#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022863.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_7022863
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         'C33 H36 N2 O3 Pd,C H Cl3,3(C6 H14) '
_chemical_formula_sum            'C52 H79 Cl3 N2 O3 Pd'
_chemical_formula_weight         992.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.655(6)
_cell_angle_beta                 115.655(6)
_cell_angle_gamma                115.655(6)
_cell_formula_units_Z            6
_cell_length_a                   22.469(7)
_cell_length_b                   22.469(7)
_cell_length_c                   22.469(7)
_cell_measurement_reflns_used    603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.370
_cell_measurement_theta_min      2.174
_cell_volume                     5952(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3336
_diffrn_reflns_av_sigmaI/netI    0.3312
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 3153 reflections(SADABS);Rint 0.2032 before
correction and 0.1767 after.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Disordered CHCl3 and C6H14 were omitted using the SQUEEZE option of PLATON.
The solvent accessible voids are 2022.3 3 with an estimated 1275e/cell to
be added. Six solvent CHCl3 and eighteen C6H14 molecules/unit cell
accounting for 1248e 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         0.565
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0781
_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)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                3035
_reflns_number_total             7800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50176k.txt
_cod_data_source_block           10081
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_cell_volume        5952(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7022863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 -0.00659(5) 0.55542(5) 0.47754(5) 0.02676(19) Uani 1 1 d U
O1 O -0.1209(4) 0.4205(4) 0.3331(4) 0.0266(13) Uani 1 1 d U
O2 O -0.0962(4) 0.5160(4) 0.4903(4) 0.0269(13) Uani 1 1 d U
O3 O -0.1397(5) 0.5768(5) 0.4526(5) 0.0513(17) Uani 1 1 d U
N1 N 0.0888(5) 0.6010(5) 0.4753(5) 0.0281(15) Uani 1 1 d U
N2 N 0.1216(5) 0.6930(5) 0.6298(4) 0.0316(16) Uani 1 1 d U
H2 H 0.1286 0.6901 0.6646 0.038 Uiso 1 1 d R
C1 C -0.1329(6) 0.4149(6) 0.2660(6) 0.0262(18) Uani 1 1 d U
C2 C -0.0533(7) 0.4757(6) 0.2878(6) 0.038(2) Uani 1 1 d U
C3 C -0.0726(7) 0.4621(7) 0.2104(7) 0.036(2) Uani 1 1 d U
H3 H -0.0171 0.5045 0.2255 0.043 Uiso 1 1 calc R
C4 C -0.1720(7) 0.3872(7) 0.1143(7) 0.046(2) Uani 1 1 d U
H4 H -0.1864 0.3758 0.0616 0.056 Uiso 1 1 calc R
C5 C -0.2506(7) 0.3288(6) 0.0969(6) 0.043(2) Uani 1 1 d U
H5 H -0.3191 0.2773 0.0309 0.051 Uiso 1 1 calc R
C6 C -0.2346(7) 0.3417(6) 0.1702(6) 0.038(2) Uani 1 1 d U
C7 C -0.3228(6) 0.2759(7) 0.1435(6) 0.037(2) Uani 1 1 d U
C8 C -0.3255(7) 0.3169(6) 0.2088(6) 0.039(2) Uani 1 1 d U
H8 H -0.2661 0.3870 0.2747 0.047 Uiso 1 1 calc R
C9 C -0.4112(7) 0.2587(7) 0.1801(7) 0.044(2) Uani 1 1 d U
H9 H -0.4111 0.2885 0.2258 0.053 Uiso 1 1 calc R
