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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105593.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_4105593
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_moiety
;
C72 H96 N18 O18 Pd3, 3(C3 H6 O), 6(B F4), H2 O
;
_chemical_formula_sum            'C81 H116 B6 F24 N18 O22 Pd3'
_chemical_formula_weight         2533.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_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                   15.5209(6)
_cell_length_b                   15.5209(6)
_cell_length_c                   39.8268(18)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.55
_cell_volume                     8308.8(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            15285
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       triangle
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0505
_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)+(0.0961P)²+0.1703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                5071
_reflns_number_total             6243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1093925_si_002.cif
_cod_data_source_block           nth
_cod_original_sg_symbol_Hall     R3
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4105593
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 -0.01961(3) 0.35201(3) -0.1623(2) 0.06921(16) Uani 1 1 d .
O1 O -0.3271(4) -0.0218(5) -0.2741(3) 0.113(2) Uani 1 1 d .
O2 O -0.2086(3) -0.0622(4) -0.2650(3) 0.0806(12) Uani 1 1 d .
O3 O -0.1003(6) -0.1944(6) -0.3218(3) 0.113(2) Uani 1 1 d .
O4 O -0.3173(4) 0.0055(5) -0.0411(3) 0.1048(18) Uani 1 1 d .
O5 O -0.2055(4) -0.0440(4) -0.0515(3) 0.0781(12) Uani 1 1 d .
O6 O -0.1141(4) -0.1932(4) 0.0057(3) 0.0913(15) Uani 1 1 d .
N1 N -0.0931(4) 0.2368(4) -0.1949(3) 0.0605(11) Uani 1 1 d .
N2 N -0.0998(5) -0.0476(5) -0.3238(3) 0.0898(18) Uani 1 1 d .
N3 N -0.0851(4) 0.2513(4) -0.1248(3) 0.0650(12) Uani 1 1 d .
N4 N -0.0985(4) -0.0401(4) 0.0065(3) 0.0712(13) Uani 1 1 d .
N5 N 0.0465(5) 0.4544(4) -0.2009(3) 0.0897(19) Uani 1 1 d .
N6 N 0.0547(6) 0.4692(5) -0.1299(3) 0.104(2) Uani 1 1 d .
C1 C -0.0531(5) 0.1808(5) -0.2040(3) 0.0679(16) Uani 1 1 d .
H1 H 0.0095 0.1974 -0.1959 0.082 Uiso 1 1 calc R
C2 C -0.1014(5) 0.1004(5) -0.2248(3) 0.0707(15) Uani 1 1 d .
H2 H -0.0734 0.0613 -0.2301 0.085 Uiso 1 1 calc R
C3 C -0.1937(4) 0.0782(5) -0.2378(3) 0.0679(14) Uani 1 1 d .
C4 C -0.2329(5) 0.1381(5) -0.2286(3) 0.0779(18) Uani 1 1 d .
H4 H -0.2943 0.1252 -0.2369 0.094 Uiso 1 1 calc R
C5 C -0.1803(5) 0.2160(6) -0.2074(3) 0.0801(19) Uani 1 1 d .
H5 H -0.2066 0.2561 -0.2015 0.096 Uiso 1 1 calc R
C6 C -0.2532(5) -0.0076(6) -0.2610(3) 0.0807(19) Uani 1 1 d .
C7 C -0.2524(6) -0.1416(6) -0.2899(3) 0.091(2) Uani 1 1 d .
H7A H -0.3240 -0.1695 -0.2904 0.109 Uiso 1 1 calc R
H7B H -0.2388 -0.1942 -0.2839 0.109 Uiso 1 1 calc R
C8 C -0.2102(6) -0.1021(8) -0.3237(3) 0.097(2) Uani 1 1 d .
H8A H -0.2343 -0.1569 -0.3395 0.117 Uiso 1 1 calc R
H8B H -0.2334 -0.0577 -0.3312 0.117 Uiso 1 1 calc R
C9 C -0.0543(7) -0.1058(7) -0.3237(3) 0.089(2) Uani 1 1 d .
C10 C -0.0483(5) 0.1922(5) -0.1155(3) 0.0729(17) Uani 1 1 d .
H10 H 0.0112 0.2030 -0.1249 0.088 Uiso 1 1 calc R
C11 C -0.0964(5) 0.1163(6) -0.0925(3) 0.0786(17) Uani 1 1 d .
H11 H -0.0695 0.0768 -0.0863 0.094 Uiso 1 1 calc R
C12 C -0.1855(5) 0.0999(5) -0.0787(3) 0.0680(14) Uani 1 1 d .
