#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:50:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003024.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_7003024
loop_
_publ_author_name
'Yuksel, Fatma'
'Gümüş, Gülay'
'Gürol, İlke'
'Ahsen, Vefa'
'Chumakov, Yurii'
'Jeanneau, Erwann'
'Luneau, Dominique'
_publ_section_title
;
 Channel architecture via self assembly of oxamide oximes complexes
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              241
_journal_page_last               252
_journal_paper_doi               10.1039/b707930c
_journal_year                    2008
_chemical_formula_sum            'C24 H50 N8 O4 Pd'
_chemical_formula_weight         621.12
_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                111.7170(10)
_cell_angle_beta                 101.7720(10)
_cell_angle_gamma                95.9320(10)
_cell_formula_units_Z            3
_cell_length_a                   10.3528(2)
_cell_length_b                   15.2183(2)
_cell_length_c                   16.3836(3)
_cell_measurement_temperature    160(2)
_cell_volume                     2301.79(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19223
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         4.664
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.8781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                8334
_reflns_number_total             10302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707930c.txt
_cod_data_source_block           vac5pd2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2301.78(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003024
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.5000 -0.5000 0.01788(5) Uani 1 2 d S . .
O1A O -0.08845(13) 0.66441(10) -0.38332(8) 0.0232(3) Uani 1 1 d . . .
H1AA H -0.1342 0.6150 -0.3842 0.035 Uiso 1 1 calc R . .
O2A O 0.21000(13) 0.50438(11) -0.59686(9) 0.0292(4) Uani 1 1 d . . .
N1A N -0.00399(15) 0.63760(11) -0.43804(10) 0.0187(4) Uani 1 1 d . . .
N2A N 0.13589(15) 0.55982(12) -0.54234(10) 0.0208(4) Uani 1 1 d . . .
N3A N 0.09271(16) 0.79751(12) -0.41369(11) 0.0242(4) Uani 1 1 d . . .
H3AA H 0.1727 0.8308 -0.4049 0.029 Uiso 1 1 calc R . .
N4A N 0.26255(16) 0.70985(13) -0.52210(11) 0.0278(4) Uani 1 1 d . . .
H4AA H 0.2779 0.7716 -0.4866 0.033 Uiso 1 1 calc R . .
C1A C 0.07847(18) 0.70069(14) -0.44936(11) 0.0196(5) Uani 1 1 d . . .
C2A C 0.16634(18) 0.65333(14) -0.51001(11) 0.0204(5) Uani 1 1 d . . .
C21A C 0.3454(2) 0.68230(18) -0.58655(14) 0.0360(6) Uani 1 1 d . . .
H21A H 0.3653 0.6180 -0.5936 0.043 Uiso 1 1 calc R . .
H21B H 0.4320 0.7290 -0.5611 0.043 Uiso 1 1 calc R . .
C12A C -0.1382(2) 0.82469(17) -0.46161(16) 0.0362(6) Uani 1 1 d . . .
H12A H -0.2044 0.8618 -0.4366 0.043 Uiso 1 1 calc R . .
H12B H -0.1753 0.7555 -0.4805 0.043 Uiso 1 1 calc R . .
C11A C -0.0100(2) 0.85308(16) -0.38801(14) 0.0298(5) Uani 1 1 d . . .
H11A H 0.0272 0.9222 -0.3696 0.036 Uiso 1 1 calc R . .
H11B H -0.0310 0.8456 -0.3343 0.036 Uiso 1 1 calc R . .
C13A C -0.1215(3) 0.84138(19) -0.54421(16) 0.0450(7) Uani 1 1 d . . .
H13A H -0.0614 0.8001 -0.5725 0.054 Uiso 1 1 calc R . .
H13B H -0.0780 0.9095 -0.5250 0.054 Uiso 1 1 calc R . .
C23A C 0.3726(3) 0.6620(2) -0.74174(16) 0.0517(8) Uani 1 1 d . . .
H23A H 0.4573 0.7106 -0.7103 0.062 Uiso 1 1 calc R . .
H23B H 0.3959 0.5977 -0.7535 0.062 Uiso 1 1 calc R . .
