#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105594.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_4105594
loop_
_publ_author_name
'Tae Hwan Noh'
'Eunjung Heo'
'Kang Hyun Park'
'Ok-Sang Jung'
_publ_section_title
;
 Motion of an Isolated Water Molecule within a Flexible Coordination Cage:
 Structural Properties and Catalytic Effects of Ionic Palladium(II)
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1236
_journal_page_last               1239
_journal_paper_doi               10.1021/ja1093925
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C81 H116 Cl6 N18 O47 Pd3'
_chemical_formula_weight         2625.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.52570(10)
_cell_length_b                   15.52570(10)
_cell_length_c                   40.6727(7)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.74
_cell_measurement_theta_min      2.51
_cell_volume                     8490.55(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            15732
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0321
_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)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                3361
_reflns_number_total             6767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1093925_si_003.cif
_cod_data_source_block           th3
_cod_original_sg_symbol_Hall     R3
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4105594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 -0.03323(3) 0.34455(3) 0.833471(16) 0.05942(16) Uani 1 1 d .
Cl1 Cl 0.21726(16) 0.28712(17) 0.84701(6) 0.0840(6) Uani 1 1 d .
Cl2 Cl 0.3333 -0.3333 0.75864(7) 0.0679(8) Uani 1 3 d S
Cl3 Cl 0.6667 0.3333 0.81311(9) 0.0701(8) Uani 1 3 d S
Cl4 Cl 0.6667 0.3333 0.92915(8) 0.0707(9) Uani 1 3 d S
O1 O -0.2144(3) -0.0767(3) 0.73594(9) 0.0652(12) Uani 1 1 d .
O2 O -0.3328(4) -0.0375(4) 0.72480(14) 0.1014(17) Uani 1 1 d .
O3 O -0.0936(4) -0.1951(4) 0.68190(11) 0.0779(15) Uani 1 1 d .
O4 O -0.2044(3) -0.0302(3) 0.94880(10) 0.0716(12) Uani 1 1 d .
O5 O -0.3178(4) 0.0152(4) 0.95844(14) 0.1005(18) Uani 1 1 d .
O6 O -0.0713(3) 0.1212(4) 1.00460(11) 0.0779(15) Uani 1 1 d .
O7 O 0.3021(4) 0.2799(4) 0.84117(13) 0.1049(18) Uani 1 1 d .
O8 O 0.1331(5) 0.1917(5) 0.8449(2) 0.176(3) Uani 1 1 d .
O9 O 0.2216(5) 0.3231(5) 0.87914(16) 0.164(3) Uani 1 1 d .
O10 O 0.2050(7) 0.3410(7) 0.8248(2) 0.259(5) Uani 1 1 d .
O11 O 0.3333 -0.3333 0.79396(16) 0.081(2) Uani 1 3 d S
O12 O 0.2472(3) -0.3334(3) 0.74701(11) 0.0923(14) Uani 1 1 d .
O13 O 0.6667 0.3333 0.7785(2) 0.117(3) Uani 1 3 d S
O14 O 0.6154(3) 0.2327(3) 0.82433(11) 0.0901(16) Uani 1 1 d .
O15 O 0.6667 0.3333 0.8951(2) 0.111(3) Uani 1 3 d S
O16 O 0.6054(4) 0.2330(3) 0.94071(11) 0.0928(15) Uani 1 1 d .
O17 O 0.3333 0.6667 0.9379(18) 1.11(3) Uani 1 3 d SDU
H17C H 0.3333 0.6667 0.9179 1.334 Uiso 1 3 d SRD
H17D H 0.3816 0.6605 0.9449 1.334 Uiso 0.33 1 d PR
N1 N -0.1029(4) 0.2261(4) 0.80288(12) 0.0533(13) Uani 1 1 d .
N2 N -0.1002(4) -0.0526(6) 0.68038(11) 0.0618(15) Uani 1 1 d .
N3 N -0.0963(4) 0.2491(4) 0.87191(11) 0.0556(14) Uani 1 1 d .
N4 N -0.0982(4) -0.0366(6) 1.00554(10) 0.0582(14) Uani 1 1 d .
N5 N 0.0299(4) 0.4432(4) 0.79477(14) 0.0689(16) Uani 1 1 d .
N6 N 0.0398(4) 0.4665(4) 0.86386(15) 0.0711(16) Uani 1 1 d .
C1 C -0.1921(6) 0.1997(5) 0.79015(16) 0.065(2) Uani 1 1 d .
H1 H -0.2212 0.2373 0.7960 0.078 Uiso 1 1 calc R
C2 C -0.2427(5) 0.1228(6) 0.76957(17) 0.073(2) Uani 1 1 d .
