#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022859.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_7022859
loop_
_publ_author_name
'Adeyi, Okoh'
'Cross, Warren B.'
'Forrest, Gregory'
'Godfrey, Luke'
'Hope, Eric G.'
'McLeod, Andrew'
'Singh, Amandeep'
'Singh, Kuldip'
'Solan, Gregory A.'
'Wang, Yining'
'Wright, Luka A.'
_publ_section_title
;
 From discrete monomeric complexes to hydrogen-bonded dimeric assemblies
 based on sterically encumbered square planar palladium(II) ONN-pincers.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7710
_journal_page_last               7723
_journal_paper_doi               10.1039/c3dt50176k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C30 H31 Cl N2 O Pd ,C9 H21,H2 O'
_chemical_formula_sum            'C39 H54 Cl N2 O2 Pd'
_chemical_formula_weight         724.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.595(3)
_cell_angle_beta                 95.184(3)
_cell_angle_gamma                105.297(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5900(16)
_cell_length_b                   10.9142(16)
_cell_length_c                   14.160(2)
_cell_measurement_reflns_used    663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.280
_cell_measurement_theta_min      2.336
_cell_volume                     1568.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12345
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 3620 reflections(SADABS);Rint 0.1385 before
correction and 0.0480 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
Disordered C6H14 and H2O were omitted using the SQUEEZE option of PLATON.
The solvent accessible voids are 380.1 3 with an estimated 169e/cell to be
added. Three solvent C6H14 and two H2O molecules/unit cell accounting for
169e were included in the formula, FWt, (000) and density calculations.
PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34.
;
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3959
_reflns_number_total             6069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50176k.txt
_cod_data_source_block           10016
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.96438(4) 0.85194(4) 0.52445(3) 0.02224(14) Uani 1 1 d .
Cl1 Cl 1.18222(13) 0.85959(13) 0.51716(10) 0.0285(3) Uani 1 1 d .
O1 O 1.0004(4) 0.9303(3) 0.6580(3) 0.0275(9) Uani 1 1 d .
N1 N 0.7744(4) 0.8350(4) 0.5256(3) 0.0275(11) Uani 1 1 d .
N2 N 0.9162(4) 0.7983(4) 0.3817(3) 0.0247(11) Uani 1 1 d .
H2 H 0.9666 0.8967 0.3779 0.030 Uiso 1 1 d R
C1 C 0.9234(6) 0.8720(5) 0.7186(4) 0.0320(14) Uani 1 1 d .
C2 C 0.7834(6) 0.8257(5) 0.6991(4) 0.0340(15) Uani 1 1 d .
C3 C 0.7082(7) 0.7677(6) 0.7698(5) 0.0474(18) Uani 1 1 d .
H3 H 0.6152 0.7376 0.7564 0.057 Uiso 1 1 calc R
C4 C 0.7666(8) 0.7538(6) 0.8577(5) 0.053(2) Uani 1 1 d .
H4 H 0.7138 0.7125 0.9039 0.063 Uiso 1 1 calc R
C5 C 0.9010(7) 0.7991(6) 0.8801(5) 0.0463(18) Uani 1 1 d .
H5 H 0.9392 0.7898 0.9418 0.056 Uiso 1 1 calc R
C6 C 0.9823(6) 0.8586(6) 0.8131(4) 0.0370(16) Uani 1 1 d .
C7 C 1.1264(6) 0.9123(6) 0.8370(4) 0.0352(15) Uani 1 1 d .
C8 C 1.1740(7) 0.9798(6) 0.9239(5) 0.0465(18) Uani 1 1 d .
H8 H 1.1132 0.9918 0.9665 0.056 Uiso 1 1 calc R
C9 C 1.3064(8) 1.0298(8) 0.9504(5) 0.062(2) Uani 1 1 d .
H9 H 1.3370 1.0756 1.0103 0.075 Uiso 1 1 calc R
C10 C 1.3946(8) 1.0120(7) 0.8878(5) 0.064(2) Uani 1 1 d .
H10 H 1.4864 1.0465 0.9052 0.077 Uiso 1 1 calc R
C11 C 1.3517(7) 0.9456(7) 0.8014(5) 0.054(2) Uani 1 1 d .
H11 H 1.4128 0.9334 0.7591 0.065 Uiso 1 1 calc R
C12 C 1.2170(7) 0.8964(6) 0.7767(4) 0.0428(17) Uani 1 1 d .
H12 H 1.1866 0.8507 0.7167 0.051 Uiso 1 1 calc R
C13 C 0.7151(6) 0.8380(5) 0.6061(5) 0.0327(15) Uani 1 1 d .
C14 C 0.5842(6) 0.8475(6) 0.5980(5) 0.0417(17) Uani 1 1 d .
