#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327397.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_4327397
loop_
_publ_author_name
'Nancy L. S. Yue'
'Dana J. Eisler'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Macrocyclic and Lantern Complexes of Palladium(II) with
 Bis(amidopyridine) Ligands: Synthesis, Structure, and Host-Guest
 Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7671
_journal_page_last               7681
_journal_paper_doi               10.1021/ic048893+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C112 H76 F18 N20 Na2 O24 Pd2'
_chemical_formula_weight         2686.71
_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                 90.8150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.31810(10)
_cell_length_b                   16.0259(2)
_cell_length_c                   26.8179(3)
_cell_measurement_temperature    150(2)
_cell_volume                     5723.29(11)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.057
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59319
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+9.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                9922
_reflns_number_total             13109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488932Bsi20040811_112932_7.cif
_cod_data_source_block           4a
_cod_database_code               4327397
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
Pd Pd 0.869136(16) 0.977095(14) 0.803092(8) 0.01881(7) Uani 1 1 d .
N11 N 0.99040(18) 0.90593(16) 0.78868(9) 0.0221(5) Uani 1 1 d .
C12 C 1.0657(2) 0.90635(19) 0.82190(11) 0.0231(6) Uani 1 1 d .
H12A H 1.0581 0.9371 0.8519 0.028 Uiso 1 1 calc R
C13 C 1.1548(2) 0.8638(2) 0.81446(11) 0.0275(7) Uani 1 1 d .
C14 C 1.1630(3) 0.8162(3) 0.77121(14) 0.0436(10) Uani 1 1 d .
H14A H 1.2216 0.7841 0.7653 0.052 Uiso 1 1 calc R
C15 C 1.0843(3) 0.8164(3) 0.73702(14) 0.0457(10) Uani 1 1 d .
H15A H 1.0890 0.7848 0.7072 0.055 Uiso 1 1 calc R
C16 C 0.9986(3) 0.8625(2) 0.74624(12) 0.0325(8) Uani 1 1 d .
H16A H 0.9453 0.8634 0.7223 0.039 Uiso 1 1 calc R
N17 N 1.22827(19) 0.87298(18) 0.85155(10) 0.0301(6) Uani 1 1 d .
H17A H 1.2112 0.9022 0.8779 0.036 Uiso 1 1 calc R
C18 C 1.3233(2) 0.8419(2) 0.85170(12) 0.0275(7) Uani 1 1 d .
O19 O 1.35531(17) 0.79838(18) 0.81848(9) 0.0413(6) Uani 1 1 d .
C20 C 1.3861(2) 0.8649(2) 0.89597(11) 0.0264(7) Uani 1 1 d .
N21 N 0.78716(18) 0.87286(16) 0.81309(9) 0.0212(5) Uani 1 1 d .
C22 C 0.8039(2) 0.82697(19) 0.85417(11) 0.0227(6) Uani 1 1 d .
H22A H 0.8500 0.8465 0.8789 0.027 Uiso 1 1 calc R
C23 C 0.7556(2) 0.7521(2) 0.86123(11) 0.0244(6) Uani 1 1 d .
C24 C 0.6894(3) 0.7232(2) 0.82451(12) 0.0318(7) Uani 1 1 d .
H24A H 0.6558 0.6713 0.8283 0.038 Uiso 1 1 calc R
C25 C 0.6733(3) 0.7715(2) 0.78251(13) 0.0380(9) Uani 1 1 d .
H25A H 0.6288 0.7529 0.7569 0.046 Uiso 1 1 calc R
C26 C 0.7224(2) 0.8468(2) 0.77797(12) 0.0307(7) Uani 1 1 d .
H26A H 0.7099 0.8807 0.7495 0.037 Uiso 1 1 calc R
N27 N 0.7753(2) 0.70133(16) 0.90333(9) 0.0267(6) Uani 1 1 d .
H27A H 0.7703 0.6469 0.8997 0.032 Uiso 1 1 calc R
C28 C 0.8015(2) 0.73167(19) 0.94915(11) 0.0235(6) Uani 1 1 d .
O29 O 0.80407(17) 0.80683(13) 0.95776(8) 0.0276(5) Uani 1 1 d .
C30 C 0.8292(2) 0.66909(19) 0.98829(11) 0.0237(6) Uani 1 1 d .