C13 C -0.2210(5) 0.1607(6) -0.0881(3) 0.0729(16) Uani 1 1 d .
H13 H -0.2797 0.1521 -0.0787 0.088 Uiso 1 1 calc R
C14 C -0.1712(5) 0.2338(5) -0.1110(3) 0.0732(17) Uani 1 1 d .
H14 H -0.1978 0.2733 -0.1173 0.088 Uiso 1 1 calc R
C15 C -0.2438(5) 0.0168(6) -0.0553(3) 0.0745(16) Uani 1 1 d .
C16 C -0.2528(5) -0.1218(6) -0.0276(3) 0.086(2) Uani 1 1 d .
H16A H -0.2451 -0.1777 -0.0342 0.103 Uiso 1 1 calc R
H16B H -0.3234 -0.1441 -0.0268 0.103 Uiso 1 1 calc R
C17 C -0.2073(6) -0.0855(7) 0.0071(3) 0.086(2) Uani 1 1 d .
H17A H -0.2245 -0.0371 0.0151 0.103 Uiso 1 1 calc R
H17B H -0.2351 -0.1412 0.0225 0.103 Uiso 1 1 calc R
C18 C -0.0619(6) -0.1041(6) 0.0063(3) 0.0733(16) Uani 1 1 d .
C19 C -0.0289(11) 0.4516(13) -0.2264(5) 0.193(9) Uani 1 1 d .
H19A H -0.0646 0.3865 -0.2362 0.290 Uiso 1 1 calc R
H19B H 0.0056 0.5000 -0.2436 0.290 Uiso 1 1 calc R
H19C H -0.0749 0.4663 -0.2152 0.290 Uiso 1 1 calc R
C20 C 0.1112(8) 0.4344(7) -0.2200(3) 0.103(3) Uani 1 1 d .
H20A H 0.0753 0.3674 -0.2283 0.154 Uiso 1 1 calc R
H20B H 0.1651 0.4421 -0.2060 0.154 Uiso 1 1 calc R
H20C H 0.1371 0.4799 -0.2385 0.154 Uiso 1 1 calc R
C21 C 0.0928(13) 0.5528(10) -0.1856(4) 0.149(5) Uani 1 1 d U
H21A H 0.1456 0.6000 -0.2001 0.179 Uiso 1 1 calc R
H21B H 0.0438 0.5738 -0.1833 0.179 Uiso 1 1 calc R
C22 C 0.1300(9) 0.5528(7) -0.1557(5) 0.154(6) Uani 1 1 d .
H22A H 0.1536 0.6176 -0.1455 0.185 Uiso 1 1 calc R
H22B H 0.1871 0.5441 -0.1588 0.185 Uiso 1 1 calc R
C23 C -0.0109(11) 0.4957(11) -0.1125(6) 0.211(10) Uani 1 1 d .
H23A H -0.0515 0.5052 -0.1285 0.317 Uiso 1 1 calc R
H23B H 0.0281 0.5562 -0.1001 0.317 Uiso 1 1 calc R
H23C H -0.0527 0.4433 -0.0973 0.317 Uiso 1 1 calc R
C24 C 0.1160(11) 0.4518(9) -0.1052(4) 0.148(5) Uani 1 1 d .
H24A H 0.1616 0.4377 -0.1169 0.221 Uiso 1 1 calc R
H24B H 0.0735 0.3964 -0.0911 0.221 Uiso 1 1 calc R
H24C H 0.1526 0.5101 -0.0916 0.221 Uiso 1 1 calc R
B1 B 0.2237(6) 0.2877(7) -0.1548(3) 0.087(2) Uani 1 1 d .
F1 F 0.3056(4) 0.2828(5) -0.1580(3) 0.1202(17) Uani 1 1 d .
F2 F 0.2168(11) 0.3414(12) -0.1771(5) 0.331(11) Uani 1 1 d .
F3 F 0.2253(8) 0.3234(8) -0.1240(3) 0.191(4) Uani 1 1 d .
F4 F 0.1425(5) 0.1995(7) -0.1580(4) 0.186(4) Uani 1 1 d .
B2 B -0.3333 0.3333 0.4252(4) 0.067(3) Uani 1 3 d S
F5 F -0.3333 0.3333 0.4597(3) 0.092(2) Uani 1 3 d S
F6 F -0.4178(4) 0.3325(4) 0.4136(3) 0.0982(13) Uani 1 1 d .