C10 C -0.4993(7) 0.1557(7) 0.0840(7) 0.055(3) Uani 1 1 d U
H10 H -0.5600 0.1158 0.0630 0.066 Uiso 1 1 calc R
C11 C -0.4977(7) 0.1130(8) 0.0209(7) 0.055(3) Uani 1 1 d U
H11 H -0.5559 0.0415 -0.0417 0.066 Uiso 1 1 calc R
C12 C -0.4141(7) 0.1702(6) 0.0445(6) 0.048(2) Uani 1 1 d U
H12 H -0.4173 0.1400 -0.0040 0.058 Uiso 1 1 calc R
C13 C 0.0587(6) 0.5537(6) 0.3872(7) 0.0313(18) Uani 1 1 d U
C14 C 0.1270(7) 0.5839(7) 0.3917(7) 0.045(2) Uani 1 1 d U
H14 H 0.1044 0.5500 0.3300 0.054 Uiso 1 1 calc R
C15 C 0.2360(7) 0.6675(7) 0.4881(7) 0.050(3) Uani 1 1 d U
H15 H 0.2856 0.6875 0.4919 0.060 Uiso 1 1 calc R
C16 C 0.2614(7) 0.7154(7) 0.5740(7) 0.049(2) Uani 1 1 d U
H16 H 0.3315 0.7755 0.6398 0.058 Uiso 1 1 calc R
C17 C 0.1878(7) 0.6780(7) 0.5665(7) 0.043(2) Uani 1 1 d U
C18 C 0.2106(6) 0.7174(6) 0.6550(6) 0.039(2) Uani 1 1 d U
H18 H 0.2108 0.6768 0.6625 0.047 Uiso 1 1 calc R
C19 C 0.1400(6) 0.7768(6) 0.6799(6) 0.033(2) Uani 1 1 d U
C20 C 0.1216(7) 0.8073(6) 0.6362(6) 0.042(2) Uani 1 1 d U
C21 C 0.1461(6) 0.8912(6) 0.6923(7) 0.040(2) Uani 1 1 d U
H21 H 0.1396 0.9157 0.6674 0.048 Uiso 1 1 calc R
C22 C 0.1786(7) 0.9407(7) 0.7800(7) 0.051(3) Uani 1 1 d U
H22 H 0.1938 0.9980 0.8149 0.061 Uiso 1 1 calc R
C23 C 0.1900(7) 0.9080(7) 0.8196(7) 0.048(2) Uani 1 1 d U
H23 H 0.2100 0.9405 0.8799 0.058 Uiso 1 1 calc R
C24 C 0.1715(6) 0.8268(6) 0.7693(6) 0.035(2) Uani 1 1 d U
C25 C 0.3136(6) 0.8278(6) 0.7562(6) 0.046(2) Uani 1 1 d U
H25A H 0.3672 0.8388 0.7698 0.068 Uiso 1 1 calc R
H25B H 0.3242 0.8449 0.8105 0.068 Uiso 1 1 calc R
H25C H 0.3165 0.8715 0.7540 0.068 Uiso 1 1 calc R
C26 C 0.0831(6) 0.7541(6) 0.5375(6) 0.037(2) Uani 1 1 d U
H26 H 0.0494 0.6846 0.4989 0.045 Uiso 1 1 calc R
C27 C 0.1787(7) 0.7876(6) 0.8120(6) 0.038(2) Uani 1 1 d U
H27 H 0.1930 0.7523 0.7895 0.046 Uiso 1 1 calc R
C28 C 0.0016(7) 0.7409(6) 0.4705(6) 0.048(2) Uani 1 1 d U
H28A H -0.0552 0.7021 0.4572 0.071 Uiso 1 1 calc R
H28B H -0.0242 0.7040 0.4054 0.071 Uiso 1 1 calc R
H28C H 0.0333 0.8083 0.5069 0.071 Uiso 1 1 calc R
C29 C 0.1730(7) 0.8134(7) 0.5576(7) 0.050(2) Uani 1 1 d U
H29A H 0.1957 0.8740 0.5793 0.076 Uiso 1 1 calc R
H29B H 0.1500 0.7690 0.4948 0.076 Uiso 1 1 calc R
H29C H 0.2298 0.8345 0.6116 0.076 Uiso 1 1 calc R
C30 C 0.2665(7) 0.8764(6) 0.9302(6) 0.046(2) Uani 1 1 d U
H30A H 0.3242 0.9364 0.9574 0.069 Uiso 1 1 calc R
H30B H 0.2885 0.8555 0.9549 0.069 Uiso 1 1 calc R
H30C H 0.2424 0.8934 0.9533 0.069 Uiso 1 1 calc R
C31 C 0.0764(7) 0.7091(7) 0.7691(7) 0.054(3) Uani 1 1 d U
H31A H 0.0559 0.7390 0.7819 0.081 Uiso 1 1 calc R
H31B H 0.0857 0.6920 0.8031 0.081 Uiso 1 1 calc R
H31C H 0.0232 0.6470 0.6954 0.081 Uiso 1 1 calc R
C32 C -0.1442(7) 0.5332(7) 0.4740(7) 0.039(2) Uani 1 1 d U
C33 C -0.2080(7) 0.5012(7) 0.4871(8) 0.060(3) Uani 1 1 d U
H33A H -0.1655 0.5571 0.5588 0.090 Uiso 1 1 calc R
H33B H -0.2339 0.4406 0.4676 0.090 Uiso 1 1 calc R
H33C H -0.2657 0.4852 0.4436 0.090 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'
Pd Pd -0.9988 1.0072 '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'
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_3
O1 Pd1 N1 92.5(2) .
