#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015923.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_7015923
loop_
_publ_author_name
'Bogojeski, Jovana'
'Jelić, Ratomir'
'Petrović, Dejan'
'Herdtweck, Eberhardt'
'Jones, Peter G.'
'Tamm, Matthias'
'Bugarčić, Zivadin D'
_publ_section_title
;
 Equilibrium studies of the reactions of palladium(ii)
 bis(imidazolin-2-imine) complexes with biologically relevant
 nucleophiles. The crystal structures of [(TL(tBu))PdCl]ClO(4) and
 [(BL(iPr))PdCl(2)].
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6515
_journal_page_last               6523
_journal_paper_doi               10.1039/c1dt10289c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C31 H53 Cl2 N7 O5 Pd'
_chemical_formula_weight         781.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.852(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0962(2)
_cell_length_b                   13.0994(3)
_cell_length_c                   29.6124(6)
_cell_measurement_reflns_used    16132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6755
_cell_measurement_theta_min      2.7311
_cell_volume                     3503.26(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1057
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            60455
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.734
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5679
_reflns_number_total             8568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10289c.txt
_cod_data_source_block           jov3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.36518(2) 0.24959(2) 0.123822(8) 0.01380(7) Uani 1 1 d . . .
Cl1 Cl 0.24520(8) 0.18785(7) 0.18332(3) 0.02125(19) Uani 1 1 d . . .
Cl2 Cl 0.83442(10) 0.70638(8) 0.10456(3) 0.0321(2) Uani 1 1 d . . .
N1 N 0.4505(2) 0.3082(2) 0.07252(8) 0.0125(5) Uani 1 1 d . . .
N2 N 0.2863(2) 0.1473(2) 0.07497(8) 0.0118(5) Uani 1 1 d . . .
N3 N 0.4944(3) 0.3588(2) 0.15732(9) 0.0176(6) Uani 1 1 d . . .
N4 N 0.0392(3) 0.0715(2) 0.07970(9) 0.0160(6) Uani 1 1 d . . .
N5 N 0.2373(3) -0.0225(2) 0.09739(8) 0.0142(6) Uani 1 1 d . . .
N6 N 0.3937(3) 0.4515(2) 0.21847(9) 0.0209(6) Uani 1 1 d . . .
N7 N 0.5899(3) 0.3561(2) 0.23660(9) 0.0217(7) Uani 1 1 d . . .
O1 O 0.8798(4) 0.6911(4) 0.06127(12) 0.0903(14) Uani 1 1 d . . .
O2 O 0.7320(4) 0.6301(3) 0.11256(13) 0.0740(12) Uani 1 1 d . . .
O3 O 0.7641(3) 0.8029(2) 0.10423(13) 0.0572(10) Uani 1 1 d . . .
O4 O 0.9594(3) 0.7057(3) 0.13821(11) 0.0517(8) Uani 1 1 d . . .
C1 C 0.4146(3) 0.2670(2) 0.03092(10) 0.0122(7) Uani 1 1 d . . .
C2 C 0.4802(3) 0.3027(3) -0.00581(10) 0.0163(7) Uani 1 1 d . . .
H2 H 0.4546 0.2753 -0.0354 0.020 Uiso 1 1 calc R . .
C3 C 0.5846(3) 0.3800(3) 0.00189(11) 0.0187(7) Uani 1 1 d . . .
H3 H 0.6344 0.4034 -0.0226 0.022 Uiso 1 1 calc R . .
C4 C 0.6177(3) 0.4236(3) 0.04429(11) 0.0183(7) Uani 1 1 d . . .
H4 H 0.6874 0.4777 0.0490 0.022 Uiso 1 1 calc R . .
C5 C 0.5464(3) 0.3863(3) 0.08008(11) 0.0180(7) Uani 1 1 d . . .
C6 C 0.2922(3) 0.1885(3) 0.02907(10) 0.0160(7) Uani 1 1 d . . .
H6A H 0.1962 0.2205 0.0178 0.019 Uiso 1 1 calc R . .
H6B H 0.3113 0.1327 0.0080 0.019 Uiso 1 1 calc R . .
C7 C 0.5599(4) 0.4299(3) 0.12710(11) 0.0250(8) Uani 1 1 d . . .
H7A H 0.6656 0.4412 0.1383 0.030 Uiso 1 1 calc R . .
H7B H 0.5081 0.4964 0.1267 0.030 Uiso 1 1 calc R . .
C8 C 0.1925(3) 0.0719(3) 0.08198(10) 0.0137(6) Uani 1 1 d . . .