C22A C 0.2810(3) 0.6789(2) -0.67720(17) 0.0585(8) Uani 1 1 d . . .
H22A H 0.2508 0.7405 -0.6693 0.070 Uiso 1 1 calc R . .
H22B H 0.2001 0.6266 -0.7057 0.070 Uiso 1 1 calc R . .
C14A C -0.2541(3) 0.8194(2) -0.61386(18) 0.0536(8) Uani 1 1 d . . .
H14A H -0.2962 0.7509 -0.6337 0.064 Uiso 1 1 calc R . .
H14B H -0.3147 0.8595 -0.5847 0.064 Uiso 1 1 calc R . .
C15A C -0.2417(4) 0.8374(2) -0.6952(2) 0.0851(12) Uani 1 1 d . . .
H15A H -0.3311 0.8225 -0.7369 0.128 Uiso 1 1 calc R . .
H15B H -0.1845 0.7962 -0.7259 0.128 Uiso 1 1 calc R . .
H15C H -0.2011 0.9053 -0.6764 0.128 Uiso 1 1 calc R . .
C24A C 0.3177(4) 0.6666(3) -0.8293(2) 0.0819(11) Uani 1 1 d . . .
H24A H 0.2978 0.7317 -0.8176 0.098 Uiso 1 1 calc R . .
H24B H 0.2313 0.6197 -0.8598 0.098 Uiso 1 1 calc R . .
C25A C 0.4060(4) 0.6464(3) -0.8935(2) 0.1015(15) Uani 1 1 d . . .
H25A H 0.3613 0.6527 -0.9493 0.152 Uiso 1 1 calc R . .
H25B H 0.4227 0.5807 -0.9086 0.152 Uiso 1 1 calc R . .
H25C H 0.4918 0.6926 -0.8646 0.152 Uiso 1 1 calc R . .
Pd2 Pd 0.0000 0.0000 0.0000 0.01769(5) Uani 1 2 d S . .
O1B O -0.22628(12) 0.10245(11) 0.03098(9) 0.0273(4) Uani 1 1 d . . .
H1BA H -0.2559 0.0586 -0.0216 0.041 Uiso 1 1 calc R . .
O2B O 0.26266(12) 0.04673(10) 0.12694(8) 0.0210(3) Uani 1 1 d . . .
N1B N -0.09417(15) 0.09720(12) 0.06780(10) 0.0208(4) Uani 1 1 d . . .
N2B N 0.14374(15) 0.07359(12) 0.11335(10) 0.0196(4) Uani 1 1 d . . .
N3B N -0.06340(16) 0.23695(13) 0.20467(11) 0.0260(4) Uani 1 1 d . . .
H3BA H -0.0020 0.2723 0.2558 0.031 Uiso 1 1 calc R . .
N4B N 0.20518(15) 0.20467(12) 0.25650(10) 0.0227(4) Uani 1 1 d . . .
H4BA H 0.1891 0.2073 0.3080 0.027 Uiso 1 1 calc R . .
C1B C -0.02644(18) 0.16231(14) 0.14734(11) 0.0183(4) Uani 1 1 d . . .
C2B C 0.11493(18) 0.14676(14) 0.17468(11) 0.0197(4) Uani 1 1 d . . .
C21B C 0.3287(2) 0.26207(16) 0.25712(14) 0.0302(5) Uani 1 1 d . . .
H21C H 0.3060 0.3121 0.2346 0.036 Uiso 1 1 calc R . .
H21D H 0.3763 0.2199 0.2165 0.036 Uiso 1 1 calc R . .
C11B C -0.1935(2) 0.26841(16) 0.19400(14) 0.0303(6) Uani 1 1 d . . .
H11C H -0.2103 0.2983 0.2548 0.036 Uiso 1 1 calc R . .
H11D H -0.2659 0.2110 0.1569 0.036 Uiso 1 1 calc R . .
C12B C -0.2009(2) 0.33916(18) 0.14989(16) 0.0390(6) Uani 1 1 d . . .
H12C H -0.1948 0.3065 0.0865 0.047 Uiso 1 1 calc R . .
H12D H -0.2901 0.3578 0.1471 0.047 Uiso 1 1 calc R . .
