656
H12 Cl3T 3.4255 no 11_664
H12 O3W 3.3284 no .
H12 O3W 3.1889 no 11_664
H14A Cl4 2.9025 no 16_565
H14A Cl3T 2.9734 no .
H14A Cl3S 3.1959 no .
H14A C3S 3.1357 no .
H14A H3SB 2.8448 no .
H14B Cl4 3.1877 no 16_565
H14B C28 3.2309 no .
H14B H28A 2.7917 no .
H14B H28B 2.7620 no .
H14B Cl3S 3.0942 no .
H14B H3SB 3.5625 no .
Pd2 H2 2.8277 no 16_565
Cl3 H3SB 2.7704 no 16_565
Cl4 H2 3.2231 no 16_565
Cl4 H2N 2.9145 no 16_565
Cl4 H14A 2.9025 no 16_565
Cl4 H14B 3.1877 no 16_565
Cl4 H25 3.5340 no 18_565
Cl4 H28B 2.8000 no 16_565
Cl4 H3SB 2.7441 no 16_565
N3 H2 3.3809 no 16_565
C16 H2SB 2.8625 no 19_656
C17 H1SA 3.0713 no 2_555
C17 H1SB 2.7229 no 2_555
C17 H2SB 2.9810 no 19_656
C18 H1SB 3.4574 no 2_555
C20 H3 3.4957 no 16_565
C28 H14B 3.2309 no .
H3N Cl2 2.3390 no .
H3N C1 3.5541 no 16_565
H3N C2 3.0995 no 16_565
H3N H2 2.9181 no 16_565
H3N H2N 3.0305 no 16_565
H4N H3 3.4635 no 16_565
H4N O1W 1.9701 no .
H16 Cl2 2.9136 no .
H16 H11 3.3754 no 6_566
H16 Cl1S 3.3308 no 19_656
H16 C2S 3.5428 no 19_656
H16 H2SB 2.6991 no 19_656
H17 Cl1S 3.0405 no 19_656
H17 Cl1T 3.1845 no 2_555
H17 Cl2S 3.4066 no 19_656
H17 Cl2T 3.2184 no 2_555
H17 Cl2T 3.3915 no 19_656
H17 C1S 2.3686 no 2_555
H17 C2S 3.3208 no 19_656
H17 H1SA 2.2474 no 2_555
H17 H1SB 1.8197 no 2_555
H17 H1SB 3.3422 no 19_656
H17 H2SB 2.9202 no 19_656
H18 Cl1T 2.9496 no 2_555
H18 Cl2T 3.0639 no 2_555
H18 C1S 3.5006 no 2_555
H18 Cl3S 2.9206 no 2_555
H18 H1SA 3.5608 no 2_555
H18 H1SB 3.2937 no 2_555
H18 H3SA 3.2046 no 2_555
H19 O1W 2.8958 no .
H19 H3SA 3.3641 no 2_555
H21A O4W 3.5212 no .
H21B O4W 2.9983 no .
H23 O1W 3.2660 no .
H25 Cl4 3.5340 no 23_655
H25 H25 3.4802 no 22_655
H28A Cl2 3.2651 no .
H28A H11 3.5756 no 6_566
H28A H14B 2.7917 no .
H28A Cl3S 3.3300 no .
H28B Cl2 3.3557 no .
H28B H14B 2.7620 no .
H28B Cl4 2.8000 no 16_565
Cl1S H9 3.2741 no 17_566
Cl1S H11 3.3780 no 17_566
Cl1S H16 3.3308 no 21_665
Cl1S H17 3.0405 no 21_665
Cl1S H1SB 2.7741 no 22_665
Cl1T H4 3.5605 no 6_566
Cl1T H5 3.5625 no 6_566
Cl1T H17 3.1845 no 3_555
Cl1T H18 2.9496 no 3_555
Cl2S H9 3.3737 no 17_566
Cl2S H17 3.4066 no 21_665
Cl2T H4 3.2222 no 6_566
Cl2T H17 3.2184 no 3_555
Cl2T H17 3.3915 no 21_665
Cl2T H18 3.0639 no 3_555
C1S H17 2.3686 no 3_555
C1S H18 3.5006 no 3_555
C1S H1SB 2.6607 no 22_665
C2S H16 3.5428 no 21_665
C2S H17 3.3208 no 21_665
Cl3T H4 3.1279 no 6_566
Cl3T H12 3.4255 no 6_566
Cl3T H14A 2.9734 no .