H14 H 0.5418 0.8552 0.6534 0.050 Uiso 1 1 calc R
C15 C 0.5181(6) 0.8454(6) 0.5090(6) 0.0473(19) Uani 1 1 d .
H15 H 0.4301 0.8519 0.5035 0.057 Uiso 1 1 calc R
C16 C 0.5785(6) 0.8342(5) 0.4283(5) 0.0381(16) Uani 1 1 d .
H16 H 0.5327 0.8290 0.3667 0.046 Uiso 1 1 calc R
C17 C 0.7085(5) 0.8307(5) 0.4403(4) 0.0291(14) Uani 1 1 d .
C18 C 0.7821(5) 0.8181(5) 0.3550(4) 0.0312(14) Uani 1 1 d .
H18A H 0.7291 0.7453 0.3118 0.037 Uiso 1 1 calc R
H18B H 0.7926 0.8960 0.3200 0.037 Uiso 1 1 calc R
C19 C 0.9396(6) 0.6824(5) 0.3429(4) 0.0306(14) Uani 1 1 d .
C20 C 1.0410(6) 0.6913(5) 0.2859(4) 0.0301(14) Uani 1 1 d .
C21 C 1.0630(7) 0.5778(6) 0.2483(5) 0.0476(18) Uani 1 1 d .
H21 H 1.1321 0.5826 0.2091 0.057 Uiso 1 1 calc R
C22 C 0.9884(8) 0.4633(7) 0.2665(6) 0.073(3) Uani 1 1 d .
H22 H 1.0039 0.3879 0.2395 0.088 Uiso 1 1 calc R
C23 C 0.8884(8) 0.4551(7) 0.3252(5) 0.066(2) Uani 1 1 d .
H23 H 0.8367 0.3734 0.3378 0.079 Uiso 1 1 calc R
C24 C 0.8615(6) 0.5622(5) 0.3659(4) 0.0384(16) Uani 1 1 d .
C25 C 1.1261(5) 0.8174(5) 0.2577(4) 0.0311(14) Uani 1 1 d .
H25 H 1.1157 0.8862 0.3030 0.037 Uiso 1 1 calc R
C26 C 1.0788(7) 0.8452(7) 0.1579(5) 0.061(2) Uani 1 1 d .
H26A H 1.0806 0.7754 0.1125 0.092 Uiso 1 1 calc R
H26B H 1.1368 0.9249 0.1404 0.092 Uiso 1 1 calc R
H26C H 0.9887 0.8532 0.1568 0.092 Uiso 1 1 calc R
C27 C 1.2721(6) 0.8211(7) 0.2665(5) 0.060(2) Uani 1 1 d .
H27A H 1.2962 0.7902 0.3277 0.091 Uiso 1 1 calc R
H27B H 1.3251 0.9088 0.2628 0.091 Uiso 1 1 calc R
H27C H 1.2885 0.7666 0.2147 0.091 Uiso 1 1 calc R
C28 C 0.7544(7) 0.5433(6) 0.4312(5) 0.0498(19) Uani 1 1 d .
H28 H 0.7463 0.6300 0.4504 0.060 Uiso 1 1 calc R
C29 C 0.6192(8) 0.4682(8) 0.3800(7) 0.107(4) Uani 1 1 d .
H29A H 0.6042 0.5038 0.3190 0.161 Uiso 1 1 calc R
H29B H 0.5497 0.4745 0.4197 0.161 Uiso 1 1 calc R
H29C H 0.6179 0.3786 0.3689 0.161 Uiso 1 1 calc R
C30 C 0.7907(9) 0.4853(8) 0.5229(6) 0.096(3) Uani 1 1 d .
H30A H 0.8085 0.4035 0.5071 0.143 Uiso 1 1 calc R
H30B H 0.7175 0.4719 0.5623 0.143 Uiso 1 1 calc R
H30C H 0.8694 0.5434 0.5579 0.143 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'
O O 0.0106 0.0060 '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'
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
N1 Pd1 O1 90.92(17) . .
N1 Pd1 N2 84.59(18) . .
O1 Pd1 N2 170.17(16) . .
N1 Pd1 Cl1 176.34(14) . .
O1 Pd1 Cl1 92.07(11) . .
N2 Pd1 Cl1 92.77(13) . .
N1 Pd1 Pd1 94.55(13) . 2_776
O1 Pd1 Pd1 82.10(10) . 2_776
N2 Pd1 Pd1 89.52(12) . 2_776
Cl1 Pd1 Pd1 87.95(4) . 2_776
N1 Pd1 H2 94.1 . .
O1 Pd1 H2 143.1 . .
N2 Pd1 H2 29.4 . .
Cl1 Pd1 H2 84.7 . .
Pd1 Pd1 H2 61.1 2_776 .
C1 O1 Pd1 116.0(3) . .
