#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:44:58 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177718 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/22/1542262.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_1542262
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), 4.52(C H2 Cl2), 5.14(H2 O)'
_chemical_formula_sum            'C88.52 H103.31 Cl21.04 N12 O5.14 Pd6'
_chemical_formula_weight         2801.99
_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                   31.4477(6)
_cell_length_b                   31.4477(6)
_cell_length_c                   31.4477(6)
_cell_measurement_reflns_used    93354
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     31100.4(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       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            135501
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11145.84
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.800
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5625 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.19(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     396
_refine_ls_number_reflns         11895
_refine_ls_number_restraints     9
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                10340
_reflns_number_total             11895
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc04570c2.cif
_cod_data_source_block           rac-MMF-2-seed-aftergrowth
_cod_depositor_comments
'Adding full bibliography for 1542253--1542262.cif.'
_cod_database_code               1542262
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
Cl2T Cl 0.7992(7) 0.4474(7) 0.4286(8) 0.201(9) Uiso 0.57(2) 24 d .
Pd1 Pd 0.73451(2) 0.53863(2) 0.28309(2) 0.04700(17) Uani 1.0 24 d .
Cl1 Cl 0.68844(9) 0.49844(8) 0.32332(9) 0.0622(7) Uani 1.0 24 d .
Cl2 Cl 0.79458(8) 0.50633(8) 0.31130(8) 0.0561(6) Uani 1.0 24 d .
N1 N 0.6855(3) 0.5729(3) 0.2567(3) 0.0540(19) Uani 1.0 24 d .
N2 N 0.7712(3) 0.5755(3) 0.2441(2) 0.0437(16) Uani 1.0 24 d .
C1 C 0.7018(4) 0.5961(3) 0.2193(4) 0.052(2) Uani 1.0 24 d .
C2 C 0.6743(4) 0.6168(4) 0.1908(5) 0.067(3) Uani 1.0 24 d .
C3 C 0.6915(5) 0.6322(5) 0.1530(6) 0.082(4) Uani 1.0 24 d .
C4 C 0.7317(7) 0.6277(5) 0.1460(5) 0.087(5) Uani 1.0 24 d .
C5 C 0.7598(5) 0.6102(4) 0.1742(4) 0.069(4) Uani 1.0 24 d .
C6 C 0.7442(3) 0.5933(3) 0.2124(3) 0.0457(19) Uani 1.0 24 d .
C7 C 0.7960(3) 0.6063(3) 0.2718(3) 0.046(2) Uani 1.0 24 d .
C8 C 0.8232(3) 0.6360(4) 0.2442(4) 0.051(3) Uani 1.0 24 d .
C9 C 0.7327(4) 0.6354(3) 0.3784(4) 0.051(2) Uani 1.0 24 d .
C10 C 0.7286(3) 0.6917(3) 0.3249(3) 0.049(2) Uani 1.0 24 d .
C11 C 0.7065(3) 0.6113(3) 0.3516(3) 0.049(2) Uani 1.0 24 d .
C12 C 0.7020(4) 0.6681(3) 0.3004(3) 0.050(2) Uani 1.0 24 d .
C13 C 0.6901(3) 0.6275(4) 0.3150(4) 0.054(3) Uani 1.0 24 d .
C14 C 0.6601(4) 0.5995(4) 0.2900(5) 0.066(3) Uani 1.0 24 d .
H1N H 0.6664 0.5529 0.2462 0.0648 Uiso 1.0 24 calc R
H2 H 0.6449 0.6200 0.1970 0.0802 Uiso 1.0 24 calc R
H2N H 0.7906 0.5578 0.2305 0.0524 Uiso 1.0 24 calc R
H3 H 0.6739 0.6460 0.1327 0.0985 Uiso 1.0 24 calc R
H4 H 0.7425 0.6372 0.1194 0.1041 Uiso 1.0 24 calc R
H5 H 0.7893 0.6095 0.1681 0.0827 Uiso 1.0 24 calc R
H7A H 0.8146 0.5901 0.2914 0.0555 Uiso 1.0 24 calc R
H7B H 0.7760 0.6233 0.2891 0.0555 Uiso 1.0 24 calc R
H9 H 0.7423 0.6247 0.4050 0.0612 Uiso 1.0 24 calc R
H10 H 0.7369 0.7191 0.3153 0.0586 Uiso 1.0 24 calc R
H11 H 0.7001 0.5827 0.3592 0.0583 Uiso 1.0 24 calc R
H12 H 0.6916 0.6788 0.2741 0.0597 Uiso 1.0 24 calc R
H14A H 0.6388 0.6174 0.2753 0.0795 Uiso 1.0 24 calc R
H14B H 0.6449 0.5802 0.3096 0.0795 Uiso 1.0 24 calc R
Pd2 Pd 0.56548(3) 0.41429(3) 0.32727(3) 0.0657(3) Uani 1.0 24 d .
Cl3 Cl 0.5275(3) 0.35712(16) 0.30323(14) 0.123(2) Uani 1.0 24 d .
Cl4 Cl 0.57475(11) 0.44143(12) 0.25969(9) 0.0775(10) Uani 1.0 24 d .
N3 N 0.5993(3) 0.4627(4) 0.3534(3) 0.066(3) Uani 1.0 24 d .
N4 N 0.5609(4) 0.3927(4) 0.3871(4) 0.070(3) Uani 1.0 24 d .
C15 C 0.6114(4) 0.4516(6) 0.3972(4) 0.077(5) Uani 1.0 24 d .
C16 C 0.6389(5) 0.4737(8) 0.4187(5) 0.095(6) Uani 1.0 24 d .
C17 C 0.6545(5) 0.4595(8) 0.4613(5) 0.103(6) Uani 1.0 24 d .
C18 C 0.6388(4) 0.4205(7) 0.4746(5) 0.089(6) Uani 1.0 24 d .