C22B C 0.4189(2) 0.30958(18) 0.35380(16) 0.0376(6) Uani 1 1 d . . .
H22C H 0.4430 0.2584 0.3743 0.045 Uiso 1 1 calc R . .
H22D H 0.3672 0.3473 0.3941 0.045 Uiso 1 1 calc R . .
C23B C 0.5481(3) 0.3761(2) 0.36516(19) 0.0499(8) Uani 1 1 d . . .
H23C H 0.6035 0.3987 0.4287 0.060 Uiso 1 1 calc R . .
H23D H 0.5997 0.3384 0.3247 0.060 Uiso 1 1 calc R . .
C25B C 0.6582(3) 0.5370(2) 0.3764(2) 0.0610(9) Uani 1 1 d . . .
H25D H 0.6374 0.5915 0.3613 0.092 Uiso 1 1 calc R . .
H25E H 0.7246 0.5086 0.3453 0.092 Uiso 1 1 calc R . .
H25F H 0.6950 0.5597 0.4424 0.092 Uiso 1 1 calc R . .
C13B C -0.0937(3) 0.4295(2) 0.1971(2) 0.0572(9) Uani 1 1 d . . .
H13C H -0.0044 0.4114 0.1983 0.069 Uiso 1 1 calc R . .
H13D H -0.0981 0.4618 0.2609 0.069 Uiso 1 1 calc R . .
C24B C 0.5276(3) 0.4597(2) 0.3450(3) 0.0757(10) Uani 1 1 d . . .
H24C H 0.4601 0.4897 0.3752 0.091 Uiso 1 1 calc R . .
H24D H 0.4904 0.4380 0.2785 0.091 Uiso 1 1 calc R . .
C14B C -0.1073(4) 0.5013(2) 0.1510(3) 0.0755(11) Uani 1 1 d . . .
H14C H -0.0253 0.5526 0.1784 0.091 Uiso 1 1 calc R . .
H14D H -0.1126 0.4670 0.0856 0.091 Uiso 1 1 calc R . .
C15B C -0.2272(5) 0.5470(3) 0.1597(3) 0.1045(14) Uani 1 1 d . . .
H15D H -0.2300 0.5911 0.1286 0.157 Uiso 1 1 calc R . .
H15E H -0.2213 0.5831 0.2242 0.157 Uiso 1 1 calc R . .
H15F H -0.3091 0.4969 0.1318 0.157 Uiso 1 1 calc R . .
Pd3 Pd 0.5000 1.0000 -0.5000 0.01719(5) Uani 1 2 d S . .
O1C O 0.68929(12) 1.08827(10) -0.56964(8) 0.0219(3) Uani 1 1 d . . .
H1CA H 0.7338 1.0865 -0.5215 0.033 Uiso 1 1 calc R . .
O2C O 0.20690(12) 0.92996(10) -0.58195(9) 0.0267(3) Uani 1 1 d . . .
N1C N 0.55797(15) 1.04626(11) -0.58738(10) 0.0193(4) Uani 1 1 d . . .
N2C N 0.32674(15) 0.97139(12) -0.59085(10) 0.0198(4) Uani 1 1 d . . .
N3C N 0.47425(16) 1.07186(12) -0.72288(10) 0.0246(4) Uani 1 1 d . . .
H3CA H 0.3974 1.0704 -0.7587 0.030 Uiso 1 1 calc R . .
N4C N 0.22489(16) 0.96541(13) -0.73642(10) 0.0273(4) Uani 1 1 d . . .
H4CA H 0.2271 1.0006 -0.7685 0.033 Uiso 1 1 calc R . .
C1C C 0.46427(18) 1.03978(14) -0.65765(11) 0.0188(4) Uani 1 1 d . . .
C2C C 0.32815(18) 0.98896(14) -0.66238(12) 0.0201(5) Uani 1 1 d . . .
C11C C 0.5953(2) 1.10888(16) -0.74239(13) 0.0284(5) Uani 1 1 d . . .
H11E H 0.6584 1.1552 -0.6845 0.034 Uiso 1 1 calc R . .