B3 B 0.3333 0.6667 0.2537(5) 0.089(4) Uani 1 3 d S
F7 F 0.3333 0.6667 0.2231(4) 0.231(9) Uani 1 3 d S
F8 F 0.2810(6) 0.5712(5) 0.2665(3) 0.159(3) Uani 1 1 d .
B4 B -0.6667 -0.3333 0.1007(3) 0.193(19) Uani 1 3 d SD
F9 F -0.6667 -0.3333 0.1341(3) 0.606(13) Uani 1 3 d SDU
F10 F -0.7246(9) -0.2979(11) 0.0907(3) 0.315(9) Uani 1 1 d DU
O7W O 0.0000 0.0000 -0.1664(19) 0.43(4) Uani 1 3 d S
H7C H 0.0000 0.0000 -0.1872 0.518 Uiso 1 3 d SR
H7D H 0.0442 0.0567 -0.1593 0.518 Uiso 0.33 1 d PR
O8 O -0.268(3) 0.1958(16) -0.3263(11) 0.48(3) Uani 1 1 d D
C25 C -0.121(3) 0.3122(19) -0.3022(6) 0.256(14) Uani 1 1 d D
H25A H -0.1466 0.2594 -0.2860 0.307 Uiso 1 1 calc R
H25B H -0.1319 0.3646 -0.2944 0.307 Uiso 1 1 calc R
H25C H -0.0510 0.3377 -0.3051 0.307 Uiso 1 1 calc R
C26 C -0.167(3) 0.2781(17) -0.3310(8) 0.285(18) Uani 1 1 d D
C27 C -0.145(5) 0.323(3) -0.3587(7) 0.60(6) Uani 1 1 d D
H27A H -0.1901 0.2800 -0.3757 0.725 Uiso 1 1 calc R
H27B H -0.0781 0.3397 -0.3647 0.725 Uiso 1 1 calc R
H27C H -0.1491 0.3820 -0.3570 0.725 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N3 Pd1 N1 87.0(2) . .
N3 Pd1 N6 93.6(3) . .
N1 Pd1 N6 179.4(3) . .
N3 Pd1 N5 179.5(3) . .
N1 Pd1 N5 92.6(2) . .
N6 Pd1 N5 86.7(3) . .
C6 O2 C7 116.3(6) . .
C15 O5 C16 116.6(5) . .
C5 N1 C1 119.2(6) . .
C5 N1 Pd1 120.6(5) . .
C1 N1 Pd1 120.2(4) . .
C9 N2 C9 125.7(9) 3 .
C9 N2 C8 117.9(8) 3 .
C9 N2 C8 116.4(8) . .
C14 N3 C10 117.8(6) . .
C14 N3 Pd1 121.5(5) . .
C10 N3 Pd1 120.4(4) . .
C18 N4 C18 125.5(7) . 3
C18 N4 C17 116.5(7) . .
C18 N4 C17 118.0(6) 3 .
C20 N5 C21 115.0(9) . .
C20 N5 C19 104.7(10) . .
C21 N5 C19 106.1(11) . .
C20 N5 Pd1 111.3(5) . .
C21 N5 Pd1 106.9(7) . .
C19 N5 Pd1 113.0(6) . .
C23 N6 C24 109.9(13) . .
C23 N6 C22 113.9(11) . .
C24 N6 C22 107.3(9) . .
C23 N6 Pd1 112.9(8) . .
C24 N6 Pd1 112.5(6) . .
C22 N6 Pd1 99.9(7) . .
N1 C1 C2 122.3(6) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 118.5(6) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 118.4(6) . .
C4 C3 C6 118.3(6) . .
C2 C3 C6 123.3(6) . .
C5 C4 C3 119.2(6) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 122.4(7) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
O1 C6 O2 126.2(7) . .
O1 C6 C3 123.3(8) . .
O2 C6 C3 110.4(6) . .
O2 C7 C8 110.1(7) . .
O2 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
O2 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N2 C8 C7 112.4(6) . .
N2 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N2 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
O3 C9 N2 122.8(9) . 2
O3 C9 N2 122.8(9) . .
N2 C9 N2 114.3(8) 2 .
N3 C10 C11 122.0(6) . .
N3 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C10 C11 C12 118.9(7) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C13 C12 C11 118.4(6) . .
C13 C12 C15 119.7(6) . .
C11 C12 C15 121.9(6) . .
C14 C13 C12 120.4(6) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
N3 C14 C13 122.6(6) . .
N3 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
O4 C15 O5 124.0(7) . .
O4 C15 C12 123.1(7) . .
O5 C15 C12 112.9(6) . .
O5 C16 C17 110.2(6) . .