C19 C 0.6085(5) 0.3966(6) 0.4521(3) 0.076(4) Uani 1.0 24 d .
C20 C 0.5935(4) 0.4152(5) 0.4129(4) 0.063(3) Uani 1.0 24 d .
C21 C 0.5154(4) 0.4020(5) 0.4051(4) 0.068(4) Uani 1.0 24 d .
C22 C 0.5110(4) 0.3891(3) 0.4504(4) 0.054(3) Uani 1.0 24 d .
C23 C 0.5019(4) 0.3479(4) 0.4611(4) 0.065(3) Uani 1.0 24 d .
C24 C 0.5180(4) 0.4195(4) 0.4841(4) 0.059(3) Uani 1.0 24 d .
C25 C 0.5001(5) 0.3340(4) 0.5031(4) 0.066(3) Uani 1.0 24 d .
C26 C 0.5174(4) 0.4054(4) 0.5252(4) 0.055(3) Uani 1.0 24 d .
C27 C 0.5095(4) 0.3638(3) 0.5365(4) 0.058(3) Uani 1.0 24 d .
C28 C 0.5816(4) 0.5072(5) 0.3491(4) 0.064(3) Uani 1.0 24 d .
H3N H 0.6248 0.4631 0.3383 0.0793 Uiso 1.0 24 calc R
H4N H 0.5661 0.3636 0.3876 0.0843 Uiso 1.0 24 calc R
H16 H 0.6493 0.4995 0.4071 0.1134 Uiso 1.0 24 calc R
H17 H 0.6737 0.4759 0.4780 0.1232 Uiso 1.0 24 calc R
H18 H 0.6492 0.4091 0.5006 0.1068 Uiso 1.0 24 calc R
H19 H 0.5985 0.3699 0.4621 0.0917 Uiso 1.0 24 calc R
H21A H 0.5094 0.4328 0.4025 0.0815 Uiso 1.0 24 calc R
H21B H 0.4941 0.3866 0.3878 0.0815 Uiso 1.0 24 calc R
H23 H 0.4967 0.3280 0.4390 0.0782 Uiso 1.0 24 calc R
H24 H 0.5230 0.4486 0.4779 0.0705 Uiso 1.0 24 calc R
H25 H 0.4928 0.3054 0.5096 0.0788 Uiso 1.0 24 calc R
H26 H 0.5227 0.4254 0.5472 0.0658 Uiso 1.0 24 calc R
H28A H 0.5991 0.5270 0.3661 0.0763 Uiso 1.0 24 calc R
H28B H 0.5833 0.5162 0.3190 0.0763 Uiso 1.0 24 calc R
Cl1S Cl 0.7657(12) 0.5225(5) 0.4347(9) 0.197(12) Uiso 0.43(2) 24 d .
Cl1T Cl 0.7704(5) 0.4323(4) 0.4488(4) 0.117(6) Uiso 0.43(2) 24 d .
Cl2S Cl 0.7475(5) 0.5242(3) 0.4348(4) 0.111(4) Uiso 0.57(2) 24 d .
C1S C 0.7583(7) 0.4722(5) 0.4107(5) 0.046(6) Uiso 0.43(2) 24 d .
C2S C 0.755(4) 0.472(3) 0.454(5) 0.39(9) Uiso 0.57(2) 24 d .
Cl3T Cl 0.5878(7) 0.3048(6) 0.2047(6) 0.173(7) Uiso 0.506(18) 24 d .
Cl3S Cl 0.5717(4) 0.3716(4) 0.1480(4) 0.111(4) Uiso 0.506(18) 24 d .
C3S C 0.5527(10) 0.3476(10) 0.1959(9) 0.097(10) Uiso 0.506(18) 24 d .
O1W O 0.5884(6) 0.3071(7) 0.3956(6) 0.122(9) Uiso 0.86(6) 24 d .
O2W O 0.8687(9) 0.6313(9) 0.3687(9) 0.178(15) Uiso 1.0 8 d .
O4W O 0.4016(5) 0.4016(5) 0.4016(5) 0.069(12) Uiso 0.55(7) 8 d .
O3W O 0.7119(10) 0.7373(9) 0.1950(9) 0.074(7) Uiso 0.3333 24 d .
H1SA H 0.7772 0.4693 0.3857 0.0552 Uiso 0.43(2) 24 calc R
H1SB H 0.7285 0.4692 0.4010 0.0552 Uiso 0.43(2) 24 calc R
H2SA H 0.7290 0.4546 0.4489 0.4679 Uiso 0.57(2) 24 calc R
H2SB H 0.7599 0.4725 0.4854 0.4679 Uiso 0.57(2) 24 calc R
H3SA H 0.5536 0.3680 0.2199 0.1166 Uiso 0.506(18) 24 calc R
H3SB H 0.5232 0.3373 0.1924 0.1166 Uiso 0.506(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 93.55(10) yes . .
Cl1 Pd1 N1 92.1(3) yes . .
Cl1 Pd1 N2 175.1(2) yes . .
Cl2 Pd1 N1 173.7(3) yes . .
Cl2 Pd1 N2 91.1(2) yes . .
N1 Pd1 N2 83.3(4) yes . .
Pd1 N1 C1 108.6(7) yes . .
Pd1 N1 C14 113.2(7) yes . .
C1 N1 C14 116.6(8) yes . .
Pd1 N2 C6 107.9(6) yes . .
Pd1 N2 C7 107.9(5) yes . .
C6 N2 C7 117.2(8) yes . .
N1 C1 C2 121.6(10) yes . .
N1 C1 C6 116.0(9) yes . .
C2 C1 C6 122.2(10) yes . .
C1 C2 C3 117.8(12) yes . .
C2 C3 C4 119.2(15) yes . .
C3 C4 C5 124.4(16) yes . .
C4 C5 C6 118.9(14) yes . .
N2 C6 C1 120.0(9) yes . .
N2 C6 C5 122.8(10) yes . .
