##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2003-07-11
_journal_date_accepted     2003-07-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue      8
_journal_page_first     m652
_journal_page_last     m654
_journal_paper_category     EM
_publ_contact_author_name     'Professor Daniel L. Reger'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC  29208
USA
;
_publ_contact_author_email     reger@mail.chem.sc.edu
_publ_contact_author_fax     '803 777 9521'
_publ_contact_author_phone     '803 777 2587'
_publ_section_title
;
[N,N'-Bis(2-pyridylmethyl)oxamidato]palladium(II) monohydrate
chloroform hemisolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Reger, Daniel L.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC 29208
USA
;
    'Smith, Delia M. Ciurtin'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC 29208
USA
;
    'Shimizu, Ken D.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC 29208
USA
;
    'Smith, Mark D.'
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC 29208
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(N,N'-bis(2-pyridylmethyl)oxamide)palladium(II) hydrate
chloroform hemisolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H12 N4 O2 Pd, H2 O, 0.5C H Cl3'
_chemical_formula_sum     'C14.50 H14.50 Cl1.50 N4 O3 Pd'
_chemical_formula_iupac     '[Pd (C14 H12 N4 O2)], H2 O, 0.5C H Cl3'
_chemical_formula_weight     452.38
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.3145(5)
_cell_length_b     10.2252(6)
_cell_length_c     21.7212(14)
_cell_angle_alpha     80.233(2)
_cell_angle_beta     89.126(2)
_cell_angle_gamma     82.418(2)
_cell_volume     1586.99(18)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6121
_cell_measurement_theta_min     2.391
_cell_measurement_theta_max     26.362
_cell_measurement_temperature     150(2)
_exptl_crystal_description     irregular
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.893
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     900
_exptl_absorpt_coefficient_mu     1.444
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1999)'
_exptl_absorpt_correction_T_min     0.6493
_exptl_absorpt_correction_T_max     0.7940
_exptl_special_details
;
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14485
_diffrn_reflns_av_R_equivalents     0.0199
_diffrn_reflns_av_sigmaI/netI     0.0272
_diffrn_reflns_theta_min     1.90
_diffrn_reflns_theta_max     26.38
_diffrn_reflns_theta_full     26.38
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     none
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional R-factors
R are based on F, with F set to zero for negative F². The
threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the
choice of reflections for refinement. R-factors based on F²
are statistically about twice as large as those based on F, and
R- factors based on ALL data will be even larger.
;
_reflns_number_total     6448
_reflns_number_gt     6116
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0258
_refine_ls_R_factor_gt     0.0242
_refine_ls_wR_factor_gt     0.0612
_refine_ls_wR_factor_ref     0.0623
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_restrained_S_all     1.064
_refine_ls_number_reflns     6448
_refine_ls_number_parameters     449