N31 N 0.74978(18) 1.04991(16) 0.81853(9) 0.0216(5) Uani 1 1 d .
C32 C 0.7182(2) 1.0541(2) 0.86592(11) 0.0240(6) Uani 1 1 d .
H32A H 0.7507 1.0210 0.8907 0.029 Uiso 1 1 calc R
C33 C 0.6392(2) 1.1057(2) 0.87930(11) 0.0239(6) Uani 1 1 d .
C34 C 0.5945(2) 1.1549(2) 0.84229(12) 0.0319(7) Uani 1 1 d .
H34A H 0.5414 1.1919 0.8503 0.038 Uiso 1 1 calc R
C35 C 0.6282(3) 1.1495(2) 0.79386(13) 0.0376(8) Uani 1 1 d .
H35A H 0.5977 1.1823 0.7683 0.045 Uiso 1 1 calc R
C36 C 0.7064(2) 1.0962(2) 0.78286(12) 0.0292(7) Uani 1 1 d .
H36A H 0.7295 1.0925 0.7496 0.035 Uiso 1 1 calc R
N37 N 0.60336(19) 1.11227(18) 0.92796(9) 0.0272(6) Uani 1 1 d .
H37A H 0.5483 1.1418 0.9319 0.033 Uiso 1 1 calc R
C38 C 0.6449(2) 1.0778(2) 0.96966(11) 0.0250(6) Uani 1 1 d .
O39 O 0.72093(16) 1.03431(15) 0.96951(8) 0.0298(5) Uani 1 1 d .
C40 C 0.5936(2) 1.0985(2) 1.01723(11) 0.0249(6) Uani 1 1 d .
N41 N 0.95563(18) 1.07904(16) 0.79396(9) 0.0215(5) Uani 1 1 d .
C42 C 0.9825(2) 1.12702(19) 0.83265(11) 0.0227(6) Uani 1 1 d .
H42A H 0.9590 1.1130 0.8649 0.027 Uiso 1 1 calc R
C43 C 1.0438(2) 1.19697(19) 0.82734(11) 0.0235(6) Uani 1 1 d .
C44 C 1.0755(2) 1.2176(2) 0.77953(11) 0.0277(7) Uani 1 1 d .
H44A H 1.1151 1.2660 0.7741 0.033 Uiso 1 1 calc R
C45 C 1.0483(2) 1.1661(2) 0.74019(11) 0.0278(7) Uani 1 1 d .
H45A H 1.0708 1.1784 0.7076 0.033 Uiso 1 1 calc R
C46 C 0.9891(2) 1.0975(2) 0.74788(11) 0.0241(6) Uani 1 1 d .
H46A H 0.9714 1.0626 0.7205 0.029 Uiso 1 1 calc R
N47 N 1.0692(2) 1.24147(16) 0.87067(9) 0.0264(6) Uani 1 1 d .
H47A H 1.0568 1.2169 0.8993 0.032 Uiso 1 1 calc R
C48 C 1.1115(3) 1.3191(2) 0.87316(12) 0.0303(7) Uani 1 1 d .
O49 O 1.1335(2) 1.35979(16) 0.83641(9) 0.0488(7) Uani 1 1 d .
C50 C 1.1277(2) 1.3521(2) 0.92479(11) 0.0264(7) Uani 1 1 d .
C51 C 1.3448(2) 0.8857(2) 0.94155(11) 0.0243(6) Uani 1 1 d .
H51A H 1.2739 0.8891 0.9446 0.036 Uiso 1 1 calc R
C52 C 1.4904(2) 0.8621(2) 0.89158(12) 0.0318(7) Uani 1 1 d .
H52A H 1.5193 0.8487 0.8604 0.038 Uiso 1 1 calc R
C53 C 1.5519(2) 0.8788(2) 0.93230(13) 0.0352(8) Uani 1 1 d .
H53A H 1.6228 0.8775 0.9288 0.042 Uiso 1 1 calc R
C54 C 1.5106(2) 0.8976(2) 0.97837(12) 0.0294(7) Uani 1 1 d .
H54A H 1.5529 0.9077 1.0065 0.044 Uiso 1 1 calc R
C55 C 0.8424(2) 0.70036(19) 1.03659(11) 0.0239(6) Uani 1 1 d .