C1 C6 C5 117.2(10) yes . .
N2 C7 C8 110.5(8) yes . .
C7 C8 C9 117.3(9) yes . 11_664
C7 C8 C10 123.1(9) yes . 11_664
C9 C8 C10 119.5(9) yes 11_664 11_664
C8 C9 C11 116.9(10) yes 6_566 .
C8 C10 C12 122.1(9) yes 6_566 .
C9 C11 C13 122.0(10) yes . .
C10 C12 C13 118.3(10) yes . .
C11 C13 C12 121.0(10) yes . .
C11 C13 C14 117.3(10) yes . .
C12 C13 C14 121.7(10) yes . .
N1 C14 C13 110.0(9) yes . .
Cl3 Pd2 Cl4 93.00(15) yes . .
Cl3 Pd2 N3 175.3(4) yes . .
Cl3 Pd2 N4 90.4(4) yes . .
Cl4 Pd2 N3 91.7(3) yes . .
Cl4 Pd2 N4 176.3(4) yes . .
N3 Pd2 N4 84.9(5) yes . .
Pd2 N3 C15 109.7(9) yes . .
Pd2 N3 C28 117.7(7) yes . .
C15 N3 C28 113.4(11) yes . .
Pd2 N4 C20 107.6(8) yes . .
Pd2 N4 C21 110.0(8) yes . .
C20 N4 C21 110.1(10) yes . .
N3 C15 C16 122.2(15) yes . .
N3 C15 C20 115.5(12) yes . .
C16 C15 C20 122.2(14) yes . .
C15 C16 C17 121.8(19) yes . .
C16 C17 C18 114.5(16) yes . .
C17 C18 C19 124.3(14) yes . .
C18 C19 C20 115.8(15) yes . .
N4 C20 C15 118.9(11) yes . .
N4 C20 C19 120.0(12) yes . .
C15 C20 C19 120.9(12) yes . .
N4 C21 C22 112.4(10) yes . .
C21 C22 C23 121.0(11) yes . .
C21 C22 C24 120.4(10) yes . .
C23 C22 C24 118.5(10) yes . .
C22 C23 C25 122.8(12) yes . .
C22 C24 C26 118.5(11) yes . .
C23 C25 C27 118.5(11) yes . .
C24 C26 C27 123.6(11) yes . .
C25 C27 C26 117.9(10) yes . .
C25 C27 C28 118.8(10) yes . 2_555
C26 C27 C28 123.1(10) yes . 2_555
N3 C28 C27 111.5(10) yes . 3_555
Cl1S C1S Cl1T 108.4(13) yes . .
Cl2T C2S Cl2S 110(7) yes . .
Cl3T C3S Cl3S 104.2(17) yes . .
Pd1 N1 H1N 105.880 no . .
C1 N1 H1N 105.860 no . .
C14 N1 H1N 105.853 no . .
Pd1 N2 H2N 107.851 no . .
C6 N2 H2N 107.864 no . .
C7 N2 H2N 107.854 no . .
C1 C2 H2 121.095 no . .
C3 C2 H2 121.078 no . .
C2 C3 H3 120.381 no . .
C4 C3 H3 120.384 no . .
C3 C4 H4 117.807 no . .
C5 C4 H4 117.794 no . .
C4 C5 H5 120.529 no . .
C6 C5 H5 120.530 no . .
N2 C7 H7A 109.534 no . .
N2 C7 H7B 109.536 no . .
C8 C7 H7A 109.539 no . .
C8 C7 H7B 109.554 no . .
H7A C7 H7B 108.099 no . .
C8 C9 H9 121.530 no 6_566 .
C11 C9 H9 121.562 no . .
C8 C10 H10 118.944 no 6_566 .
C12 C10 H10 118.941 no . .
C9 C11 H11 119.012 no . .
C13 C11 H11 119.028 no . .
C10 C12 H12 120.846 no . .
C13 C12 H12 120.859 no . .
N1 C14 H14A 109.646 no . .
N1 C14 H14B 109.671 no . .
C13 C14 H14A 109.657 no . .
C13 C14 H14B 109.665 no . .
H14A C14 H14B 108.153 no . .
Pd2 N3 H3N 104.909 no . .
C15 N3 H3N 104.936 no . .
C28 N3 H3N 104.918 no . .
Pd2 N4 H4N 109.710 no . .
C20 N4 H4N 109.699 no . .
C21 N4 H4N 109.682 no . .
C15 C16 H16 119.107 no . .
C17 C16 H16 119.120 no . .
C16 C17 H17 122.740 no . .
C18 C17 H17 122.741 no . .
C17 C18 H18 117.831 no . .
C19 C18 H18 117.843 no . .
C18 C19 H19 122.075 no . .
C20 C19 H19 122.111 no . .
N4 C21 H21A 109.117 no . .
N4 C21 H21B 109.133 no . .
C22 C21 H21A 109.123 no . .
C22 C21 H21B 109.122 no . .
H21A C21 H21B 107.842 no . .
C22 C23 H23 118.610 no . .
C25 C23 H23 118.621 no . .
C22 C24 H24 120.747 no . .
C26 C24 H24 120.745 no . .
C23 C25 H25 120.734 no . .
C27 C25 H25 120.716 no . .
C24 C26 H26 118.207 no . .
C27 C26 H26 118.170 no . .
N3 C28 H28A 109.327 no . .
N3 C28 H28B 109.324 no . .
C27 C28 H28A 109.320 no 3_555 .
C27 C28 H28B 109.331 no 3_555 .
H28A C28 H28B 107.967 no . .
Cl1S C1S H1SA 109.997 no . .
Cl1S C1S H1SB 110.014 no . .
Cl1T C1S H1SA 110.008 no . .
Cl1T C1S H1SB 109.995 no . .
H1SA C1S H1SB 108.377 no . .
Cl2T C2S H2SA 109.611 no . .
Cl2T C2S H2SB 109.616 no . .