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0295P)²+1.3475P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'geom & difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.537
_refine_diff_density_min     -0.587
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART-NT (Bruker, 1999)'
_computing_cell_refinement     'SAINT-Plus-NT (Bruker, 1999)'
_computing_data_reduction     'SAINT-Plus-NT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'ATOMS (Dowty, 2001)'
_computing_publication_material     'SHELXTL (Sheldrick, 1997b)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pd1 0.29493(2) 0.582220(16) 0.006690(7) 0.01718(6) Uani d . 1 . . Pd
    C1 0.1961(3) 0.2943(2) 0.04870(12) 0.0245(5) Uani d . 1 . . C
    H1 0.2245 0.3032 0.0902 0.029 Uiso calc R 1 . . H
    C2 0.1409(4) 0.1759(3) 0.03850(13) 0.0306(6) Uani d . 1 . . C
    H2 0.1302 0.1052 0.0723 0.037 Uiso calc R 1 . . H
    C3 0.1014(3) 0.1622(2) -0.02181(14) 0.0309(6) Uani d . 1 . . C
    H3 0.0651 0.0811 -0.0302 0.037 Uiso calc R 1 . . H
    C4 0.1150(3) 0.2673(3) -0.06970(13) 0.0275(5) Uani d . 1 . . C
    H4 0.0869 0.2595 -0.1114 0.033 Uiso calc R 1 . . H
    C5 0.1700(3) 0.3849(2) -0.05679(11) 0.0208(5) Uani d . 1 . . C
    C6 0.1859(3) 0.5011(2) -0.10862(11) 0.0236(5) Uani d . 1 . . C
    H6C 0.2716 0.4722 -0.1409 0.028 Uiso calc R 1 . . H
    H6D 0.0637 0.5338 -0.1285 0.028 Uiso calc R 1 . . H
    C7 0.2673(3) 0.7275(2) -0.11457(11) 0.0234(5) Uani d . 1 . . C
    C8 0.3323(3) 0.8223(2) -0.07333(12) 0.0247(5) Uani d . 1 . . C
    C9 0.3989(3) 0.8311(2) 0.03579(12) 0.0262(5) Uani d . 1 . . C
    H9A 0.3105 0.9133 0.0359 0.031 Uiso calc R 1 . . H
    H9B 0.5243 0.8573 0.0296 0.031 Uiso calc R 1 . . H
    C10 0.3905(3) 0.7381(2) 0.09720(12) 0.0241(5) Uani d . 1 . . C
    C11 0.4248(4) 0.7784(3) 0.15324(13) 0.0327(6) Uani d . 1 . . C
    H11 0.4588 0.8650 0.1532 0.039 Uiso calc R 1 . . H
    C12 0.4097(4) 0.6938(3) 0.20875(13) 0.0360(6) Uani d . 1 . . C
    H12 0.4328 0.7209 0.2473 0.043 Uiso calc R 1 . . H
    C13 0.3603(3) 0.5685(3) 0.20750(12) 0.0318(6) Uani d . 1 . . C
    H13 0.3462 0.5088 0.2453 0.038 Uiso calc R 1 . . H
    C14 0.3315(3) 0.5311(3) 0.15089(11) 0.0250(5) Uani d . 1 . . C
    H14 0.3006 0.4439 0.1505 0.030 Uiso calc R 1 . . H
    N1 0.2115(3) 0.39790(19) 0.00236(9) 0.0201(4) Uani d . 1 . . N
    N2 0.2538(3) 0.6069(2) -0.08289(9) 0.0224(4) Uani d . 1 . . N
    N3 0.3534(3) 0.76409(19) -0.01415(10) 0.0232(4) Uani d . 1 . . N
    N4 0.3455(3) 0.6133(2) 0.09597(9) 0.0206(4) Uani d . 1 . . N
    O1 0.2308(3) 0.76720(19) -0.17076(8) 0.0358(4) Uani d . 1 . . O
    O2 0.3570(3) 0.93793(19) -0.09586(10) 0.0387(5) Uani d . 1 . . O
    Pd2 0.31091(2) 0.935265(15) 0.482672(7) 0.01551(5) Uani d . 1 . . Pd
    C15 0.0897(3) 1.2047(2) 0.50333(11) 0.0205(4) Uani d . 1 . . C
    H15 0.0940 1.1697 0.5468 0.025 Uiso calc R 1 . . H
    C16 -0.0011(3) 1.3317(2) 0.48363(11) 0.0229(5) Uani d . 1 . . C
    H16 -0.0589 1.3824 0.5131 0.028 Uiso calc R 1 . . H
    C17 -0.0072(3) 1.3845(2) 0.42056(12) 0.0233(5) Uani d . 1 . . C
    H17 -0.0688 1.4718 0.4060 0.028 Uiso calc R 1 . . H
    C18 0.0787(3) 1.3072(2) 0.37906(11) 0.0214(5) Uani d . 1 . . C
    H18 0.0773 1.3414 0.3356 0.026 Uiso calc R 1 . . H
    C19 0.1670(3) 1.1794(2) 0.40149(10) 0.0185(4) Uani d . 1 . . C