H11F H 0.5702 1.1444 -0.7812 0.034 Uiso 1 1 calc R . .
C22C C 0.0613(2) 0.84291(17) -0.87099(14) 0.0325(6) Uani 1 1 d . . .
H22E H 0.0248 0.8914 -0.8909 0.039 Uiso 1 1 calc R . .
H22F H 0.1393 0.8281 -0.8963 0.039 Uiso 1 1 calc R . .
C23C C -0.0456(2) 0.75188(17) -0.90955(14) 0.0343(6) Uani 1 1 d . . .
H23E H -0.1220 0.7658 -0.8822 0.041 Uiso 1 1 calc R . .
H23F H -0.0078 0.7022 -0.8922 0.041 Uiso 1 1 calc R . .
C21C C 0.1089(2) 0.88587(17) -0.76804(13) 0.0304(5) Uani 1 1 d . . .
H21E H 0.0349 0.9101 -0.7420 0.036 Uiso 1 1 calc R . .
H21F H 0.1347 0.8355 -0.7469 0.036 Uiso 1 1 calc R . .
C12C C 0.6661(2) 1.03076(17) -0.78959(14) 0.0332(6) Uani 1 1 d . . .
H12E H 0.6927 0.9960 -0.7503 0.040 Uiso 1 1 calc R . .
H12F H 0.7492 1.0610 -0.7977 0.040 Uiso 1 1 calc R . .
C13C C 0.5798(2) 0.95876(18) -0.88174(15) 0.0367(6) Uani 1 1 d . . .
H13E H 0.5501 0.9942 -0.9199 0.044 Uiso 1 1 calc R . .
H13F H 0.4984 0.9270 -0.8731 0.044 Uiso 1 1 calc R . .
C14C C 0.6504(3) 0.8814(2) -0.93248(16) 0.0441(7) Uani 1 1 d . . .
H14E H 0.6781 0.8445 -0.8955 0.053 Uiso 1 1 calc R . .
H14F H 0.7328 0.9127 -0.9406 0.053 Uiso 1 1 calc R . .
C24C C -0.0974(3) 0.7119(2) -1.01272(16) 0.0491(8) Uani 1 1 d . . .
H24E H -0.1407 0.7600 -1.0297 0.059 Uiso 1 1 calc R . .
H24F H -0.0201 0.7023 -1.0398 0.059 Uiso 1 1 calc R . .
C15C C 0.5610(3) 0.8120(2) -1.02550(17) 0.0558(9) Uani 1 1 d . . .
H15G H 0.6104 0.7634 -1.0555 0.084 Uiso 1 1 calc R . .
H15H H 0.5352 0.8480 -1.0630 0.084 Uiso 1 1 calc R . .
H15I H 0.4800 0.7800 -1.0178 0.084 Uiso 1 1 calc R . .
C25C C -0.1971(4) 0.6177(2) -1.0524(2) 0.0687(10) Uani 1 1 d . . .
H25G H -0.2268 0.5958 -1.1187 0.103 Uiso 1 1 calc R . .
H25H H -0.2750 0.6268 -1.0270 0.103 Uiso 1 1 calc R . .
H25I H -0.1544 0.5691 -1.0373 0.103 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'
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
_geom_angle_publ_flag
N1A Pd1 N1A 180.00(9) . 2_564 ?
N1A Pd1 N2A 78.99(7) . . ?
N1A Pd1 N2A 101.01(7) 2_564 . ?
N1A Pd1 N2A 101.01(7) . 2_564 ?
N1A Pd1 N2A 78.99(7) 2_564 2_564 ?
N2A Pd1 N2A 180.000(1) . 2_564 ?
N1A O1A H1AA 109.5 . . ?
C1A N1A O1A 122.19(16) . . ?
C1A N1A Pd1 118.02(13) . . ?
O1A N1A Pd1 119.76(12) . . ?
C2A N2A O2A 119.96(16) . . ?
C2A N2A Pd1 118.31(13) . . ?
O2A N2A Pd1 121.27(12) . . ?
C1A N3A C11A 127.10(16) . . ?
C1A N3A H3AA 116.4 . . ?
C11A N3A H3AA 116.4 . . ?