Cl2S C2S H2SA 109.616 no . .
Cl2S C2S H2SB 109.605 no . .
H2SA C2S H2SB 108.133 no . .
Cl3T C3S H3SA 110.914 no . .
Cl3T C3S H3SB 110.915 no . .
Cl3S C3S H3SA 110.901 no . .
Cl3S C3S H3SB 110.924 no . .
H3SA C3S H3SB 108.951 no . .
C2S H2SB H2SB 136.978 no . 24_656
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
Cl2T C2S 1.78(12) yes .
Pd1 Cl1 2.302(3) yes .
Pd1 Cl2 2.321(3) yes .
Pd1 N1 2.056(9) yes .
Pd1 N2 2.044(8) yes .
N1 C1 1.476(14) yes .
N1 C14 1.558(16) yes .
N2 C6 1.422(12) yes .
N2 C7 1.520(12) yes .
C1 C2 1.406(17) yes .
C1 C6 1.355(15) yes .
C2 C3 1.39(3) yes .
C3 C4 1.29(3) yes .
C4 C5 1.37(3) yes .
C5 C6 1.402(15) yes .
C7 C8 1.533(14) yes .
C8 C9 1.427(14) yes 11_664
C8 C10 1.405(15) yes 11_664
C9 C11 1.402(14) yes .
C10 C12 1.359(14) yes .
C11 C13 1.361(15) yes .
C12 C13 1.407(15) yes .
C13 C14 1.509(16) yes .
Pd2 Cl3 2.288(6) yes .
Pd2 Cl4 2.309(4) yes .
Pd2 N3 2.029(11) yes .
Pd2 N4 2.004(11) yes .
N3 C15 1.472(16) yes .
N3 C28 1.513(18) yes .
N4 C20 1.487(16) yes .
N4 C21 1.565(16) yes .
C15 C16 1.30(3) yes .
C15 C20 1.37(2) yes .
C16 C17 1.49(3) yes .
C17 C18 1.39(3) yes .
C18 C19 1.40(2) yes .
C19 C20 1.443(17) yes .
C21 C22 1.490(15) yes .
C22 C23 1.367(16) yes .
C22 C24 1.446(16) yes .
C23 C25 1.392(18) yes .
C24 C26 1.364(16) yes .
C25 C27 1.437(16) yes .
C26 C27 1.381(15) yes .
C27 C28 1.495(16) yes 2_555
Cl1S C1S 1.77(3) yes .
Cl1T C1S 1.78(2) yes .
Cl2S C2S 1.78(8) yes .
Cl3T C3S 1.76(4) yes .
Cl3S C3S 1.79(3) yes .
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 .
H2SB H2SB 1.111 no 24_656
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 3.260(10) no .
Pd1 C13 3.280(11) no .
Cl1 C14 3.463(12) no .
Cl2 C7 3.380(10) no .
N1 C11 3.285(13) no .
N1 C12 3.334(13) no .
N2 C9 3.296(12) no 11_664
N2 C10 3.379(13) no 11_664
C1 C4 2.682(19) no .
C1 C7 3.407(14) no .
C1 C12 3.410(14) no .
C1 C13 3.186(16) no .
C2 C5 2.75(2) no .
C2 C14 3.20(2) no .
C3 C6 2.782(19) no .
C5 C7 3.275(16) no .
C5 C8 3.079(17) no .
C5 C10 3.068(16) no 11_664
C6 C8 2.994(14) no .
C6 C10 3.307(14) no 11_664
C8 C13 2.773(15) no 11_664
C9 C12 2.831(15) no .
C10 C11 2.753(14) no .
Pd2 C25 3.342(14) no 3_555
Pd2 C27 3.333(13) no 3_555
Cl3 C21 3.520(13) no .
Cl4 C28 3.497(13) no .
N3 C25 3.302(16) no 3_555
N3 C26 3.329(15) no 3_555
N4 C23 3.294(17) no .
N4 C24 3.442(16) no .
C15 C18 2.76(2) no .
C15 C21 3.405(19) no .
C15 C26 3.421(18) no 3_555
C15 C27 3.158(18) no 3_555
C16 C19 2.81(3) no .
C16 C28 3.03(2) no .
C17 C20 2.82(3) no .
C19 C21 3.283(18) no .
C19 C22 3.076(18) no .
C19 C24 3.102(18) no .
C20 C22 2.966(16) no .
C20 C24 3.265(16) no .
C20 C28 3.541(18) no .
C22 C27 2.821(15) no .
C23 C26 2.750(17) no .
C24 C25 2.812(17) no .
C2S C2S 2.89(19) no 24_656
Pd1 Pd1 3.1992(9) no 16_565
Cl1 N1 3.374(9) no 16_565
Cl1 C1 3.288(10) no 16_565
Cl1 C6 3.558(10) no 16_565
Cl1 N3 3.165(10) no .
Cl1 C16 3.470(16) no .
Cl1 C28 3.467(12) no .
Cl2 N2 3.192(8) no 16_565
Cl2 C6 3.588(10) no 16_565
Cl2 C1S 3.497(17) no .
N1 Cl1 3.374(9) no 16_565
N1 Cl4 3.548(10) no 16_565
N2 Cl2 3.192(8) no 16_565
C1 Cl1 3.288(10) no 16_565
C6 Cl1 3.558(10) no 16_565
C6 Cl2 3.588(10) no 16_565
C14 Cl4 3.363(13) no 16_565
C14 Cl3S 3.515(17) no 16_565
Cl3 C3S 3.48(3) no .
Cl4 N1 3.548(10) no 16_565
Cl4 C14 3.363(13) no 16_565
N3 Cl1 3.165(10) no .
N4 O1W 2.84(3) no .
C16 Cl1 3.470(16) no .
C17 C2S 3.19(12) no .
C19 O1W 3.39(3) no .
C20 O1W 3.45(3) no .