O5 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
O5 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
N4 C17 C16 112.0(6) . .
N4 C17 H17A 109.2 . .
C16 C17 H17A 109.2 . .
N4 C17 H17B 109.2 . .
C16 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
O6 C18 N4 123.3(7) . .
O6 C18 N4 122.2(7) . 2
N4 C18 N4 114.5(7) . 2
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 . .
C22 C21 N5 111.3(12) . .
C22 C21 H21A 109.4 . .
N5 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
N5 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C21 C22 N6 115.8(10) . .
C21 C22 H22A 108.3 . .
N6 C22 H22A 108.3 . .
C21 C22 H22B 108.3 . .
N6 C22 H22B 108.3 . .
H22A C22 H22B 107.4 . .
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 . .
N6 C24 H24A 109.5 . .
N6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
F2 B1 F1 112.1(11) . .
F2 B1 F4 105.4(11) . .
F1 B1 F4 112.3(9) . .
F2 B1 F3 111.2(14) . .
F1 B1 F3 106.9(8) . .
F4 B1 F3 109.0(10) . .
F5 B2 F6 109.4(5) . 2_565
F5 B2 F6 109.4(5) . 3_455
F6 B2 F6 109.6(5) 2_565 3_455
F5 B2 F6 109.4(5) . .
F6 B2 F6 109.6(5) 2_565 .
F6 B2 F6 109.6(5) 3_455 .
F7 B3 F8 111.6(8) . 3_565
F7 B3 F8 111.6(8) . 2_665
F8 B3 F8 107.2(9) 3_565 2_665
F7 B3 F8 111.6(8) . .
F8 B3 F8 107.2(9) 3_565 .
F8 B3 F8 107.2(9) 2_665 .
F10 B4 F10 111.50(18) . 3_445
F10 B4 F10 111.50(18) . 2_455
F10 B4 F10 111.50(18) 3_445 2_455
F10 B4 F9 107.4(2) . .
F10 B4 F9 107.4(2) 3_445 .
F10 B4 F9 107.4(2) 2_455 .
H7C O7W H7D 109.5 . .
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 . .
C27 C26 C25 127(3) . .
C27 C26 O8 119(4) . .
C25 C26 O8 112(3) . .
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 N3 2.028(5) .
Pd1 N1 2.036(5) .
Pd1 N6 2.051(7) .
Pd1 N5 2.076(6) .
O1 C6 1.176(9) .
O2 C6 1.344(10) .
O2 C7 1.459(9) .
O3 C9 1.194(11) .
O4 C15 1.207(9) .
O5 C15 1.351(8) .
O5 C16 1.421(9) .
O6 C18 1.203(9) .
N1 C5 1.322(9) .
N1 C1 1.346(8) .
N2 C9 1.371(11) 3
N2 C9 1.396(11) .
N2 C8 1.483(11) .
N3 C14 1.342(9) .
N3 C10 1.353(8) .
N4 C18 1.369(9) .
N4 C18 1.374(9) 3
N4 C17 1.468(10) .
N5 C20 1.414(11) .
N5 C21 1.456(15) .
N5 C19 1.533(16) .
N6 C23 1.451(13) .
N6 C24 1.483(16) .
N6 C22 1.610(16) .
C1 C2 1.366(10) .
C1 H1 0.9300 .
C2 C3 1.394(9) .
C2 H2 0.9300 .
C3 C4 1.391(10) .
C3 C6 1.502(10) .
C4 C5 1.363(11) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.489(13) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.371(11) 2
C10 C11 1.380(11) .
C10 H10 0.9300 .
C11 C12 1.389(9) .
C11 H11 0.9300 .
C12 C13 1.362(10) .
C12 C15 1.477(10) .
C13 C14 1.356(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.524(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N4 1.374(9) 2
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 C22 1.322(19) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
B1 F2 1.259(14) .
B1 F1 1.317(11) .
B1 F4 1.323(12) .
B1 F3 1.344(14) .
B2 F5 1.375(15) .
B2 F6 1.382(6) 2_565
B2 F6 1.382(6) 3_455
B2 F6 1.382(6) .
B3 F7 1.22(2) .
B3 F8 1.382(10) 3_565
B3 F8 1.382(10) 2_665
B3 F8 1.382(10) .
B4 F10 1.327(2) .
B4 F10 1.327(2) 3_445
B4 F10 1.327(2) 2_455
B4 F9 1.329(2) .
O7W H7C 0.8289 .
O7W H7D 0.8501 .
O8 C26 1.45(5) .
C25 C26 1.32(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.25(4) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