C9 C -0.0042(4) -0.0219(3) 0.09400(12) 0.0232(8) Uani 1 1 d . . .
H9 H -0.1037 -0.0422 0.0956 0.028 Uiso 1 1 calc R . .
C10 C 0.1157(3) -0.0801(3) 0.10534(11) 0.0216(8) Uani 1 1 d . . .
H10 H 0.1168 -0.1480 0.1167 0.026 Uiso 1 1 calc R . .
C11 C 0.4911(3) 0.3885(3) 0.20098(11) 0.0177(7) Uani 1 1 d . . .
C12 C 0.4326(4) 0.4587(3) 0.26495(11) 0.0265(8) Uani 1 1 d . . .
H12 H 0.3834 0.4984 0.2854 0.032 Uiso 1 1 calc R . .
C13 C 0.5520(4) 0.3997(3) 0.27592(11) 0.0286(9) Uani 1 1 d . . .
H13 H 0.6018 0.3896 0.3057 0.034 Uiso 1 1 calc R . .
C14 C -0.0674(3) 0.1548(3) 0.06293(12) 0.0220(8) Uani 1 1 d . . .
C15 C -0.2146(3) 0.1338(3) 0.08185(15) 0.0368(10) Uani 1 1 d . . .
H15A H -0.2574 0.0700 0.0690 0.055 Uiso 1 1 calc R . .
H15B H -0.2834 0.1901 0.0736 0.055 Uiso 1 1 calc R . .
H15C H -0.1968 0.1278 0.1150 0.055 Uiso 1 1 calc R . .
C16 C -0.0934(3) 0.1497(3) 0.01104(12) 0.0304(9) Uani 1 1 d . . .
H16A H 0.0002 0.1618 -0.0014 0.046 Uiso 1 1 calc R . .
H16B H -0.1655 0.2020 -0.0004 0.046 Uiso 1 1 calc R . .
H16C H -0.1317 0.0821 0.0016 0.046 Uiso 1 1 calc R . .
C17 C -0.0128(3) 0.2593(3) 0.08042(12) 0.0236(8) Uani 1 1 d . . .
H17A H 0.0094 0.2571 0.1136 0.035 Uiso 1 1 calc R . .
H17B H -0.0897 0.3105 0.0719 0.035 Uiso 1 1 calc R . .
H17C H 0.0770 0.2775 0.0670 0.035 Uiso 1 1 calc R . .
C18 C 0.3942(3) -0.0633(3) 0.10275(10) 0.0157(7) Uani 1 1 d . . .
C19 C 0.4877(3) -0.0050(3) 0.14085(11) 0.0222(8) Uani 1 1 d . . .
H19A H 0.4915 0.0673 0.1327 0.033 Uiso 1 1 calc R . .
H19B H 0.5883 -0.0330 0.1450 0.033 Uiso 1 1 calc R . .
H19C H 0.4431 -0.0121 0.1692 0.033 Uiso 1 1 calc R . .
C20 C 0.3911(4) -0.1759(3) 0.11519(13) 0.0294(9) Uani 1 1 d . . .
H20A H 0.3526 -0.1836 0.1445 0.044 Uiso 1 1 calc R . .
H20B H 0.4916 -0.2038 0.1173 0.044 Uiso 1 1 calc R . .
H20C H 0.3270 -0.2128 0.0917 0.044 Uiso 1 1 calc R . .
C21 C 0.4581(3) -0.0517(3) 0.05764(11) 0.0166(7) Uani 1 1 d . . .
H21A H 0.3932 -0.0860 0.0335 0.025 Uiso 1 1 calc R . .
H21B H 0.5568 -0.0827 0.0602 0.025 Uiso 1 1 calc R . .
H21C H 0.4654 0.0209 0.0503 0.025 Uiso 1 1 calc R . .
C22 C 0.2612(4) 0.5098(3) 0.19602(12) 0.0228(8) Uani 1 1 d . . .
C23 C 0.2060(4) 0.4723(3) 0.14875(13) 0.0406(11) Uani 1 1 d . . .
H23A H 0.2820 0.4844 0.1285 0.061 Uiso 1 1 calc R . .
H23B H 0.1154 0.5091 0.1373 0.061 Uiso 1 1 calc R . .
H23C H 0.1850 0.3990 0.1498 0.061 Uiso 1 1 calc R . .
C24 C 0.1351(4) 0.4928(3) 0.22544(15) 0.0378(10) Uani 1 1 d . . .
H24A H 0.0442 0.5245 0.2107 0.057 Uiso 1 1 calc R . .
H24B H 0.1618 0.5237 0.2554 0.057 Uiso 1 1 calc R . .