C21 O4W 3.58(2) no .
C28 Cl1 3.467(12) no .
Cl1T Cl1T 3.463(19) no 24_656
C1S Cl2 3.497(17) no .
C2S C17 3.19(12) no .
Cl3S C14 3.515(17) no 16_565
C3S Cl3 3.48(3) no .
O1W N4 2.84(3) no .
O1W C19 3.39(3) no .
O1W C20 3.45(3) no .
O4W C21 3.58(2) no .
O4W C21 3.58(2) no 2_555
O4W C21 3.58(2) no 3_555
O3W O3W 2.71(4) no 6_566
O3W O3W 2.71(4) no 11_664
Cl2T H2SB 3.3751 no 24_656
Pd1 H7A 3.0065 no .
Pd1 H7B 2.9719 no .
Pd1 H11 2.9705 no .
Pd1 H14B 3.2172 no .
Cl1 H1N 3.0496 no .
Cl1 H11 2.9043 no .
Cl1 H14B 2.9450 no .
Cl2 H2N 3.0144 no .
Cl2 H7A 2.7812 no .
N1 H2 2.7118 no .
N1 H2N 3.4409 no .
N1 H7B 3.4147 no .
N1 H11 3.2685 no .
N1 H12 3.3790 no .
N2 H1N 3.3711 no .
N2 H5 2.6810 no .
N2 H9 3.3342 no 11_664
N2 H10 3.4554 no 11_664
C1 H2N 3.0623 no .
C1 H3 3.2639 no .
C1 H5 3.2191 no .
C1 H7B 3.3164 no .
C1 H12 3.1350 no .
C1 H14A 2.7315 no .
C1 H14B 3.3930 no .
C2 H1N 2.6699 no .
C2 H4 3.1707 no .
C2 H12 3.3118 no .
C2 H14A 2.8815 no .
C3 H5 3.1940 no .
C4 H2 3.1757 no .
C5 H2N 2.6062 no .
C5 H3 3.2044 no .
C5 H10 3.1308 no 11_664
C6 H1N 2.9548 no .
C6 H2 3.2712 no .
C6 H4 3.2342 no .
C6 H7A 3.3284 no .
C6 H7B 2.7764 no .
C6 H10 3.1905 no 11_664
C7 H5 3.2704 no .
C7 H9 2.6850 no 11_664
C7 H10 2.7407 no 11_664
C8 H2N 2.6991 no .
C8 H5 2.7506 no .
C8 H7B 3.0629 no 11_664
C8 H11 3.2724 no 11_664
C8 H12 3.2774 no 11_664
C9 H2N 3.0741 no 6_566
C9 H5 3.1437 no 6_566
C9 H7A 2.6177 no 6_566
C9 H7B 3.1446 no .
C9 H7B 3.3034 no 6_566
C9 H10 3.2997 no .
C10 H5 2.8686 no 6_566
C10 H7A 3.3279 no 6_566
C10 H7B 2.8489 no .
C10 H7B 2.7025 no 6_566
C10 H9 3.3119 no .
C10 H10 3.2290 no 11_664
C11 H5 3.5686 no 6_566
C11 H7B 2.9624 no .
C11 H12 3.2654 no .
C11 H14A 3.2147 no .
C11 H14B 2.5406 no .
C12 H5 3.3098 no 6_566
C12 H7B 2.7442 no .
C12 H10 3.2286 no 11_664
C12 H11 3.2596 no .
C12 H14A 2.6675 no .
C12 H14B 3.3089 no .
C13 H1N 3.2757 no .
C13 H7B 2.8230 no .
C13 H9 3.2734 no .
C13 H10 3.2349 no .
C14 H2 3.0332 no .
C14 H11 2.5664 no .
C14 H12 2.7279 no .
H1N H2 2.7026 no .
H1N H14A 2.3865 no .
H1N H14B 2.2745 no .
H2 H3 2.3628 no .
H2 H12 3.3833 no .
H2 H14A 2.4696 no .
H2N H5 2.5513 no .
H2N H7A 2.2961 no .
H2N H7B 2.8030 no .
H2N H9 2.9352 no 11_664
H3 H4 2.2165 no .
H4 H5 2.2938 no .
H5 H10 3.2151 no 11_664
H7A H9 2.4599 no 11_664
H7A H10 3.5925 no 11_664
H7B H9 3.5662 no 11_664
H7B H10 3.3575 no .
H7B H10 2.5390 no 11_664
H7B H11 3.4909 no .
H7B H12 3.2102 no .
H9 H11 2.3612 no .
H10 H10 3.0302 no 6_566
H10 H10 3.0302 no 11_664
H10 H12 2.3055 no .
H10 H12 3.0473 no 6_566
H11 H14A 3.4440 no .
H11 H14B 2.3338 no .
H12 H14A 2.5469 no .
Pd2 H21A 3.0076 no .
Pd2 H21B 3.0682 no .
Pd2 H25 3.1068 no 3_555
Pd2 H28B 3.2646 no .
Cl3 H4N 2.9249 no .
Cl3 H21B 3.0037 no .
Cl4 H3N 3.0087 no .
Cl4 H25 2.9782 no 3_555
Cl4 H28B 3.0133 no .
N3 H4N 3.4565 no .
N3 H16 2.5835 no .
N3 H21A 3.3557 no .
N3 H25 3.3365 no 3_555
N3 H26 3.3751 no 3_555
N4 H3N 3.3585 no .
N4 H19 2.7346 no .
N4 H23 3.2998 no .
N4 H24 3.5589 no .
C15 H4N 3.1253 no .
C15 H17 3.2980 no .
C15 H19 3.3047 no .
C15 H21A 3.2647 no .
C15 H26 3.1416 no 3_555
C15 H28A 2.5951 no .
C15 H28B 3.3119 no .
C16 H3N 2.5888 no .
C16 H18 3.2936 no .
C16 H26 3.2777 no 3_555
C16 H28A 2.6676 no .