H2 H -0.3036 0.1096 0.7609 0.088 Uiso 1 1 calc R
C3 C -0.2023(5) 0.0640(5) 0.76158(15) 0.0551(17) Uani 1 1 d .
C4 C -0.1127(5) 0.0884(5) 0.77501(15) 0.0592(18) Uani 1 1 d .
H4 H -0.0832 0.0503 0.7705 0.071 Uiso 1 1 calc R
C5 C -0.0665(5) 0.1691(5) 0.79511(16) 0.060(2) Uani 1 1 d .
H5 H -0.0051 0.1845 0.8039 0.072 Uiso 1 1 calc R
C6 C -0.2580(6) -0.0219(5) 0.73926(17) 0.065(2) Uani 1 1 d .
C7 C -0.2565(5) -0.1549(5) 0.71119(15) 0.0715(19) Uani 1 1 d .
H7A H -0.3280 -0.1827 0.7100 0.086 Uiso 1 1 calc R
H7B H -0.2433 -0.2079 0.7170 0.086 Uiso 1 1 calc R
C8 C -0.2095(5) -0.1104(5) 0.67839(15) 0.0697(19) Uani 1 1 d .
H8A H -0.2289 -0.1634 0.6624 0.084 Uiso 1 1 calc R
H8B H -0.2341 -0.0675 0.6708 0.084 Uiso 1 1 calc R
C9 C -0.0495(7) -0.1039(7) 0.68037(14) 0.067(2) Uani 1 1 d .
C10 C -0.1809(5) 0.2326(5) 0.88597(16) 0.0595(19) Uani 1 1 d .
H10 H -0.2086 0.2704 0.8789 0.071 Uiso 1 1 calc R
C11 C -0.2298(5) 0.1632(5) 0.91020(15) 0.0615(18) Uani 1 1 d .
H11 H -0.2881 0.1552 0.9195 0.074 Uiso 1 1 calc R
C12 C -0.1895(5) 0.1054(5) 0.92038(15) 0.0560(17) Uani 1 1 d .
C13 C -0.1021(5) 0.1223(5) 0.90694(15) 0.0659(18) Uani 1 1 d .
H13 H -0.0728 0.0857 0.9138 0.079 Uiso 1 1 calc R
C14 C -0.0570(5) 0.1952(5) 0.88281(19) 0.073(2) Uani 1 1 d .
H14 H 0.0031 0.2068 0.8739 0.087 Uiso 1 1 calc R
C15 C -0.2444(6) 0.0272(5) 0.94511(17) 0.0662(19) Uani 1 1 d .
C16 C -0.2512(5) -0.1108(5) 0.97283(18) 0.078(2) Uani 1 1 d .
H16A H -0.2439 -0.1665 0.9657 0.094 Uiso 1 1 calc R
H16B H -0.3217 -0.1333 0.9741 0.094 Uiso 1 1 calc R
C17 C -0.2050(6) -0.0769(5) 1.00613(16) 0.075(2) Uani 1 1 d .
H17A H -0.2190 -0.0264 1.0142 0.090 Uiso 1 1 calc R
H17B H -0.2348 -0.1327 1.0212 0.090 Uiso 1 1 calc R
C18 C -0.0400(7) 0.0638(7) 1.00509(14) 0.0575(18) Uani 1 1 d .
C19 C -0.0452(6) 0.4330(6) 0.76809(19) 0.106(3) Uani 1 1 d .
H19A H -0.0740 0.3682 0.7582 0.159 Uiso 1 1 calc R
H19B H -0.0116 0.4829 0.7515 0.159 Uiso 1 1 calc R
H19C H -0.0967 0.4415 0.7779 0.159 Uiso 1 1 calc R
C20 C 0.1060(5) 0.4282(5) 0.77831(18) 0.082(2) Uani 1 1 d .
H20A H 0.0762 0.3610 0.7704 0.123 Uiso 1 1 calc R
H20B H 0.1579 0.4404 0.7937 0.123 Uiso 1 1 calc R
H20C H 0.1336 0.4734 0.7601 0.123 Uiso 1 1 calc R
C21 C 0.0726(7) 0.5436(6) 0.8090(2) 0.113(3) Uani 1 1 d .
H21A H 0.1235 0.5917 0.7944 0.135 Uiso 1 1 calc R
H21B H 0.0211 0.5612 0.8114 0.135 Uiso 1 1 calc R
C22 C -0.0303(5) 0.4946(5) 0.87755(17) 0.097(3) Uani 1 1 d .
H22A H -0.0635 0.5073 0.8599 0.146 Uiso 1 1 calc R
H22B H 0.0054 0.5534 0.8907 0.146 Uiso 1 1 calc R
H22C H -0.0784 0.4413 0.8909 0.146 Uiso 1 1 calc R
C23 C 0.0950(6) 0.4506(6) 0.89034(19) 0.108(3) Uani 1 1 d .