O1 Pd1 O2 91.2(2) .
N1 Pd1 O2 176.1(2) .
O1 Pd1 N2 173.4(2) .
N1 Pd1 N2 83.4(3) .
O2 Pd1 N2 92.8(2) .
O1 Pd1 Pd1 85.34(14) 4_566
N1 Pd1 Pd1 101.40(19) 4_566
O2 Pd1 Pd1 77.48(15) 4_566
N2 Pd1 Pd1 90.37(18) 4_566
C1 O1 Pd1 118.5(4) .
C32 O2 Pd1 120.0(5) .
C17 N1 C13 120.6(7) .
C17 N1 Pd1 115.1(5) .
C13 N1 Pd1 124.1(6) .
C19 N2 C18 117.6(6) .
C19 N2 Pd1 124.2(5) .
C18 N2 Pd1 104.5(4) .
C19 N2 H2 96.0 .
C18 N2 H2 97.0 .
Pd1 N2 H2 114.2 .
O1 C1 C2 123.3(7) .
O1 C1 C6 115.5(7) .
C2 C1 C6 121.3(8) .
C1 C2 C3 120.0(8) .
C1 C2 C13 125.1(7) .
C3 C2 C13 114.7(8) .
C4 C3 C2 119.7(8) .
C4 C3 H3 120.1 .
C2 C3 H3 120.1 .
C3 C4 C5 117.8(8) .
C3 C4 H4 121.1 .
C5 C4 H4 121.1 .
C6 C5 C4 123.8(8) .
C6 C5 H5 118.1 .
C4 C5 H5 118.1 .
C5 C6 C1 117.2(8) .
C5 C6 C7 119.2(8) .
C1 C6 C7 123.4(7) .
C8 C7 C12 117.6(8) .
C8 C7 C6 120.9(8) .
C12 C7 C6 121.0(8) .
C9 C8 C7 121.5(9) .
C9 C8 H8 119.3 .
C7 C8 H8 119.3 .
C8 C9 C10 120.4(9) .
C8 C9 H9 119.8 .
C10 C9 H9 119.8 .
C11 C10 C9 119.4(10) .
C11 C10 H10 120.3 .
C9 C10 H10 120.3 .
C10 C11 C12 122.2(10) .
C10 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C7 118.6(9) .
C11 C12 H12 120.7 .
C7 C12 H12 120.7 .
C14 C13 N1 120.4(8) .
C14 C13 C2 121.5(8) .
N1 C13 C2 117.6(7) .
C13 C14 C15 122.2(8) .
C13 C14 H14 118.9 .
C15 C14 H14 118.9 .
C16 C15 C14 114.4(8) .
C16 C15 H15 122.8 .
C14 C15 H15 122.8 .
C17 C16 C15 121.8(9) .
C17 C16 H16 119.1 .
C15 C16 H16 119.1 .
N1 C17 C16 120.2(8) .
N1 C17 C18 115.9(8) .
C16 C17 C18 123.9(8) .
C17 C18 C25 115.5(7) .
C17 C18 N2 110.0(7) .
C25 C18 N2 112.5(7) .
C17 C18 H18 106.0 .
C25 C18 H18 106.0 .
N2 C18 H18 106.0 .
C24 C19 N2 120.1(7) .
C24 C19 C20 118.8(8) .
N2 C19 C20 121.1(7) .
C21 C20 C19 116.6(8) .
C21 C20 C26 121.3(8) .
C19 C20 C26 122.0(8) .
C22 C21 C20 124.1(8) .
C22 C21 H21 117.9 .
C20 C21 H21 117.9 .