C2A N4A C21A 128.55(18) . . ?
C2A N4A H4AA 115.7 . . ?
C21A N4A H4AA 115.7 . . ?
N1A C1A N3A 127.94(18) . . ?
N1A C1A C2A 112.29(17) . . ?
N3A C1A C2A 119.77(17) . . ?
N2A C2A N4A 129.13(18) . . ?
N2A C2A C1A 112.17(17) . . ?
N4A C2A C1A 118.69(17) . . ?
N4A C21A C22A 113.4(2) . . ?
N4A C21A H21A 108.9 . . ?
C22A C21A H21A 108.9 . . ?
N4A C21A H21B 108.9 . . ?
C22A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C11A C12A C13A 113.7(2) . . ?
C11A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
C11A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
N3A C11A C12A 114.43(17) . . ?
N3A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
N3A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C12A C13A C14A 112.4(2) . . ?
C12A C13A H13A 109.1 . . ?
C14A C13A H13A 109.1 . . ?
C12A C13A H13B 109.1 . . ?
C14A C13A H13B 109.1 . . ?
H13A C13A H13B 107.9 . . ?
C24A C23A C22A 116.1(3) . . ?
C24A C23A H23A 108.3 . . ?
C22A C23A H23A 108.3 . . ?
C24A C23A H23B 108.3 . . ?
C22A C23A H23B 108.3 . . ?
H23A C23A H23B 107.4 . . ?
C21A C22A C23A 114.0(2) . . ?
C21A C22A H22A 108.8 . . ?
C23A C22A H22A 108.8 . . ?
C21A C22A H22B 108.8 . . ?
C23A C22A H22B 108.8 . . ?
H22A C22A H22B 107.6 . . ?
C15A C14A C13A 113.8(3) . . ?
C15A C14A H14A 108.8 . . ?
C13A C14A H14A 108.8 . . ?
C15A C14A H14B 108.8 . . ?
C13A C14A H14B 108.8 . . ?
H14A C14A H14B 107.7 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C23A C24A C25A 115.7(3) . . ?
C23A C24A H24A 108.3 . . ?
C25A C24A H24A 108.3 . . ?
C23A C24A H24B 108.3 . . ?
C25A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N1B Pd2 N1B 180.00(14) 2 . ?
N1B Pd2 N2B 100.46(6) 2 . ?
N1B Pd2 N2B 79.54(6) . . ?
N1B Pd2 N2B 79.54(6) 2 2 ?
N1B Pd2 N2B 100.46(6) . 2 ?
N2B Pd2 N2B 180.00(7) . 2 ?
N1B O1B H1BA 109.5 . . ?
C1B N1B O1B 119.50(16) . . ?
C1B N1B Pd2 117.82(13) . . ?
O1B N1B Pd2 122.53(10) . . ?
C2B N2B O2B 122.24(14) . . ?
C2B N2B Pd2 116.70(12) . . ?
O2B N2B Pd2 121.01(11) . . ?
C1B N3B C11B 128.68(15) . . ?
C1B N3B H3BA 115.7 . . ?
C11B N3B H3BA 115.7 . . ?
C2B N4B C21B 119.34(16) . . ?
C2B N4B H4BA 120.3 . . ?
C21B N4B H4BA 120.3 . . ?
N1B C1B N3B 129.96(17) . . ?
N1B C1B C2B 112.08(16) . . ?
N3B C1B C2B 117.97(14) . . ?
N2B C2B N4B 123.07(17) . . ?
N2B C2B C1B 113.81(14) . . ?
N4B C2B C1B 123.12(16) . . ?
N4B C21B C22B 109.14(18) . . ?
N4B C21B H21C 109.9 . . ?
C22B C21B H21C 109.9 . . ?
N4B C21B H21D 109.9 . . ?
C22B C21B H21D 109.9 . . ?
H21C C21B H21D 108.3 . . ?
N3B C11B C12B 113.87(19) . . ?
N3B C11B H11C 108.8 . . ?
C12B C11B H11C 108.8 . . ?
N3B C11B H11D 108.8 . . ?
C12B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
C11B C12B C13B 115.0(2) . . ?