H24C H 0.1189 0.4194 0.2289 0.057 Uiso 1 1 calc R . .
C25 C 0.3048(4) 0.6220(3) 0.19573(13) 0.0311(9) Uani 1 1 d . . .
H25A H 0.3874 0.6308 0.1776 0.047 Uiso 1 1 calc R . .
H25B H 0.3351 0.6449 0.2270 0.047 Uiso 1 1 calc R . .
H25C H 0.2201 0.6627 0.1824 0.047 Uiso 1 1 calc R . .
C26 C 0.7135(4) 0.2795(3) 0.23547(12) 0.0264(9) Uani 1 1 d . . .
C27 C 0.8003(4) 0.2993(5) 0.19506(16) 0.0544(14) Uani 1 1 d . . .
H27A H 0.8868 0.2541 0.1972 0.082 Uiso 1 1 calc R . .
H27B H 0.8331 0.3706 0.1956 0.082 Uiso 1 1 calc R . .
H27C H 0.7366 0.2857 0.1666 0.082 Uiso 1 1 calc R . .
C28 C 0.8234(5) 0.2938(4) 0.27787(16) 0.0575(14) Uani 1 1 d . . .
H28A H 0.7757 0.2766 0.3049 0.086 Uiso 1 1 calc R . .
H28B H 0.8565 0.3651 0.2798 0.086 Uiso 1 1 calc R . .
H28C H 0.9089 0.2490 0.2762 0.086 Uiso 1 1 calc R . .
C29 C 0.6476(4) 0.1765(4) 0.2324(2) 0.0624(16) Uani 1 1 d . . .
H29A H 0.5948 0.1644 0.2589 0.094 Uiso 1 1 calc R . .
H29B H 0.7261 0.1255 0.2318 0.094 Uiso 1 1 calc R . .
H29C H 0.5780 0.1711 0.2046 0.094 Uiso 1 1 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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd N3 80.90(10) . . ?
N1 Pd N2 81.05(10) . . ?
N3 Pd N2 160.51(9) . . ?
N1 Pd Cl1 175.08(7) . . ?
N3 Pd Cl1 99.86(7) . . ?
N2 Pd Cl1 98.74(7) . . ?
O2 Cl2 O1 109.0(3) . . ?
O2 Cl2 O3 109.1(2) . . ?
O1 Cl2 O3 107.6(2) . . ?
O2 Cl2 O4 111.6(2) . . ?
O1 Cl2 O4 110.0(2) . . ?
O3 Cl2 O4 109.5(2) . . ?
C5 N1 C1 122.5(3) . . ?
C5 N1 Pd 118.8(2) . . ?
C1 N1 Pd 118.7(2) . . ?
C8 N2 C6 120.6(2) . . ?
C8 N2 Pd 123.52(19) . . ?
C6 N2 Pd 111.52(19) . . ?
C11 N3 C7 117.2(3) . . ?
C11 N3 Pd 126.2(2) . . ?
C7 N3 Pd 113.7(2) . . ?
C9 N4 C8 108.3(3) . . ?
C9 N4 C14 123.5(3) . . ?
C8 N4 C14 128.2(3) . . ?
C8 N5 C10 109.8(3) . . ?
C8 N5 C18 126.6(2) . . ?
C10 N5 C18 123.6(3) . . ?
C11 N6 C12 108.7(3) . . ?
C11 N6 C22 131.4(3) . . ?
C12 N6 C22 119.9(3) . . ?
C11 N7 C13 108.4(3) . . ?
C11 N7 C26 127.6(3) . . ?
C13 N7 C26 123.8(3) . . ?
N1 C1 C2 120.1(3) . . ?
N1 C1 C6 113.7(3) . . ?
C2 C1 C6 125.9(3) . . ?
C1 C2 C3 118.0(3) . . ?
C4 C3 C2 121.5(3) . . ?
C3 C4 C5 118.4(3) . . ?
N1 C5 C4 119.4(3) . . ?
N1 C5 C7 115.1(3) . . ?
C4 C5 C7 125.4(3) . . ?
N2 C6 C1 108.9(2) . . ?
N3 C7 C5 109.4(3) . . ?
N2 C8 N5 123.4(3) . . ?
N2 C8 N4 130.6(3) . . ?
N5 C8 N4 105.8(3) . . ?
C10 C9 N4 109.3(3) . . ?
C9 C10 N5 106.9(3) . . ?
N3 C11 N6 128.9(3) . . ?
N3 C11 N7 124.0(3) . . ?
N6 C11 N7 107.0(3) . . ?