C17 N1 C13 121.3(5) . .
C17 N1 Pd1 114.9(4) . .
C13 N1 Pd1 123.7(4) . .
C19 N2 C18 116.8(4) . .
C19 N2 Pd1 119.9(3) . .
C18 N2 Pd1 106.9(3) . .
C19 N2 H2 132.0 . .
C18 N2 H2 93.6 . .
Pd1 N2 H2 80.3 . .
O1 C1 C2 123.9(5) . .
O1 C1 C6 118.3(5) . .
C2 C1 C6 117.8(6) . .
C3 C2 C1 119.9(6) . .
C3 C2 C13 118.6(6) . .
C1 C2 C13 121.5(5) . .
C4 C3 C2 121.1(6) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 120.9(6) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.3(6) . .
C5 C6 C7 121.8(6) . .
C1 C6 C7 118.9(5) . .
C12 C7 C8 117.7(6) . .
C12 C7 C6 122.8(6) . .
C8 C7 C6 119.6(6) . .
C9 C8 C7 122.0(7) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C10 118.7(7) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 121.1(7) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 118.7(7) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C7 C12 C11 121.8(6) . .
C7 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
N1 C13 C14 118.2(6) . .
N1 C13 C2 120.8(5) . .
C14 C13 C2 121.0(6) . .
C15 C14 C13 119.6(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C16 C15 C14 120.7(6) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 117.4(6) . .
C15 C16 H16 121.3 . .
C17 C16 H16 121.3 . .
N1 C17 C16 122.7(6) . .
N1 C17 C18 116.6(5) . .
C16 C17 C18 120.7(6) . .
N2 C18 C17 113.0(5) . .
N2 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
N2 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C24 121.4(5) . .
C20 C19 N2 118.8(5) . .
C24 C19 N2 119.7(5) . .
C19 C20 C21 118.4(5) . .
C19 C20 C25 123.5(5) . .
C21 C20 C25 118.0(5) . .
C22 C21 C20 121.5(6) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.7(7) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 122.3(7) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C24 C19 116.6(6) . .
C23 C24 C28 118.3(6) . .
C19 C24 C28 125.1(5) . .
C20 C25 C26 110.9(5) . .
C20 C25 C27 111.8(5) . .
C26 C25 C27 111.4(5) . .
C20 C25 H25 107.5 . .
C26 C25 H25 107.5 . .
C27 C25 H25 107.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 C30 112.0(6) . .
C24 C28 C29 112.0(6) . .
C30 C28 C29 112.6(7) . .
C24 C28 H28 106.6 . .
C30 C28 H28 106.6 . .
C29 C28 H28 106.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.973(4) .
Pd1 O1 2.001(4) .
Pd1 N2 2.058(4) .
Pd1 Cl1 2.2982(14) .
Pd1 Pd1 3.2412(10) 2_776
Pd1 H2 2.1539 .
O1 C1 1.307(6) .
N1 C17 1.332(7) .
N1 C13 1.353(7) .
N2 C19 1.446(6) .
N2 C18 1.510(7) .
N2 H2 1.0721 .
C1 C2 1.431(8) .
C1 C6 1.454(8) .
C2 C3 1.404(8) .
C2 C13 1.474(8) .
C3 C4 1.373(9) .
C3 H3 0.9500 .
C4 C5 1.380(9) .
C4 H4 0.9500 .
C5 C6 1.404(8) .
C5 H5 0.9500 .
C6 C7 1.485(8) .
C7 C12 1.380(8) .
C7 C8 1.386(8) .
C8 C9 1.374(9) .
C8 H8 0.9500 .
C9 C10 1.387(10) .
C9 H9 0.9500 .
C10 C11 1.369(9) .
C10 H10 0.9500 .
C11 C12 1.391(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.412(8) .
C14 C15 1.382(9) .
C14 H14 0.9500 .
C15 C16 1.375(8) .
C15 H15 0.9500 .
C16 C17 1.382(7) .
C16 H16 0.9500 .
C17 C18 1.515(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.387(8) .
C19 C24 1.423(8) .
C20 C21 1.410(8) .
C20 C25 1.524(8) .
C21 C22 1.341(9) .
C21 H21 0.9500 .
C22 C23 1.392(9) .
C22 H22 0.9500 .
C23 C24 1.387(8) .
C23 H23 0.9500 .
C24 C28 1.506(8) .
C25 C26 1.527(8) .
C25 C27 1.530(8) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.532(9) .
C28 C29 1.545(10) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 1.07 1.93 2.956(6) 159.3 2_776
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
N1 Pd1 O1 C1 47.1(4) .
Cl1 Pd1 O1 C1 -130.8(4) .
Pd1 Pd1 O1 C1 141.6(4) 2_776
O1 Pd1 N1 C17 155.5(4) .