H55A H 0.8308 0.7578 1.0430 0.036 Uiso 1 1 calc R
C56 C 0.8468(3) 0.5848(2) 0.97921(12) 0.0314(7) Uani 1 1 d .
H56A H 0.8385 0.5631 0.9465 0.038 Uiso 1 1 calc R
C57 C 0.8763(3) 0.5325(2) 1.01799(13) 0.0373(8) Uani 1 1 d .
H57A H 0.8882 0.4751 1.0117 0.045 Uiso 1 1 calc R
C58 C 0.8884(3) 0.5638(2) 1.06580(12) 0.0353(8) Uani 1 1 d .
H58A H 0.9078 0.5276 1.0923 0.053 Uiso 1 1 calc R
O61 O 0.7555(3) 0.54326(18) 0.86556(12) 0.0680(10) Uani 1 1 d .
O62 O 0.6827(2) 0.47402(18) 0.80370(9) 0.0435(6) Uani 1 1 d .
C63 C 0.7309(3) 0.4801(2) 0.84246(12) 0.0311(7) Uani 1 1 d .
C64 C 0.7705(3) 0.3989(3) 0.86583(14) 0.0464(10) Uani 1 1 d .
F65 F 0.7442(3) 0.3905(2) 0.91234(9) 0.0812(10) Uani 1 1 d .
F66 F 0.8674(3) 0.3949(3) 0.86430(18) 0.143(2) Uani 1 1 d .
F67 F 0.7405(4) 0.33181(18) 0.84375(13) 0.1225(16) Uani 1 1 d .
O71 O 0.72437(18) 0.87372(16) 1.06577(9) 0.0365(6) Uani 1 1 d .
O72 O 0.82383(17) 0.97495(15) 1.09501(8) 0.0312(5) Uani 1 1 d .
C73 C 0.7589(2) 0.9201(2) 1.09902(12) 0.0284(7) Uani 1 1 d .
C74 C 0.7125(3) 0.9076(2) 1.15105(13) 0.0375(8) Uani 1 1 d .
F75 F 0.62181(17) 0.94213(18) 1.15268(9) 0.0614(7) Uani 1 1 d .
F76 F 0.70226(18) 0.82717(15) 1.16263(8) 0.0521(6) Uani 1 1 d .
F77 F 0.76806(19) 0.94185(16) 1.18778(8) 0.0545(6) Uani 1 1 d .
O81 O 1.0753(2) 0.85624(19) 0.96342(10) 0.0504(8) Uani 1 1 d .
O82 O 0.99542(16) 0.86151(14) 1.03689(8) 0.0296(5) Uani 1 1 d .
C83 C 1.0601(2) 0.8359(2) 1.00698(12) 0.0300(7) Uani 1 1 d .
C84 C 1.1295(3) 0.7667(2) 1.02796(13) 0.0336(8) Uani 1 1 d .
F85 F 1.08810(19) 0.69257(16) 1.02297(13) 0.0774(9) Uani 1 1 d .
F86 F 1.1490(2) 0.7770(2) 1.07651(9) 0.0754(9) Uani 1 1 d .
F87 F 1.21803(16) 0.76382(15) 1.00656(9) 0.0547(6) Uani 1 1 d .
N91 N 1.4770(4) 1.0445(4) 1.2455(2) 0.0968(17) Uani 1 1 d .
C92 C 1.5149(4) 1.0004(4) 1.2731(2) 0.0712(15) Uani 1 1 d .
C93 C 1.5593(2) 0.94299(19) 1.30852(11) 0.0549(11) Uani 1 1 d G
C94 C 1.6632(2) 0.9356(2) 1.31179(12) 0.0654(13) Uani 1 1 d G
H94A H 1.7045 0.9681 1.2907 0.079 Uiso 1 1 calc R
C95 C 1.70659(19) 0.8805(2) 1.34586(13) 0.0804(17) Uani 1 1 d G
H95A H 1.7776 0.8755 1.3481 0.096 Uiso 1 1 calc R
C96 C 1.6461(3) 0.8329(2) 1.37666(11) 0.0769(16) Uani 1 1 d G
H96A H 1.6758 0.7953 1.3999 0.092 Uiso 1 1 calc R
C97 C 1.5423(3) 0.8403(2) 1.37339(12) 0.0756(16) Uani 1 1 d G
H97A H 1.5009 0.8078 1.3944 0.091 Uiso 1 1 calc R
C98 C 1.49885(18) 0.8954(2) 1.33932(13) 0.0692(14) Uani 1 1 d G
H98A H 1.4279 0.9004 1.3371 0.083 Uiso 1 1 calc R
N101 N 0.9857(4) 1.1255(3) 1.37722(17) 0.0841(14) Uani 1 1 d .