C17 H19 3.3234 no .
C18 H16 3.2858 no .
C19 H4N 2.6403 no .
C19 H17 3.3288 no .
C19 H24 3.2495 no .
C20 H3N 2.9568 no .
C20 H16 3.1856 no .
C20 H18 3.2713 no .
C20 H21A 2.7207 no .
C20 H21B 3.3462 no .
C20 H24 3.1920 no .
C21 H19 3.3247 no .
C21 H23 2.6278 no .
C21 H24 2.7293 no .
C22 H4N 2.7461 no .
C22 H19 2.8402 no .
C22 H21A 3.1080 no 2_555
C22 H25 3.2734 no .
C22 H26 3.2722 no .
C23 H4N 3.1079 no .
C23 H19 3.1131 no .
C23 H21A 3.2535 no .
C23 H21A 3.1580 no 2_555
C23 H21B 2.6196 no .
C23 H24 3.2778 no .
C24 H19 3.0511 no .
C24 H21A 2.6157 no .
C24 H21A 2.8450 no 2_555
C24 H21B 3.2898 no .
C24 H23 3.2768 no .
C24 H24 3.1018 no 2_555
C25 H19 3.5374 no .
C25 H21A 3.0259 no 2_555
C25 H26 3.2705 no .
C25 H28A 3.2950 no 2_555
C25 H28B 2.6138 no 2_555
C26 H19 3.4169 no .
C26 H21A 2.7075 no 2_555
C26 H24 3.1421 no 2_555
C26 H25 3.2773 no .
C26 H28A 2.6509 no 2_555
C26 H28B 3.2761 no 2_555
C27 H3N 3.2371 no 2_555
C27 H21A 2.8323 no 2_555
C27 H23 3.2882 no .
C27 H24 3.2710 no .
C28 H16 2.8145 no .
C28 H25 2.6883 no 3_555
C28 H26 2.6779 no 3_555
H3N H16 2.5657 no .
H3N H28A 2.3365 no .
H3N H28B 2.2057 no .
H4N H19 2.5621 no .
H4N H21A 2.8508 no .
H4N H21B 2.3741 no .
H4N H23 2.9373 no .
H16 H17 2.4714 no .
H16 H26 3.3451 no 3_555
H16 H28A 2.2139 no .
H16 H28B 3.5032 no .
H17 H18 2.3468 no .
H18 H19 2.3513 no .
H19 H23 3.5356 no .
H19 H24 3.4652 no .
H21A H23 3.5133 no .
H21A H24 2.4594 no .
H21A H24 3.3353 no 3_555
H21A H25 3.5886 no 3_555
H21A H26 3.1505 no 3_555
H21B H23 2.4488 no .
H21B H24 3.5584 no .
H23 H25 2.3333 no .
H24 H24 2.8845 no 2_555
H24 H24 2.8845 no 3_555
H24 H26 2.2987 no .
H24 H26 2.9550 no 3_555
H25 H28A 3.5699 no 2_555
H25 H28B 2.4691 no 2_555
H26 H28A 2.4818 no 2_555
H26 H28B 3.5403 no 2_555
Cl2S H2SB 3.0010 no 24_656
C2S H2SA 3.1315 no 24_656
H2SA H2SA 3.4728 no 24_656
H2SA H2SB 2.1698 no 24_656
Cl2T H4 3.5412 no 16_565
Cl2T H5 3.5418 no 16_565
Cl2T H17 3.1865 no 24_656
Cl2T H18 3.0051 no 24_656
Pd1 H2N 3.5329 no 16_565
Cl1 H1N 2.8050 no 16_565
Cl1 H3N 2.3384 no .
Cl1 H16 2.9067 no .
Cl1 H28A 3.2424 no .
Cl1 H28B 3.3574 no .
Cl1 H1SA 3.5332 no .
Cl1 H1SB 2.8997 no .
Cl2 H2N 2.4097 no 16_565
Cl2 H1SA 2.6713 no .
C1 H3N 3.5520 no 16_565
C2 H3N 3.0928 no 16_565
C4 H1SA 3.5142 no 16_565
C4 H1SB 3.3882 no 16_565
C5 H1SA 3.1792 no 16_565
C5 H1SB 3.5776 no 16_565
C14 H3SA 3.5161 no 16_565
H1N Cl1 2.8050 no 16_565
H1N H1N 3.3370 no 16_565
H1N Cl4 2.8929 no 16_565
H1N H3N 3.0050 no 16_565
H2 Pd2 2.8258 no 16_565
H2 Cl4 3.2336 no 16_565
H2 N3 3.3654 no 16_565
H2 H3N 2.9105 no 16_565
H2N Pd1 3.5329 no 16_565
H2N Cl2 2.4097 no 16_565
H3 C20 3.4869 no 16_565
H3 H4N 3.4630 no 16_565
H3 O1W 3.1925 no 16_565
H4 Cl2T 3.5412 no 16_565
H4 Cl1T 3.1874 no 16_565
H4 Cl3T 3.0552 no 14_554
H4 H1SA 3.5256 no 16_565
H4 H1SB 3.4344 no 16_565
H5 Cl2T 3.5418 no 16_565
H5 H1SA 3.0248 no 16_565
H7A O2W 3.2384 no .
H9 Cl1S 3.4239 no .
H9 Cl2S 3.2984 no .
H10 O3W 3.0289 no 6_566
H11 H16 3.4156 no .
H11 Cl2S 3.3564 no .
H12 Cl3T 3.3721 no 16_565
H12 O3W 3.1599 no .
H12 O3W 3.4579 no 6_566
H14A Cl4 2.9471 no 16_565
H14A Cl3T 2.9926 no 16_565
H14A Cl3S 3.2238 no 16_565
H14A C3S 3.0612 no 16_565
H14A H3SA 2.7226 no 16_565
H14B Cl4 3.1747 no 16_565
H14B C28 3.2816 no .