Cl3S H14A 3.1959 no .
Cl3S H14B 3.0942 no .
Cl3S H18 2.9206 no 3_555
Cl3S H28A 3.3300 no .
C3S H14A 3.1357 no .
O1W H3 3.1950 no 16_565
O1W H4N 1.9701 no .
O1W H19 2.8958 no .
O1W H23 3.2660 no .
O4W H21A 3.5212 no .
O4W H21A 3.5212 no 2_555
O4W H21A 3.5212 no 3_555
O4W H21B 2.9983 no .
O4W H21B 2.9983 no 2_555
O4W H21B 2.9983 no 3_555
O2W H7A 3.2656 no .
O2W H7A 3.1652 no 6_566
O3W H10 2.9209 no .
O3W H12 3.3284 no .
O3W H12 3.1889 no 6_566
H1SA C17 3.0713 no 3_555
H1SA H17 2.2474 no 3_555
H1SA H18 3.5608 no 3_555
H1SA H1SB 3.4200 no 22_665
H1SB C17 2.7229 no 3_555
H1SB C18 3.4574 no 3_555
H1SB H17 1.8197 no 3_555
H1SB H17 3.3422 no 21_665
H1SB H18 3.2937 no 3_555
H1SB Cl1S 2.7741 no 22_665
H1SB C1S 2.6607 no 22_665
H1SB H1SA 3.4200 no 22_665
H1SB H1SB 1.9695 no 22_665
H2SA Cl1 2.6804 no 21_665
H2SA Cl2 3.5213 no 21_665
H2SA C4 3.5447 no 6_566
H2SA C5 3.1929 no 6_566
H2SA H4 3.5446 no 6_566
H2SA H5 3.0482 no 6_566
H2SB Cl2 2.8803 no 21_665
H2SB C4 3.3742 no 6_566
H2SB C5 3.5639 no 6_566
H2SB H4 3.4072 no 6_566
H2SB C16 2.8625 no 21_665
H2SB C17 2.9810 no 21_665
H2SB H16 2.6991 no 21_665
H2SB H17 2.9202 no 21_665
H3SA H18 3.2046 no 3_555
H3SA H19 3.3641 no 3_555
H3SB H14A 2.8448 no .
H3SB H14B 3.5625 no .
H3SB Cl3 2.7704 no 16_565
H3SB Cl4 2.7441 no 16_565
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 16_565 3.178(11) 0.930 2.395 141.7 no
N3 H3N Cl2 . 3.167(12) 0.930 2.339 148.2 no
N4 H4N O1W . 2.88(3) 0.930 1.970 165.2 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_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C6 165.6(5) no . . .
Cl1 Pd1 N1 C7 -68.3(5) no . . .
Cl2 Pd1 N2 C1 -166.0(5) no . . .
Cl2 Pd1 N2 C14 62.2(5) no . . .
N1 Pd1 N2 C1 12.2(6) no . . .
N1 Pd1 N2 C14 -119.5(6) no . . .
N2 Pd1 N1 C6 -17.2(6) no . . .
N2 Pd1 N1 C7 108.9(6) no . . .
Pd1 N1 C6 C1 20.8(11) no . . .
Pd1 N1 C6 C5 -162.1(7) no . . .
Pd1 N1 C7 C8 -177.9(6) no . . .
C6 N1 C7 C8 -56.2(11) no . . .
C7 N1 C6 C1 -101.4(11) no . . .
C7 N1 C6 C5 75.7(12) no . . .
Pd1 N2 C1 C2 169.1(8) no . . .
Pd1 N2 C1 C6 -4.2(11) no . . .
Pd1 N2 C14 C13 55.7(11) no . . 6_566
C1 N2 C14 C13 -73.1(13) no . . 6_566
C14 N2 C1 C2 -60.5(14) no . . .
C14 N2 C1 C6 126.1(10) no . . .
N2 C1 C2 C3 -169.3(10) no . . .
N2 C1 C6 N1 -11.3(15) no . . .
N2 C1 C6 C5 171.4(9) no . . .