H23A H 0.1405 0.4325 0.8810 0.162 Uiso 1 1 calc R
H23B H 0.0491 0.3983 0.9045 0.162 Uiso 1 1 calc R
H23C H 0.1315 0.5108 0.9028 0.162 Uiso 1 1 calc R
C24 C 0.1157(6) 0.5459(6) 0.8408(2) 0.105(3) Uani 1 1 d .
H24A H 0.1402 0.6110 0.8507 0.125 Uiso 1 1 calc R
H24B H 0.1717 0.5353 0.8380 0.125 Uiso 1 1 calc R
O31 O -0.1092(12) 0.3188(10) 0.6911(4) 0.338(7) Uani 1 1 d .
C25 C -0.2921(15) 0.1825(18) 0.6705(7) 0.49(2) Uani 1 1 d D
H25A H -0.3290 0.1721 0.6904 0.583 Uiso 1 1 calc R
H25B H -0.2994 0.1204 0.6631 0.583 Uiso 1 1 calc R
H25C H -0.3168 0.2086 0.6539 0.583 Uiso 1 1 calc R
C26 C -0.1837(15) 0.2554(15) 0.6767(4) 0.52(3) Uani 1 1 d D
C27 C -0.1448(16) 0.275(2) 0.6419(4) 0.59(3) Uani 1 1 d D
H27A H -0.0746 0.3215 0.6421 0.708 Uiso 1 1 calc R
H27B H -0.1781 0.3024 0.6295 0.708 Uiso 1 1 calc R
H27C H -0.1570 0.2139 0.6320 0.708 Uiso 1 1 calc R
O21 O 0.0000 0.0000 0.8169(8) 0.407(14) Uani 1 3 d S
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 N3 88.10(18) . .
N1 Pd1 N6 178.8(2) . .
N3 Pd1 N6 92.9(2) . .
N1 Pd1 N5 92.6(2) . .
N3 Pd1 N5 178.9(2) . .
N6 Pd1 N5 86.4(2) . .
O10 Cl1 O7 112.2(5) . .
O10 Cl1 O8 106.1(6) . .
O7 Cl1 O8 108.8(4) . .
O10 Cl1 O9 112.4(6) . .
O7 Cl1 O9 109.2(4) . .
O8 Cl1 O9 108.0(5) . .
O12 Cl2 O12 109.5(2) . 3_655
O12 Cl2 O12 109.5(2) . 2_545
O12 Cl2 O12 109.5(2) 3_655 2_545
O12 Cl2 O11 109.5(2) . .
O12 Cl2 O11 109.5(2) 3_655 .
O12 Cl2 O11 109.5(2) 2_545 .
O13 Cl3 O14 108.6(2) . 2_655
O13 Cl3 O14 108.6(2) . .
O14 Cl3 O14 110.3(2) 2_655 .
O13 Cl3 O14 108.6(2) . 3_665
O14 Cl3 O14 110.3(2) 2_655 3_665
O14 Cl3 O14 110.3(2) . 3_665
O15 Cl4 O16 109.1(2) . 2_655
O15 Cl4 O16 109.1(2) . .
O16 Cl4 O16 109.9(2) 2_655 .
O15 Cl4 O16 109.1(2) . 3_665
O16 Cl4 O16 109.9(2) 2_655 3_665
O16 Cl4 O16 109.9(2) . 3_665
C6 O1 C7 116.2(5) . .
C15 O4 C16 116.8(6) . .
H17C O17 H17D 109.5 . .
C5 N1 C1 115.6(6) . .
C5 N1 Pd1 123.3(5) . .
C1 N1 Pd1 121.1(5) . .
C9 N2 C9 123.6(9) . 3
C9 N2 C8 117.9(8) . .
C9 N2 C8 118.5(8) 3 .
C14 N3 C10 116.8(6) . .
C14 N3 Pd1 120.5(5) . .
C10 N3 Pd1 122.5(5) . .
C18 N4 C18 125.3(8) . 2
C18 N4 C17 117.2(8) . .
C18 N4 C17 117.5(8) 2 .
C21 N5 C20 111.8(6) . .
C21 N5 C19 107.6(6) . .
C20 N5 C19 106.8(6) . .
C21 N5 Pd1 106.3(4) . .
C20 N5 Pd1 110.4(4) . .
C19 N5 Pd1 113.9(4) . .
C22 N6 C23 110.6(6) . .
C22 N6 C24 112.3(6) . .
C23 N6 C24 107.7(6) . .
C22 N6 Pd1 110.6(4) . .
C23 N6 Pd1 112.6(4) . .
C24 N6 Pd1 102.8(4) . .