C102 C 0.9750(4) 1.0635(3) 1.39820(19) 0.0650(13) Uani 1 1 d .
C103 C 0.9625(3) 0.9874(2) 1.42419(15) 0.0610(12) Uani 1 1 d G
C104 C 1.0401(3) 0.9300(3) 1.4293(2) 0.164(5) Uani 1 1 d G
H10A H 1.1032 0.9407 1.4145 0.196 Uiso 1 1 calc R
C105 C 1.0255(3) 0.8568(2) 1.4561(2) 0.155(4) Uani 1 1 d G
H10B H 1.0786 0.8176 1.4596 0.187 Uiso 1 1 calc R
C106 C 0.9333(3) 0.8411(2) 1.47776(18) 0.098(2) Uani 1 1 d G
H10C H 0.9233 0.7911 1.4961 0.118 Uiso 1 1 calc R
C107 C 0.8556(3) 0.8985(3) 1.47265(19) 0.121(3) Uani 1 1 d G
H10D H 0.7925 0.8878 1.4875 0.145 Uiso 1 1 calc R
C108 C 0.8702(2) 0.9717(3) 1.44586(19) 0.124(3) Uani 1 1 d G
H10E H 0.8171 1.0109 1.4424 0.149 Uiso 1 1 calc R
O1 O 1.55860(18) 0.77387(18) 1.06628(11) 0.0486(7) Uani 1 1 d .
O2 O 0.93803(17) 0.97284(15) 0.93300(8) 0.0308(5) Uani 1 1 d .
Na3 Na 0.83484(9) 0.93231(8) 1.00233(4) 0.0256(3) Uani 1 1 d .
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'
Na Na 0.0362 0.0249 '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
N21 Pd N41 177.90(10) . .
N21 Pd N11 89.63(10) . .
N41 Pd N11 88.54(10) . .
N21 Pd N31 91.27(10) . .
N41 Pd N31 90.54(10) . .
N11 Pd N31 178.71(10) . .
C12 N11 C16 120.1(3) . .
C12 N11 Pd 117.77(19) . .
C16 N11 Pd 122.1(2) . .
N11 C12 C13 122.7(3) . .
C12 C13 N17 116.0(3) . .
C12 C13 C14 117.8(3) . .
N17 C13 C14 126.2(3) . .
C15 C14 C13 118.9(3) . .
C14 C15 C16 120.1(3) . .
N11 C16 C15 120.4(3) . .
C18 N17 C13 127.4(3) . .
O19 C18 N17 123.0(3) . .
O19 C18 C20 121.9(3) . .
N17 C18 C20 115.1(3) . .
C51 C20 C52 119.3(3) . .
C51 C20 C18 122.4(3) . .
C52 C20 C18 118.3(3) . .
C26 N21 C22 120.5(3) . .
C26 N21 Pd 120.7(2) . .
C22 N21 Pd 118.7(2) . .
N21 C22 C23 121.2(3) . .
C22 C23 C24 119.0(3) . .
C22 C23 N27 122.0(3) . .
C24 C23 N27 118.9(3) . .
C25 C24 C23 118.7(3) . .
C26 C25 C24 119.6(3) . .
N21 C26 C25 120.9(3) . .
C28 N27 C23 123.9(3) . .
O29 C28 N27 121.8(3) . .
O29 C28 C30 121.4(3) . .
N27 C28 C30 116.8(3) . .
C28 O29 Na3 158.7(2) . .
C56 C30 C55 119.4(3) . .
C56 C30 C28 124.6(3) . .
C55 C30 C28 115.9(3) . .
C36 N31 C32 120.7(3) . .
C36 N31 Pd 120.5(2) . .
C32 N31 Pd 118.6(2) . .
N31 C32 C33 121.4(3) . .
C32 C33 C34 118.0(3) . .
C32 C33 N37 123.7(3) . .
C34 C33 N37 118.2(3) . .
C35 C34 C33 119.5(3) . .
C34 C35 C36 119.6(3) . .