C11B C12B H12C 108.5 . . ?
C13B C12B H12C 108.5 . . ?
C11B C12B H12D 108.5 . . ?
C13B C12B H12D 108.5 . . ?
H12C C12B H12D 107.5 . . ?
C21B C22B C23B 114.6(2) . . ?
C21B C22B H22C 108.6 . . ?
C23B C22B H22C 108.6 . . ?
C21B C22B H22D 108.6 . . ?
C23B C22B H22D 108.6 . . ?
H22C C22B H22D 107.6 . . ?
C24B C23B C22B 114.6(2) . . ?
C24B C23B H23C 108.6 . . ?
C22B C23B H23C 108.6 . . ?
C24B C23B H23D 108.6 . . ?
C22B C23B H23D 108.6 . . ?
H23C C23B H23D 107.6 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C12B C13B C14B 113.4(2) . . ?
C12B C13B H13C 108.9 . . ?
C14B C13B H13C 108.9 . . ?
C12B C13B H13D 108.9 . . ?
C14B C13B H13D 108.9 . . ?
H13C C13B H13D 107.7 . . ?
C23B C24B C25B 113.6(3) . . ?
C23B C24B H24C 108.8 . . ?
C25B C24B H24C 108.8 . . ?
C23B C24B H24D 108.8 . . ?
C25B C24B H24D 108.8 . . ?
H24C C24B H24D 107.7 . . ?
C15B C14B C13B 113.8(3) . . ?
C15B C14B H14C 108.8 . . ?
C13B C14B H14C 108.8 . . ?
C15B C14B H14D 108.8 . . ?
C13B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N2C Pd3 N2C 180.000(1) 2_674 . ?
N2C Pd3 N1C 79.36(6) 2_674 2_674 ?
N2C Pd3 N1C 100.64(6) . 2_674 ?
N2C Pd3 N1C 100.64(6) 2_674 . ?
N2C Pd3 N1C 79.36(6) . . ?
N1C Pd3 N1C 180.000(1) 2_674 . ?
N1C O1C H1CA 109.5 . . ?
C1C N1C O1C 123.18(16) . . ?
C1C N1C Pd3 117.04(13) . . ?
O1C N1C Pd3 119.64(11) . . ?
C2C N2C O2C 120.14(14) . . ?
C2C N2C Pd3 117.61(12) . . ?
O2C N2C Pd3 122.19(11) . . ?
C1C N3C C11C 128.93(16) . . ?
C1C N3C H3CA 115.5 . . ?
C11C N3C H3CA 115.5 . . ?
C2C N4C C21C 125.40(18) . . ?
C2C N4C H4CA 117.3 . . ?
C21C N4C H4CA 117.3 . . ?
N1C C1C N3C 129.16(17) . . ?
N1C C1C C2C 112.67(17) . . ?
N3C C1C C2C 118.16(15) . . ?
N2C C2C N4C 127.07(18) . . ?
N2C C2C C1C 112.87(15) . . ?
N4C C2C C1C 120.05(17) . . ?
N3C C11C C12C 113.29(18) . . ?
N3C C11C H11E 108.9 . . ?
C12C C11C H11E 108.9 . . ?
N3C C11C H11F 108.9 . . ?
C12C C11C H11F 108.9 . . ?
H11E C11C H11F 107.7 . . ?
C23C C22C C21C 113.37(19) . . ?
C23C C22C H22E 108.9 . . ?
C21C C22C H22E 108.9 . . ?
C23C C22C H22F 108.9 . . ?
C21C C22C H22F 108.9 . . ?
H22E C22C H22F 107.7 . . ?
C22C C23C C24C 113.0(2) . . ?
C22C C23C H23E 109.0 . . ?
C24C C23C H23E 109.0 . . ?
C22C C23C H23F 109.0 . . ?
C24C C23C H23F 109.0 . . ?
H23E C23C H23F 107.8 . . ?
N4C C21C C22C 110.22(18) . . ?
N4C C21C H21E 109.6 . . ?
C22C C21C H21E 109.6 . . ?
N4C C21C H21F 109.6 . . ?
C22C C21C H21F 109.6 . . ?