H14B H28A 2.8328 no .
H14B H28B 2.8086 no .
H14B Cl3S 3.0597 no 16_565
H14B H3SA 3.4283 no 16_565
Pd2 H2 2.8258 no 16_565
Cl3 H3SA 2.7684 no .
Cl3 H3SB 3.5438 no .
Cl4 H1N 2.8929 no 16_565
Cl4 H2 3.2336 no 16_565
Cl4 H14A 2.9471 no 16_565
Cl4 H14B 3.1747 no 16_565
Cl4 H25 3.5598 no 18_565
Cl4 H28B 2.8220 no 16_565
Cl4 H3SA 2.7100 no .
N3 H2 3.3654 no 16_565
C16 H1SB 2.8756 no .
C16 H2SA 3.0485 no .
C17 H1SB 3.0158 no .
C17 H2SA 2.3794 no .
C17 H2SB 3.4222 no .
C17 H2SB 3.1975 no 24_656
C18 H2SA 3.1400 no .
C20 H3 3.4869 no 16_565
C28 H14B 3.2816 no .
H3N Cl1 2.3384 no .
H3N C1 3.5520 no 16_565
H3N C2 3.0928 no 16_565
H3N H1N 3.0050 no 16_565
H3N H2 2.9105 no 16_565
H4N H3 3.4630 no 16_565
H4N O1W 1.9271 no .
H16 Cl1 2.9067 no .
H16 H11 3.4156 no .
H16 Cl2S 3.2996 no .
H16 C1S 3.5334 no .
H16 H1SB 2.6722 no .
H16 H2SA 3.1628 no .
H17 Cl2T 3.1865 no 24_656
H17 Cl1S 3.5172 no .
H17 Cl1T 3.4574 no .
H17 Cl1T 3.2045 no 24_656
H17 Cl2S 3.0879 no .
H17 C1S 3.3997 no .
H17 C2S 2.6645 no .
H17 C2S 3.0975 no 24_656
H17 H1SB 2.9774 no .
H17 H2SA 2.0754 no .
H17 H2SB 2.7219 no .
H17 H2SB 2.3888 no 24_656
H18 Cl2T 3.0051 no 24_656
H18 Cl1T 3.0771 no 24_656
H18 Cl3S 2.9430 no 23_655
H18 H2SA 3.3150 no .
H18 H2SB 3.5137 no 24_656
H18 H3SB 3.2981 no 23_655
H19 O1W 2.8942 no .
H19 H3SB 3.4071 no 23_655
H21A O4W 3.5310 no .
H21B O4W 2.9808 no .
H23 O1W 3.2572 no .
H25 Cl4 3.5598 no 23_655
H25 H25 3.5129 no 22_655
H28A Cl1 3.2424 no .
H28A H14B 2.8328 no .
H28A Cl3S 3.3306 no 16_565
H28B Cl1 3.3574 no .
H28B H14B 2.8086 no .
H28B Cl4 2.8220 no 16_565
Cl1S H9 3.4239 no .
Cl1S H17 3.5172 no .
Cl1T H4 3.1874 no 16_565
Cl1T H17 3.4574 no .
Cl1T H17 3.2045 no 24_656
Cl1T H18 3.0771 no 24_656
Cl2S H9 3.2984 no .
Cl2S H11 3.3564 no .
Cl2S H16 3.2996 no .
Cl2S H17 3.0879 no .
C1S H16 3.5334 no .
C1S H17 3.3997 no .
C2S H17 2.6645 no .
C2S H17 3.0975 no 24_656
Cl3T H4 3.0552 no 15_544
Cl3T H12 3.3721 no 16_565
Cl3T H14A 2.9926 no 16_565
Cl3S H14A 3.2238 no 16_565
Cl3S H14B 3.0597 no 16_565
Cl3S H18 2.9430 no 18_565
Cl3S H28A 3.3306 no 16_565
C3S H14A 3.0612 no 16_565
O1W H3 3.1925 no 16_565
O1W H4N 1.9271 no .
O1W H19 2.8942 no .
O1W H23 3.2572 no .
O2W H7A 3.2384 no .
O2W H7A 3.2384 no 6_566
O2W H7A 3.2384 no 11_664
O4W H21A 3.5310 no .
O4W H21A 3.5310 no 2_555
O4W H21A 3.5310 no 3_555
O4W H21B 2.9808 no .
O4W H21B 2.9808 no 2_555
O4W H21B 2.9808 no 3_555
O3W H10 3.0289 no 11_664
O3W H12 3.1599 no .
O3W H12 3.4579 no 11_664
H1SA Cl1 3.5332 no .
H1SA Cl2 2.6713 no .
H1SA C4 3.5142 no 16_565
H1SA C5 3.1792 no 16_565
H1SA H4 3.5256 no 16_565
H1SA H5 3.0248 no 16_565
H1SB Cl1 2.8997 no .
H1SB C4 3.3882 no 16_565
H1SB C5 3.5776 no 16_565
H1SB H4 3.4344 no 16_565
H1SB C16 2.8756 no .
H1SB C17 3.0158 no .
H1SB H16 2.6722 no .
H1SB H17 2.9774 no .
H2SA C16 3.0485 no .
H2SA C17 2.3794 no .
H2SA C18 3.1400 no .
H2SA H16 3.1628 no .
H2SA H17 2.0754 no .
H2SA H18 3.3150 no .
H2SB C17 3.4222 no .
H2SB C17 3.1975 no 24_656
H2SB H17 2.7219 no .
H2SB H17 2.3888 no 24_656
H2SB H18 3.5137 no 24_656
H3SA C14 3.5161 no 16_565
H3SA H14A 2.7226 no 16_565
H3SA H14B 3.4283 no 16_565
H3SA Cl3 2.7684 no .
H3SA Cl4 2.7100 no .
H3SB Cl3 3.5438 no .