N31 C36 C35 120.7(3) . .
C38 N37 C33 126.6(3) . .
O39 C38 N37 123.6(3) . .
O39 C38 C40 121.0(3) . .
N37 C38 C40 115.3(3) . .
C38 O39 Na3 154.9(2) . .
C51 C40 C54 120.1(3) 3_777 3_777
C51 C40 C38 116.6(3) 3_777 .
C54 C40 C38 123.3(3) 3_777 .
C42 N41 C46 119.7(3) . .
C42 N41 Pd 121.26(19) . .
C46 N41 Pd 119.0(2) . .
N41 C42 C43 122.2(3) . .
C42 C43 C44 118.0(3) . .
C42 C43 N47 117.4(3) . .
C44 C43 N47 124.6(3) . .
C45 C44 C43 118.6(3) . .
C46 C45 C44 120.6(3) . .
N41 C46 C45 120.8(3) . .
C48 N47 C43 126.8(3) . .
O49 C48 N47 123.3(3) . .
O49 C48 C50 121.7(3) . .
N47 C48 C50 114.9(3) . .
C55 C50 C58 119.7(3) 3_777 3_777
C55 C50 C48 120.9(3) 3_777 .
C58 C50 C48 119.4(3) 3_777 .
C20 C51 C40 120.4(3) . 3_777
C53 C52 C20 120.4(3) . .
C52 C53 C54 120.4(3) . .
C53 C54 C40 119.4(3) . 3_777
C50 C55 C30 120.4(3) 3_777 .
C57 C56 C30 120.1(3) . .
C58 C57 C56 120.3(3) . .
C57 C58 C50 120.2(3) . 3_777
O62 C63 O61 129.1(4) . .
O62 C63 C64 117.0(3) . .
O61 C63 C64 113.9(3) . .
F67 C64 F66 104.4(4) . .
F67 C64 F65 105.5(4) . .
F66 C64 F65 107.8(4) . .
F67 C64 C63 114.7(3) . .
F66 C64 C63 111.5(4) . .
F65 C64 C63 112.4(3) . .
C73 O71 Na3 92.8(2) . .
C73 O72 Na3 86.85(19) . .
O72 C73 O71 127.8(3) . .
O72 C73 C74 117.3(3) . .
O71 C73 C74 114.9(3) . .
O72 C73 Na3 66.97(17) . .
O71 C73 Na3 60.88(17) . .
C74 C73 Na3 175.7(2) . .
F75 C74 F76 107.4(3) . .
F75 C74 F77 107.3(3) . .
F76 C74 F77 106.3(3) . .
F75 C74 C73 110.6(3) . .
F76 C74 C73 112.2(3) . .
F77 C74 C73 112.7(3) . .
C83 O82 Na3 119.1(2) . .
O81 C83 O82 130.0(3) . .
O81 C83 C84 115.5(3) . .
O82 C83 C84 114.5(3) . .
F85 C84 F87 107.4(3) . .
F85 C84 F86 106.6(3) . .
F87 C84 F86 105.4(3) . .
F85 C84 C83 111.4(3) . .
F87 C84 C83 113.6(3) . .
F86 C84 C83 112.0(3) . .
N91 C92 C93 177.8(6) . .
C94 C93 C98 120.0 . .
C94 C93 C92 119.6(3) . .
C98 C93 C92 120.4(3) . .
C93 C94 C95 120.0 . .
C96 C95 C94 120.0 . .
C95 C96 C97 120.0 . .
C96 C97 C98 120.0 . .
C97 C98 C93 120.0 . .
N101 C102 C103 179.6(7) . .
C104 C103 C108 120.0 . .
C104 C103 C102 121.8(3) . .
C108 C103 C102 118.2(3) . .
C103 C104 C105 120.0 . .
C104 C105 C106 120.0 . .
C107 C106 C105 120.0 . .
C108 C107 C106 120.0 . .
C107 C108 C103 120.0 . .
O29 Na3 O39 106.86(9) . .
O29 Na3 O2 86.34(8) . .
O39 Na3 O2 84.13(8) . .
O29 Na3 O71 85.64(9) . .
O39 Na3 O71 97.67(9) . .
O2 Na3 O71 171.96(10) . .
O29 Na3 O82 86.82(8) . .
O39 Na3 O82 162.05(10) . .