C2 C1 C6 N1 175.2(11) no . . .
C2 C1 C6 C5 -2.0(17) no . . .
C6 C1 C2 C3 3.6(19) no . . .
C1 C2 C3 C4 -1(3) no . . .
C2 C3 C4 C5 -4(3) no . . .
C3 C4 C5 C6 5(3) no . . .
C4 C5 C6 N1 -179.1(11) no . . .
C4 C5 C6 C1 -1.9(18) no . . .
N1 C7 C8 C9 -88.2(11) no . . .
N1 C7 C8 C10 90.0(13) no . . .
C7 C8 C9 C11 174.9(10) no . . .
C7 C8 C10 C12 -176.2(10) no . . .
C9 C8 C10 C12 1.9(18) no . . .
C10 C8 C9 C11 -3.3(17) no . . .
C8 C9 C11 C13 1.9(18) no . . .
C8 C10 C12 C13 1.0(18) no . . .
C9 C11 C13 C12 1.0(18) no . . .
C9 C11 C13 C14 -178.1(10) no . . 11_664
C10 C12 C13 C11 -2.5(19) no . . .
C10 C12 C13 C14 176.5(11) no . . 11_664
C11 C13 C14 N2 -94.7(13) no . 11_664 11_664
C12 C13 C14 N2 86.2(14) no . 11_664 11_664
Cl3 Pd2 N4 C20 162.9(7) no . . .
Cl3 Pd2 N4 C21 -76.4(8) no . . .
Cl4 Pd2 N3 C15 -164.5(6) no . . .
Cl4 Pd2 N3 C28 62.4(7) no . . .
N3 Pd2 N4 C20 -16.7(8) no . . .
N3 Pd2 N4 C21 104.0(9) no . . .
N4 Pd2 N3 C15 14.7(7) no . . .
N4 Pd2 N3 C28 -118.3(8) no . . .
Pd2 N3 C15 C16 169.0(11) no . . .
Pd2 N3 C15 C20 -8.8(16) no . . .
Pd2 N3 C28 C27 52.3(12) no . . 3_555
C15 N3 C28 C27 -78.4(13) no . . 3_555
C28 N3 C15 C16 -56.4(17) no . . .
C28 N3 C15 C20 125.8(14) no . . .
Pd2 N4 C20 C15 17.3(13) no . . .
Pd2 N4 C20 C19 -157.8(8) no . . .
Pd2 N4 C21 C22 -176.6(9) no . . .
C20 N4 C21 C22 -56.2(16) no . . .
C21 N4 C20 C15 -105.1(13) no . . .
C21 N4 C20 C19 79.8(15) no . . .
N3 C15 C16 C17 -172.4(14) no . . .
N3 C15 C20 N4 -5.4(19) no . . .
N3 C15 C20 C19 169.8(11) no . . .
C16 C15 C20 N4 176.8(16) no . . .
C16 C15 C20 C19 -8(3) no . . .
C20 C15 C16 C17 5(3) no . . .
C15 C16 C17 C18 0(3) no . . .
C16 C17 C18 C19 -3(3) no . . .
C17 C18 C19 C20 0(3) no . . .
C18 C19 C20 N4 -180.0(12) no . . .
C18 C19 C20 C15 5(2) no . . .
N4 C21 C22 C23 -83.6(16) no . . .
N4 C21 C22 C24 94.3(16) no . . .
C21 C22 C23 C25 174.3(12) no . . .
C21 C22 C24 C26 -172.4(11) no . . .
C23 C22 C24 C26 5.6(18) no . . .
C24 C22 C23 C25 -4(2) no . . .
C22 C23 C25 C27 -0(3) no . . .
C22 C24 C26 C27 -3.7(19) no . . .
C23 C25 C27 C26 2(3) no . . .
C23 C25 C27 C28 -179.2(13) no . . 2_555
C24 C26 C27 C25 -0(3) no . . .
C24 C26 C27 C28 -178.6(12) no . . 2_555
C25 C27 C28 N3 -88.8(16) no . 2_555 2_555
C26 C27 C28 N3 89.5(16) no . 2_555 2_555
O2W O2W O2W O2W 0(5) no 6_566 11_664 6_566
O2W O2W O2W O2W -0(5) no 11_664 6_566 11_664