H3SB H18 3.2981 no 18_565
H3SB H19 3.4071 no 18_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
N2 H2N Cl2 16_565 3.192(8) 0.930 2.410 141.7 no
N3 H3N Cl1 . 3.165(10) 0.930 2.338 147.9 no
N4 H4N O1W . 2.84(3) 0.930 1.927 166.9 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 -165.4(5) no . . .
Cl1 Pd1 N1 C14 63.5(5) no . . .
Cl2 Pd1 N2 C6 165.1(4) no . . .
Cl2 Pd1 N2 C7 -67.5(4) no . . .
N1 Pd1 N2 C6 -17.8(5) no . . .
N1 Pd1 N2 C7 109.7(5) no . . .
N2 Pd1 N1 C1 12.9(5) no . . .
N2 Pd1 N1 C14 -118.3(5) no . . .
Pd1 N1 C1 C2 169.5(6) no . . .
Pd1 N1 C1 C6 -5.3(10) no . . .
Pd1 N1 C14 C13 54.0(10) no . . .
C1 N1 C14 C13 -73.1(11) no . . .
C14 N1 C1 C2 -61.1(12) no . . .
C14 N1 C1 C6 124.0(9) no . . .
Pd1 N2 C6 C1 21.1(9) no . . .
Pd1 N2 C6 C5 -161.8(6) no . . .
Pd1 N2 C7 C8 -178.1(5) no . . .
C6 N2 C7 C8 -56.2(9) no . . .
C7 N2 C6 C1 -100.8(9) no . . .
C7 N2 C6 C5 76.3(10) no . . .
N1 C1 C2 C3 -170.4(9) no . . .
N1 C1 C6 N2 -10.9(13) no . . .
N1 C1 C6 C5 171.8(7) no . . .
C2 C1 C6 N2 174.3(9) no . . .
C2 C1 C6 C5 -3.0(14) no . . .
C6 C1 C2 C3 4.1(16) no . . .
C1 C2 C3 C4 -1.0(19) no . . .
C2 C3 C4 C5 -3(3) no . . .
C3 C4 C5 C6 4(2) no . . .
C4 C5 C6 N2 -178.3(10) no . . .
C4 C5 C6 C1 -1.1(15) no . . .
N2 C7 C8 C9 -87.3(9) no . . 11_664
N2 C7 C8 C10 89.6(10) no . . 11_664
C7 C8 C9 C11 178.3(8) no . 11_664 11_664
C7 C8 C10 C12 -175.6(8) no . 11_664 11_664
C9 C8 C10 C12 1.2(15) no 11_664 11_664 11_664
C10 C8 C9 C11 1.3(14) no 11_664 11_664 11_664
C8 C9 C11 C13 -4.8(14) no 6_566 . .
C8 C10 C12 C13 -0.3(15) no 6_566 . .
C9 C11 C13 C12 5.9(15) no . . .
C9 C11 C13 C14 -176.2(8) no . . .
C10 C12 C13 C11 -3.2(15) no . . .
C10 C12 C13 C14 179.0(8) no . . .
C11 C13 C14 N1 -91.1(12) no . . .
C12 C13 C14 N1 86.7(12) no . . .
Cl3 Pd2 N4 C20 163.2(6) no . . .
Cl3 Pd2 N4 C21 -76.8(7) no . . .
Cl4 Pd2 N3 C15 -164.6(5) no . . .
Cl4 Pd2 N3 C28 63.8(6) no . . .
N3 Pd2 N4 C20 -16.1(6) no . . .
N3 Pd2 N4 C21 103.8(7) no . . .
N4 Pd2 N3 C15 13.9(6) no . . .
N4 Pd2 N3 C28 -117.7(7) no . . .
Pd2 N3 C15 C16 168.5(10) no . . .
Pd2 N3 C15 C20 -8.1(13) no . . .
Pd2 N3 C28 C27 51.9(10) no . . 3_555
C15 N3 C28 C27 -78.0(11) no . . 3_555
C28 N3 C15 C16 -57.7(15) no . . .
C28 N3 C15 C20 125.7(11) no . . .
Pd2 N4 C20 C15 16.8(12) no . . .
Pd2 N4 C20 C19 -157.6(7) no . . .
Pd2 N4 C21 C22 -176.5(7) no . . .
C20 N4 C21 C22 -58.0(13) no . . .
C21 N4 C20 C15 -103.1(11) no . . .
C21 N4 C20 C19 82.5(13) no . . .
N3 C15 C16 C17 -173.1(11) no . . .
N3 C15 C20 N4 -5.9(17) no . . .
N3 C15 C20 C19 168.5(10) no . . .
C16 C15 C20 N4 177.5(13) no . . .
C16 C15 C20 C19 -8(2) no . . .
C20 C15 C16 C17 3(3) no . . .
C15 C16 C17 C18 3(3) no . . .
C16 C17 C18 C19 -4(3) no . . .
C17 C18 C19 C20 -0(2) no . . .
C18 C19 C20 N4 -179.2(11) no . . .
C18 C19 C20 C15 6.5(18) no . . .
N4 C21 C22 C23 -83.2(13) no . . .
N4 C21 C22 C24 94.0(13) no . . .
C21 C22 C23 C25 176.0(10) no . . .
C21 C22 C24 C26 -174.1(9) no . . .
C23 C22 C24 C26 3.2(15) no . . .
C24 C22 C23 C25 -1.3(17) no . . .
C22 C23 C25 C27 -2.2(19) no . . .
C22 C24 C26 C27 -1.5(15) no . . .
C23 C25 C27 C26 3.8(18) no . . .
C23 C25 C27 C28 179.5(11) no . . 2_555
C24 C26 C27 C25 -2.0(17) no . . .
C24 C26 C27 C28 -177.5(10) no . . 2_555
C25 C27 C28 N3 -87.1(13) no . 2_555 2_555
C26 C27 C28 N3 88.3(14) no . 2_555 2_555