C13 C12 N6 107.8(3) . . ?
C12 C13 N7 108.1(3) . . ?
N4 C14 C17 111.6(3) . . ?
N4 C14 C16 108.5(3) . . ?
C17 C14 C16 112.7(3) . . ?
N4 C14 C15 107.8(3) . . ?
C17 C14 C15 107.4(3) . . ?
C16 C14 C15 108.8(3) . . ?
N5 C18 C20 108.8(2) . . ?
N5 C18 C21 109.0(2) . . ?
C20 C18 C21 109.2(3) . . ?
N5 C18 C19 109.5(3) . . ?
C20 C18 C19 109.3(3) . . ?
C21 C18 C19 111.0(3) . . ?
C23 C22 N6 113.7(3) . . ?
C23 C22 C25 111.5(3) . . ?
N6 C22 C25 107.2(3) . . ?
C23 C22 C24 106.9(3) . . ?
N6 C22 C24 106.7(3) . . ?
C25 C22 C24 110.8(3) . . ?
C29 C26 N7 108.1(3) . . ?
C29 C26 C28 112.7(4) . . ?
N7 C26 C28 108.5(3) . . ?
C29 C26 C27 110.5(4) . . ?
N7 C26 C27 111.1(3) . . ?
C28 C26 C27 105.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 1.944(2) . ?
Pd N3 2.034(3) . ?
Pd N2 2.038(2) . ?
Pd Cl1 2.3256(8) . ?
Cl2 O2 1.405(3) . ?
Cl2 O1 1.407(4) . ?
Cl2 O3 1.416(3) . ?
Cl2 O4 1.419(3) . ?
N1 C5 1.346(4) . ?
N1 C1 1.349(4) . ?
N2 C8 1.339(4) . ?
N2 C6 1.469(4) . ?
N3 C11 1.354(4) . ?
N3 C7 1.466(4) . ?
N4 C9 1.368(4) . ?
N4 C8 1.387(4) . ?
N4 C14 1.504(4) . ?
N5 C8 1.364(4) . ?
N5 C10 1.382(4) . ?
N5 C18 1.514(4) . ?
N6 C11 1.358(4) . ?
N6 C12 1.383(4) . ?
N6 C22 1.513(4) . ?
N7 C11 1.369(4) . ?
N7 C13 1.377(4) . ?
N7 C26 1.510(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.511(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.379(5) . ?
C4 C5 1.395(4) . ?
C5 C7 1.496(5) . ?
C9 C10 1.340(5) . ?
C12 C13 1.342(5) . ?
C14 C17 1.526(5) . ?
C14 C16 1.528(5) . ?
C14 C15 1.537(4) . ?
C18 C20 1.521(5) . ?
C18 C21 1.527(4) . ?
C18 C19 1.533(4) . ?
C22 C23 1.512(5) . ?
C22 C25 1.523(5) . ?
C22 C24 1.537(5) . ?
C26 C29 1.476(6) . ?
C26 C28 1.521(5) . ?
C26 C27 1.533(5) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Pd N1 C5 -0.1(2) . . . . ?
N2 Pd N1 C5 -172.7(2) . . . . ?
Cl1 Pd N1 C5 99.3(9) . . . . ?
N3 Pd N1 C1 177.9(2) . . . . ?
N2 Pd N1 C1 5.3(2) . . . . ?
Cl1 Pd N1 C1 -82.7(10) . . . . ?
N1 Pd N2 C8 -174.8(2) . . . . ?
N3 Pd N2 C8 162.8(3) . . . . ?
Cl1 Pd N2 C8 0.2(2) . . . . ?
N1 Pd N2 C6 -18.28(19) . . . . ?
N3 Pd N2 C6 -40.6(4) . . . . ?
Cl1 Pd N2 C6 156.75(17) . . . . ?
N1 Pd N3 C11 169.1(3) . . . . ?
N2 Pd N3 C11 -168.5(3) . . . . ?
Cl1 Pd N3 C11 -6.0(3) . . . . ?
N1 Pd N3 C7 8.9(2) . . . . ?
N2 Pd N3 C7 31.3(4) . . . . ?
Cl1 Pd N3 C7 -166.2(2) . . . . ?
C5 N1 C1 C2 1.9(4) . . . . ?
Pd N1 C1 C2 -176.0(2) . . . . ?
C5 N1 C1 C6 -173.4(3) . . . . ?
Pd N1 C1 C6 8.7(3) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
C6 C1 C2 C3 175.8(3) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C1 N1 C5 C4 -3.2(5) . . . . ?
Pd N1 C5 C4 174.8(2) . . . . ?