N1 C1 C2 124.7(6) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C1 C2 C3 118.5(6) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 117.4(6) . .
C4 C3 C6 123.5(7) . .
C2 C3 C6 119.0(7) . .
C3 C4 C5 119.5(6) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 124.2(6) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
O2 C6 O1 124.4(7) . .
O2 C6 C3 123.1(8) . .
O1 C6 C3 112.5(7) . .
O1 C7 C8 108.4(5) . .
O1 C7 H7A 110.0 . .
C8 C7 H7A 110.0 . .
O1 C7 H7B 110.0 . .
C8 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
N2 C8 C7 112.1(5) . .
N2 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
N2 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
O3 C9 N2 121.2(10) . .
O3 C9 N2 122.2(9) . 2
N2 C9 N2 116.4(9) . 2
N3 C10 C11 124.2(6) . .
N3 C10 H10 117.9 . .
C11 C10 H10 117.9 . .
C10 C11 C12 118.0(6) . .
C10 C11 H11 121.0 . .
C12 C11 H11 121.0 . .
C13 C12 C11 118.9(6) . .
C13 C12 C15 122.9(7) . .
C11 C12 C15 118.2(7) . .
C12 C13 C14 119.2(7) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
N3 C14 C13 122.8(6) . .
N3 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
O5 C15 O4 125.3(7) . .
O5 C15 C12 123.7(7) . .
O4 C15 C12 110.9(7) . .
O4 C16 C17 110.9(6) . .
O4 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.0 . .
N4 C17 C16 112.3(5) . .
N4 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
N4 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
O6 C18 N4 124.4(9) . .
O6 C18 N4 120.9(9) . 3
N4 C18 N4 114.7(8) . 3
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 N5 109.6(7) . .
C24 C21 H21A 109.8 . .
N5 C21 H21A 109.8 . .
C24 C21 H21B 109.8 . .
N5 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
N6 C22 H22A 109.5 . .
N6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N6 C23 H23A 109.5 . .
N6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 N6 111.6(7) . .
C21 C24 H24A 109.3 . .
N6 C24 H24A 109.3 . .
C21 C24 H24B 109.3 . .
N6 C24 H24B 109.3 . .
H24A C24 H24B 108.0 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O31 C26 C25 159(2) . .
O31 C26 C27 99.4(16) . .
C25 C26 C27 100.3(16) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 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 2.028(5) .
Pd1 N3 2.036(5) .
Pd1 N6 2.061(5) .
Pd1 N5 2.070(5) .
Cl1 O10 1.308(7) .
Cl1 O7 1.397(5) .
Cl1 O8 1.406(6) .
Cl1 O9 1.409(6) .
Cl2 O12 1.419(4) .
Cl2 O12 1.419(4) 3_655
Cl2 O12 1.419(4) 2_545
Cl2 O11 1.437(6) .
Cl3 O13 1.409(8) .
Cl3 O14 1.427(5) 2_655
Cl3 O14 1.427(5) .
Cl3 O14 1.427(5) 3_665
Cl4 O15 1.385(8) .
Cl4 O16 1.439(4) 2_655
Cl4 O16 1.439(5) .
Cl4 O16 1.439(4) 3_665
O1 C6 1.333(8) .
O1 C7 1.457(6) .
O2 C6 1.213(7) .
O3 C9 1.229(8) .
O4 C15 1.326(7) .
O4 C16 1.464(7) .
O5 C15 1.190(7) .
O6 C18 1.211(7) .
O17 H17C 0.8139 .
O17 H17D 0.8501 .
N1 C5 1.305(7) .
N1 C1 1.338(7) .
N2 C9 1.371(7) .
N2 C9 1.375(8) 3
N2 C8 1.473(7) .
N3 C14 1.334(7) .
N3 C10 1.335(7) .
N4 C18 1.356(7) .
N4 C18 1.389(7) 2
N4 C17 1.450(8) .
N5 C21 1.473(8) .
N5 C20 1.475(7) .
N5 C19 1.541(8) .
N6 C22 1.469(7) .
N6 C23 1.472(8) .
N6 C24 1.528(8) .
C1 C2 1.343(8) .
C1 H1 0.9300 .
C2 C3 1.381(7) .
C2 H2 0.9300 .
C3 C4 1.360(7) .
C3 C6 1.483(9) .
C4 C5 1.361(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.512(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.375(8) 2
C10 C11 1.375(8) .
C10 H10 0.9300 .
C11 C12 1.389(8) .
C11 H11 0.9300 .
C12 C13 1.361(7) .
C12 C15 1.475(9) .
C13 C14 1.393(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.500(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N4 1.389(7) 3
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C24 1.450(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O31 C26 1.23(2) .
C25 C26 1.508(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.508(3) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