C21 C22 C23 120.0(9) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C22 C23 C24 118.7(8) .
C22 C23 H23 120.7 .
C24 C23 H23 120.7 .
C19 C24 C23 121.5(8) .
C19 C24 C27 120.8(7) .
C23 C24 C27 117.5(7) .
C18 C25 H25A 109.5 .
C18 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C18 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C20 C26 C29 110.7(7) .
C20 C26 C28 110.9(7) .
C29 C26 C28 110.6(7) .
C20 C26 H26 108.2 .
C29 C26 H26 108.2 .
C28 C26 H26 108.2 .
C30 C27 C31 109.2(7) .
C30 C27 C24 112.0(6) .
C31 C27 C24 111.5(7) .
C30 C27 H27 108.0 .
C31 C27 H27 108.0 .
C24 C27 H27 108.0 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C27 C31 H31A 109.5 .
C27 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C27 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
O3 C32 O2 125.4(8) .
O3 C32 C33 119.6(8) .
O2 C32 C33 115.0(8) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O1 1.959(5) .
Pd1 N1 1.971(6) .
Pd1 O2 2.025(5) .
Pd1 N2 2.038(6) .
Pd1 Pd1 3.1409(15) 4_566
O1 C1 1.350(8) .
O2 C32 1.260(9) .
O3 C32 1.250(9) .
N1 C17 1.338(10) .
N1 C13 1.378(9) .
N2 C19 1.440(9) .
N2 C18 1.557(10) .
N2 H2 0.7658 .
C1 C2 1.359(10) .
C1 C6 1.407(11) .
C2 C3 1.443(10) .
C2 C13 1.523(11) .
C3 C4 1.381(11) .
C3 H3 0.9500 .
C4 C5 1.395(11) .
C4 H4 0.9500 .
C5 C6 1.382(10) .
C5 H5 0.9500 .
C6 C7 1.462(11) .
C7 C8 1.401(11) .
C7 C12 1.432(11) .
C8 C9 1.359(11) .
C8 H8 0.9500 .
C9 C10 1.394(12) .
C9 H9 0.9500 .
C10 C11 1.352(12) .
C10 H10 0.9500 .
C11 C12 1.385(12) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.314(10) .
C14 C15 1.456(11) .
C14 H14 0.9500 .
C15 C16 1.387(11) .
C15 H15 0.9500 .
C16 C17 1.380(11) .
C16 H16 0.9500 .
C17 C18 1.484(11) .
C18 C25 1.505(10) .
C18 H18 1.0000 .
C19 C24 1.386(10) .
C19 C20 1.443(10) .
C20 C21 1.374(10) .
C20 C26 1.497(11) .
C21 C22 1.344(11) .
C21 H21 0.9500 .
C22 C23 1.389(11) .
C22 H22 0.9500 .
C23 C24 1.391(10) .
C23 H23 0.9500 .
C24 C27 1.561(10) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C29 1.554(11) .
C26 C28 1.569(10) .
C26 H26 1.0000 .
C27 C30 1.548(10) .
C27 C31 1.558(11) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.522(11) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 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 0.77 2.44 3.001(8) 131.4 4_566
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 -42.5(5) .
O2 Pd1 O1 C1 138.9(5) .
Pd1 Pd1 O1 C1 -143.7(5) 4_566
O1 Pd1 O2 C32 -90.9(6) .
N2 Pd1 O2 C32 94.4(6) .
Pd1 Pd1 O2 C32 -175.9(6) 4_566
O1 Pd1 N1 C17 -157.5(6) .
N2 Pd1 N1 C17 17.3(6) .
Pd1 Pd1 N1 C17 -71.7(6) 4_566
O1 Pd1 N1 C13 17.0(6) .
N2 Pd1 N1 C13 -168.2(6) .
Pd1 Pd1 N1 C13 102.8(6) 4_566
N1 Pd1 N2 C19 111.3(6) .
O2 Pd1 N2 C19 -69.7(6) .
Pd1 Pd1 N2 C19 -147.2(6) 4_566
N1 Pd1 N2 C18 -27.6(5) .
O2 Pd1 N2 C18 151.4(5) .
Pd1 Pd1 N2 C18 73.9(4) 4_566
Pd1 O1 C1 C2 38.3(9) .
Pd1 O1 C1 C6 -141.2(6) .