H21E C21C H21F 108.1 . . ?
C11C C12C C13C 113.03(18) . . ?
C11C C12C H12E 109.0 . . ?
C13C C12C H12E 109.0 . . ?
C11C C12C H12F 109.0 . . ?
C13C C12C H12F 109.0 . . ?
H12E C12C H12F 107.8 . . ?
C12C C13C C14C 114.19(19) . . ?
C12C C13C H13E 108.7 . . ?
C14C C13C H13E 108.7 . . ?
C12C C13C H13F 108.7 . . ?
C14C C13C H13F 108.7 . . ?
H13E C13C H13F 107.6 . . ?
C13C C14C C15C 112.4(2) . . ?
C13C C14C H14E 109.1 . . ?
C15C C14C H14E 109.1 . . ?
C13C C14C H14F 109.1 . . ?
C15C C14C H14F 109.1 . . ?
H14E C14C H14F 107.9 . . ?
C25C C24C C23C 113.4(2) . . ?
C25C C24C H24E 108.9 . . ?
C23C C24C H24E 108.9 . . ?
C25C C24C H24F 108.9 . . ?
C23C C24C H24F 108.9 . . ?
H24E C24C H24F 107.7 . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1A 1.9693(16) . ?
Pd1 N1A 1.9693(16) 2_564 ?
Pd1 N2A 1.9723(16) . ?
Pd1 N2A 1.9723(16) 2_564 ?
O1A N1A 1.363(2) . ?
O1A H1AA 0.8400 . ?
O2A N2A 1.398(2) . ?
N1A C1A 1.308(3) . ?
N2A C2A 1.299(3) . ?
N3A C1A 1.348(3) . ?
N3A C11A 1.459(3) . ?
N3A H3AA 0.8800 . ?
N4A C2A 1.342(3) . ?
N4A C21A 1.463(3) . ?
N4A H4AA 0.8800 . ?
C1A C2A 1.519(3) . ?
C21A C22A 1.478(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C12A C11A 1.498(3) . ?
C12A C13A 1.506(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C13A C14A 1.511(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C23A C24A 1.462(4) . ?
C23A C22A 1.531(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C14A C15A 1.482(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C24A C25A 1.500(5) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
Pd2 N1B 1.9740(16) 2 ?
Pd2 N1B 1.9740(16) . ?
Pd2 N2B 1.9763(13) . ?
Pd2 N2B 1.9763(13) 2 ?
O1B N1B 1.401(2) . ?
O1B H1BA 0.8400 . ?
O2B N2B 1.339(2) . ?
N1B C1B 1.304(2) . ?
N2B C2B 1.304(2) . ?
N3B C1B 1.329(2) . ?
N3B C11B 1.474(3) . ?
N3B H3BA 0.8800 . ?
N4B C2B 1.376(2) . ?
N4B C21B 1.468(3) . ?
N4B H4BA 0.8800 . ?
C1B C2B 1.510(3) . ?
C21B C22B 1.521(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C11B C12B 1.502(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.507(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C22B C23B 1.526(4) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.453(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C25B C24B 1.555(4) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C13B C14B 1.544(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C14B C15B 1.490(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Pd3 N2C 1.9729(14) 2_674 ?
Pd3 N2C 1.9729(14) . ?
Pd3 N1C 1.9786(16) 2_674 ?
Pd3 N1C 1.9786(16) . ?
O1C N1C 1.3647(19) . ?
O1C H1CA 0.8400 . ?
O2C N2C 1.392(2) . ?
N1C C1C 1.310(2) . ?
N2C C2C 1.297(3) . ?
N3C C1C 1.346(3) . ?
N3C C11C 1.463(3) . ?
N3C H3CA 0.8800 . ?
N4C C2C 1.346(2) . ?
N4C C21C 1.468(3) . ?
N4C H4CA 0.8800 . ?
C1C C2C 1.509(3) . ?
C11C C12C 1.510(3) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C22C C23C 1.514(3) . ?
C22C C21C 1.514(3) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.521(3) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C12C C13C 1.517(3) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.521(4) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.525(3) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C24C C25C 1.509(4) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