N2 Pd1 N1 C17 -15.8(4) .
Pd1 Pd1 N1 C17 73.3(4) 2_776
O1 Pd1 N1 C13 -19.3(4) .
N2 Pd1 N1 C13 169.5(4) .
Pd1 Pd1 N1 C13 -101.4(4) 2_776
N1 Pd1 N2 C19 -118.4(4) .
Cl1 Pd1 N2 C19 59.0(4) .
Pd1 Pd1 N2 C19 146.9(4) 2_776
N1 Pd1 N2 C18 17.5(3) .
Cl1 Pd1 N2 C18 -165.0(3) .
Pd1 Pd1 N2 C18 -77.1(3) 2_776
Pd1 O1 C1 C2 -44.7(6) .
Pd1 O1 C1 C6 138.3(4) .
O1 C1 C2 C3 -178.0(5) .
C6 C1 C2 C3 -1.0(8) .
O1 C1 C2 C13 1.6(8) .
C6 C1 C2 C13 178.6(5) .
C1 C2 C3 C4 -0.3(9) .
C13 C2 C3 C4 -179.9(6) .
C2 C3 C4 C5 1.5(10) .
C3 C4 C5 C6 -1.1(10) .
C4 C5 C6 C1 -0.3(9) .
C4 C5 C6 C7 177.6(6) .
O1 C1 C6 C5 178.4(5) .
C2 C1 C6 C5 1.3(8) .
O1 C1 C6 C7 0.5(8) .
C2 C1 C6 C7 -176.6(5) .
C5 C6 C7 C12 137.0(6) .
C1 C6 C7 C12 -45.1(8) .
C5 C6 C7 C8 -41.9(8) .
C1 C6 C7 C8 136.0(6) .
C12 C7 C8 C9 -0.1(10) .
C6 C7 C8 C9 178.9(6) .
C7 C8 C9 C10 0.1(11) .
C8 C9 C10 C11 -0.3(12) .
C9 C10 C11 C12 0.4(12) .
C8 C7 C12 C11 0.2(9) .
C6 C7 C12 C11 -178.8(6) .
C10 C11 C12 C7 -0.3(11) .
C17 N1 C13 C14 -5.4(8) .
Pd1 N1 C13 C14 169.0(4) .
C17 N1 C13 C2 171.9(5) .
Pd1 N1 C13 C2 -13.7(7) .
C3 C2 C13 N1 -148.9(5) .
C1 C2 C13 N1 31.5(8) .
C3 C2 C13 C14 28.3(8) .
C1 C2 C13 C14 -151.3(5) .
N1 C13 C14 C15 4.0(8) .
C2 C13 C14 C15 -173.2(5) .
C13 C14 C15 C16 0.1(9) .
C14 C15 C16 C17 -2.8(9) .
C13 N1 C17 C16 2.7(8) .
Pd1 N1 C17 C16 -172.2(4) .
C13 N1 C17 C18 -175.7(5) .
Pd1 N1 C17 C18 9.4(6) .
C15 C16 C17 N1 1.5(8) .
C15 C16 C17 C18 179.8(5) .
C19 N2 C18 C17 120.3(5) .
Pd1 N2 C18 C17 -17.3(5) .
N1 C17 C18 N2 6.2(7) .
C16 C17 C18 N2 -172.3(5) .
C18 N2 C19 C20 120.3(6) .
Pd1 N2 C19 C20 -107.8(5) .
C18 N2 C19 C24 -61.6(7) .
Pd1 N2 C19 C24 70.2(6) .
C24 C19 C20 C21 2.0(9) .
N2 C19 C20 C21 -180.0(5) .
C24 C19 C20 C25 179.0(5) .
N2 C19 C20 C25 -3.0(8) .
C19 C20 C21 C22 0.0(10) .
C25 C20 C21 C22 -177.2(7) .
C20 C21 C22 C23 -1.1(12) .
C21 C22 C23 C24 0.3(13) .
C22 C23 C24 C19 1.5(11) .
C22 C23 C24 C28 -177.8(8) .
C20 C19 C24 C23 -2.7(9) .
N2 C19 C24 C23 179.3(6) .
C20 C19 C24 C28 176.6(6) .
N2 C19 C24 C28 -1.5(9) .
C19 C20 C25 C26 -99.1(7) .
C21 C20 C25 C26 77.9(7) .
C19 C20 C25 C27 136.0(6) .
C21 C20 C25 C27 -47.1(7) .
C23 C24 C28 C30 66.8(9) .
C19 C24 C28 C30 -112.4(8) .
C23 C24 C28 C29 -60.8(9) .
C19 C24 C28 C29 119.9(7) .
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
_platon_squeeze_void_content
1 -0.001 0.500 0.000 377 169 ' '