O1 C1 C2 C3 177.3(7) .
C6 C1 C2 C3 -3.2(12) .
O1 C1 C2 C13 3.3(12) .
C6 C1 C2 C13 -177.2(7) .
C1 C2 C3 C4 -0.1(12) .
C13 C2 C3 C4 174.5(7) .
C2 C3 C4 C5 1.7(13) .
C3 C4 C5 C6 0.0(13) .
C4 C5 C6 C1 -3.1(13) .
C4 C5 C6 C7 -179.8(8) .
O1 C1 C6 C5 -175.8(7) .
C2 C1 C6 C5 4.7(12) .
O1 C1 C6 C7 0.7(11) .
C2 C1 C6 C7 -178.8(8) .
C5 C6 C7 C8 -134.4(8) .
C1 C6 C7 C8 49.1(12) .
C5 C6 C7 C12 37.3(12) .
C1 C6 C7 C12 -139.2(9) .
C12 C7 C8 C9 0.6(12) .
C6 C7 C8 C9 172.5(7) .
C7 C8 C9 C10 0.1(13) .
C8 C9 C10 C11 2.4(14) .
C9 C10 C11 C12 -5.9(15) .
C10 C11 C12 C7 6.6(14) .
C8 C7 C12 C11 -3.8(12) .
C6 C7 C12 C11 -175.7(8) .
C17 N1 C13 C14 -0.4(12) .
Pd1 N1 C13 C14 -174.6(6) .
C17 N1 C13 C2 -172.8(7) .
Pd1 N1 C13 C2 13.0(9) .
C1 C2 C13 C14 156.3(8) .
C3 C2 C13 C14 -18.0(11) .
C1 C2 C13 N1 -31.4(12) .
C3 C2 C13 N1 154.3(7) .
N1 C13 C14 C15 -0.1(13) .
C2 C13 C14 C15 172.0(8) .
C13 C14 C15 C16 -3.3(13) .
C14 C15 C16 C17 7.3(14) .
C13 N1 C17 C16 4.5(13) .
Pd1 N1 C17 C16 179.2(7) .
C13 N1 C17 C18 -175.0(7) .
Pd1 N1 C17 C18 -0.3(10) .
C15 C16 C17 N1 -8.2(14) .
C15 C16 C17 C18 171.2(9) .
N1 C17 C18 C25 -152.4(8) .
C16 C17 C18 C25 28.1(13) .
N1 C17 C18 N2 -23.8(11) .
C16 C17 C18 N2 156.8(8) .
C19 N2 C18 C17 -107.9(8) .
Pd1 N2 C18 C17 34.3(7) .
C19 N2 C18 C25 22.4(10) .
Pd1 N2 C18 C25 164.5(6) .
C18 N2 C19 C24 -94.6(9) .
Pd1 N2 C19 C24 131.2(7) .
C18 N2 C19 C20 88.2(9) .
Pd1 N2 C19 C20 -45.9(10) .
C24 C19 C20 C21 5.8(12) .
N2 C19 C20 C21 -177.0(7) .
C24 C19 C20 C26 -177.3(8) .
N2 C19 C20 C26 -0.1(13) .
C19 C20 C21 C22 -4.8(13) .
C26 C20 C21 C22 178.3(9) .
C20 C21 C22 C23 0.5(15) .
C21 C22 C23 C24 2.8(14) .
N2 C19 C24 C23 180.0(7) .
C20 C19 C24 C23 -2.8(13) .
N2 C19 C24 C27 -5.2(12) .
C20 C19 C24 C27 172.0(8) .
C22 C23 C24 C19 -1.6(14) .
C22 C23 C24 C27 -176.5(8) .
C21 C20 C26 C29 79.5(10) .
C19 C20 C26 C29 -97.3(9) .
C21 C20 C26 C28 -43.6(11) .
C19 C20 C26 C28 139.6(8) .
C19 C24 C27 C30 147.1(8) .
C23 C24 C27 C30 -37.9(11) .
C19 C24 C27 C31 -90.2(10) .
C23 C24 C27 C31 84.8(9) .
Pd1 O2 C32 O3 -2.4(12) .
Pd1 O2 C32 C33 -179.4(5) .
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 -0.012 -0.012 -0.012 2020 1275 ' '