C1 N1 C5 C7 173.4(3) . . . . ?
Pd N1 C5 C7 -8.7(4) . . . . ?
C3 C4 C5 N1 1.3(5) . . . . ?
C3 C4 C5 C7 -174.9(3) . . . . ?
C8 N2 C6 C1 -176.0(3) . . . . ?
Pd N2 C6 C1 26.6(3) . . . . ?
N1 C1 C6 N2 -23.1(4) . . . . ?
C2 C1 C6 N2 161.9(3) . . . . ?
C11 N3 C7 C5 -177.1(3) . . . . ?
Pd N3 C7 C5 -15.0(3) . . . . ?
N1 C5 C7 N3 15.2(4) . . . . ?
C4 C5 C7 N3 -168.5(3) . . . . ?
C6 N2 C8 N5 116.5(3) . . . . ?
Pd N2 C8 N5 -89.0(3) . . . . ?
C6 N2 C8 N4 -69.6(4) . . . . ?
Pd N2 C8 N4 84.9(4) . . . . ?
C10 N5 C8 N2 174.2(3) . . . . ?
C18 N5 C8 N2 -9.2(5) . . . . ?
C10 N5 C8 N4 -1.0(3) . . . . ?
C18 N5 C8 N4 175.5(3) . . . . ?
C9 N4 C8 N2 -174.3(3) . . . . ?
C14 N4 C8 N2 8.1(5) . . . . ?
C9 N4 C8 N5 0.5(3) . . . . ?
C14 N4 C8 N5 -177.1(3) . . . . ?
C8 N4 C9 C10 0.2(4) . . . . ?
C14 N4 C9 C10 177.9(3) . . . . ?
N4 C9 C10 N5 -0.8(4) . . . . ?
C8 N5 C10 C9 1.1(4) . . . . ?
C18 N5 C10 C9 -175.5(3) . . . . ?
C7 N3 C11 N6 80.9(4) . . . . ?
Pd N3 C11 N6 -78.7(4) . . . . ?
C7 N3 C11 N7 -100.5(4) . . . . ?
Pd N3 C11 N7 99.9(3) . . . . ?
C12 N6 C11 N3 179.2(3) . . . . ?
C22 N6 C11 N3 -1.1(6) . . . . ?
C12 N6 C11 N7 0.3(4) . . . . ?
C22 N6 C11 N7 -179.9(3) . . . . ?
C13 N7 C11 N3 -178.8(3) . . . . ?
C26 N7 C11 N3 -3.4(5) . . . . ?
C13 N7 C11 N6 0.1(4) . . . . ?
C26 N7 C11 N6 175.5(3) . . . . ?
C11 N6 C12 C13 -0.6(4) . . . . ?
C22 N6 C12 C13 179.6(3) . . . . ?
N6 C12 C13 N7 0.7(4) . . . . ?
C11 N7 C13 C12 -0.5(4) . . . . ?
C26 N7 C13 C12 -176.1(3) . . . . ?
C9 N4 C14 C17 139.4(3) . . . . ?
C8 N4 C14 C17 -43.4(4) . . . . ?
C9 N4 C14 C16 -95.9(4) . . . . ?
C8 N4 C14 C16 81.3(4) . . . . ?
C9 N4 C14 C15 21.7(4) . . . . ?
C8 N4 C14 C15 -161.1(3) . . . . ?
C8 N5 C18 C20 -172.9(3) . . . . ?
C10 N5 C18 C20 3.2(4) . . . . ?
C8 N5 C18 C21 -53.9(4) . . . . ?
C10 N5 C18 C21 122.2(3) . . . . ?
C8 N5 C18 C19 67.7(4) . . . . ?
C10 N5 C18 C19 -116.2(3) . . . . ?
C11 N6 C22 C23 16.9(5) . . . . ?
C12 N6 C22 C23 -163.4(3) . . . . ?
C11 N6 C22 C25 -106.8(4) . . . . ?
C12 N6 C22 C25 72.9(4) . . . . ?
C11 N6 C22 C24 134.5(4) . . . . ?
C12 N6 C22 C24 -45.8(4) . . . . ?
C11 N7 C26 C29 -76.3(5) . . . . ?
C13 N7 C26 C29 98.5(4) . . . . ?
C11 N7 C26 C28 161.2(4) . . . . ?
C13 N7 C26 C28 -24.0(5) . . . . ?
C11 N7 C26 C27 45.1(5) . . . . ?
C13 N7 C26 C27 -140.1(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 122.4 11.2
2 0.500 0.000 0.500 122.4 10.7