O2 Na3 O82 85.24(8) . .
O71 Na3 O82 94.86(9) . .
O29 Na3 O72 134.20(9) . .
O39 Na3 O72 97.41(8) . .
O2 Na3 O72 135.21(9) . .
O71 Na3 O72 52.49(8) . .
O82 Na3 O72 80.15(8) . .
O29 Na3 C73 110.17(10) . .
O39 Na3 C73 98.82(9) . .
O2 Na3 C73 161.25(11) . .
O71 Na3 C73 26.31(9) . .
O82 Na3 C73 86.84(9) . .
O72 Na3 C73 26.18(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd N21 2.016(2) .
Pd N41 2.016(3) .
Pd N11 2.019(2) .
Pd N31 2.020(2) .
N11 C12 1.333(4) .
N11 C16 1.340(4) .
C12 C13 1.386(4) .
C13 N17 1.393(4) .
C13 C14 1.394(4) .
C14 C15 1.382(5) .
C15 C16 1.385(5) .
N17 C18 1.360(4) .
C18 O19 1.214(4) .
C18 C20 1.489(4) .
C20 C51 1.389(4) .
C20 C52 1.396(4) .
N21 C26 1.335(4) .
N21 C22 1.341(4) .
C22 C23 1.377(4) .
C23 C24 1.392(4) .
C23 N27 1.413(4) .
C24 C25 1.380(5) .
C25 C26 1.379(5) .
N27 C28 1.362(4) .
C28 O29 1.227(4) .
C28 C30 1.494(4) .
O29 Na3 2.372(2) .
C30 C56 1.393(4) .
C30 C55 1.398(4) .
N31 C36 1.335(4) .
N31 C32 1.346(4) .
C32 C33 1.390(4) .
C33 C34 1.395(4) .
C33 N37 1.400(4) .
C34 C35 1.383(5) .
C35 C36 1.383(5) .
N37 C38 1.358(4) .
C38 O39 1.230(4) .
C38 C40 1.493(4) .
O39 Na3 2.390(2) .
C40 C51 1.391(4) 3_777
C40 C54 1.396(4) 3_777
N41 C42 1.336(4) .
N41 C46 1.352(4) .
C42 C43 1.395(4) .
C43 C44 1.396(4) .
C43 N47 1.401(4) .
C44 C45 1.384(4) .
C45 C46 1.370(4) .
N47 C48 1.367(4) .
C48 O49 1.221(4) .
C48 C50 1.495(4) .
C50 C55 1.388(4) 3_777
C50 C58 1.389(5) 3_777
C51 C40 1.391(4) 3_777
C52 C53 1.382(5) .
C53 C54 1.393(4) .
C54 C40 1.396(4) 3_777
C55 C50 1.388(4) 3_777
C56 C57 1.388(5) .
C57 C58 1.384(5) .
C58 C50 1.389(5) 3_777
O61 C63 1.228(4) .
O62 C63 1.218(4) .
C63 C64 1.535(5) .
C64 F67 1.288(5) .
C64 F66 1.294(5) .
C64 F65 1.307(4) .
O71 C73 1.244(4) .
O71 Na3 2.452(3) .
O72 C73 1.239(4) .
O72 Na3 2.584(2) .
C73 C74 1.547(5) .
C73 Na3 2.803(3) .
C74 F75 1.329(4) .
C74 F76 1.334(4) .
C74 F77 1.341(4) .
O81 C83 1.232(4) .
O82 C83 1.254(4) .
O82 Na3 2.582(3) .
C83 C84 1.545(5) .
C84 F85 1.316(4) .
C84 F87 1.320(4) .
C84 F86 1.334(4) .
N91 C92 1.138(7) .
C92 C93 1.442(7) .
C93 C94 1.3900 .
C93 C98 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C96 C97 1.3900 .
C97 C98 1.3900 .
N101 C102 1.153(6) .
C102 C103 1.416(6) .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C106 C107 1.3900 .
C107 C108 1.3900 .
O2 Na3 2.417(2) .
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
N17 H17A O72 0.88 2.15 2.916(3) 144.9 3_777
N27 H27A O61 0.88 1.91 2.740(4) 157.4 .
N37 H37A O1 0.88 1.96 2.831(4) 167.9 3_777
N47 H47A O82 0.88 2.24 3.110(3) 168.8 3_777