    C20 0.2582(3) 1.0927(2) 0.35713(10) 0.0196(4) Uani d . 1 . . C
    H20A 0.1662 1.0780 0.3269 0.024 Uiso calc R 1 . . H
    H20B 0.3559 1.1376 0.3335 0.024 Uiso calc R 1 . . H
    C21 0.4439(3) 0.8722(2) 0.36892(10) 0.0180(4) Uani d . 1 . . C
    C22 0.5091(3) 0.7473(2) 0.41868(11) 0.0193(4) Uani d . 1 . . C
    C23 0.4807(3) 0.6628(2) 0.53109(10) 0.0201(4) Uani d . 1 . . C
    H23A 0.6151 0.6348 0.5366 0.024 Uiso calc R 1 . . H
    H23B 0.4213 0.5828 0.5275 0.024 Uiso calc R 1 . . H
    C24 0.4042(3) 0.7225(2) 0.58660(10) 0.0183(4) Uani d . 1 . . C
    C25 0.4154(3) 0.6471(2) 0.64637(11) 0.0223(5) Uani d . 1 . . C
    H25 0.4704 0.5563 0.6527 0.027 Uiso calc R 1 . . H
    C26 0.3462(3) 0.7047(2) 0.69646(11) 0.0234(5) Uani d . 1 . . C
    H26 0.3537 0.6542 0.7375 0.028 Uiso calc R 1 . . H
    C27 0.2655(3) 0.8376(2) 0.68608(11) 0.0221(5) Uani d . 1 . . C
    H27 0.2190 0.8800 0.7198 0.026 Uiso calc R 1 . . H
    C28 0.2544(3) 0.9062(2) 0.62565(11) 0.0204(5) Uani d . 1 . . C
    H28 0.1972 0.9965 0.6184 0.024 Uiso calc R 1 . . H
    N5 0.1725(2) 1.12833(18) 0.46343(9) 0.0179(4) Uani d . 1 . . N
    N6 0.3377(3) 0.96565(18) 0.39279(9) 0.0192(4) Uani d . 1 . . N
    N7 0.4455(3) 0.76198(18) 0.47499(9) 0.0199(4) Uani d . 1 . . N
    N8 0.3210(2) 0.85142(18) 0.57619(9) 0.0175(4) Uani d . 1 . . N
    O3 0.4915(2) 0.87758(16) 0.31343(7) 0.0236(3) Uani d . 1 . . O
    O4 0.6081(2) 0.64925(16) 0.40431(8) 0.0273(4) Uani d . 1 . . O
    O5 0.1156(3) 0.2850(2) 0.21671(10) 0.0396(5) Uani d D 1 . . O
    H5A 0.016(3) 0.263(3) 0.2054(17) 0.054(11) Uiso d D 1 . . H
    H5B 0.199(4) 0.221(3) 0.2139(19) 0.066(13) Uiso d D 1 . . H
    O6 0.4016(3) 0.0808(2) 0.20769(10) 0.0411(5) Uani d D 1 . . O
    H6A 0.427(4) 0.025(3) 0.2395(10) 0.043(9) Uiso d D 1 . . H
    H6B 0.489(4) 0.095(4) 0.1834(15) 0.070(13) Uiso d D 1 . . H
    C29 -0.1266(3) 0.7463(2) 0.28434(12) 0.0264(5) Uani d . 1 . . C
    H29 -0.2459 0.7547 0.3074 0.032 Uiso calc R 1 . . H
    Cl1 -0.13785(12) 0.87710(7) 0.21978(3) 0.04359(18) Uani d . 1 . . Cl
    Cl2 -0.09492(9) 0.58953(6) 0.25947(3) 0.03162(14) Uani d . 1 . . Cl
    Cl3 0.05370(10) 0.75798(9) 0.33562(3) 0.04393(18) Uani d . 1 . . Cl
_geom_special_details
;
## Least-squares planes
Least-squares planes (x,y,z in crystal coordinates) and deviations
from them (* indicates atom used to define plane)
#
6.7321 (0.0008) x - 2.5582 (0.0021) y - 3.4504 (0.0048) z = 0.3637
(0.0015)
 *    0.1093 (0.0005)  Pd1
 *    0.0356 (0.0022)  C1
 *    0.0019 (0.0022)  C2
 *   -0.0210 (0.0022)  C3
 *   -0.0330 (0.0022)  C4
 *   -0.0077 (0.0020)  C5
 *   -0.0195 (0.0022)  C6
 *   -0.0295 (0.0021)  C7
 *    0.0230 (0.0022)  C8
 *    0.0720 (0.0023)  C9
 *    0.0420 (0.0021)  C10
 *   -0.0240 (0.0023)  C11
 *   -0.1008 (0.0023)  C12
 *   -0.1087 (0.0022)  C13
 *   -0.0110 (0.0022)  C14
 *    0.0341 (0.0018)  N1
 *    0.0781 (0.0019)  N2
 *    0.1095 (0.0019)  N3
 *    0.0624 (0.0018)  N4
 *   -0.1836 (0.0018)  O1
 *   -0.0290 (0.0019)  O2
Rms deviation of fitted atoms = 0.0703
#
6.6331 (0.0008) x + 5.2942 (0.0018) y + 4.5122 (0.0044) z = 9.1975
(0.0028)
Angle to previous plane (with approximate esd) = 47.94 ( 0.01 )
 *   -0.0058 (0.0004)  Pd2
 *    0.0465 (0.0021)  C15
 *    0.0275 (0.0020)  C16
 *   -0.0177 (0.0020)  C17
 *   -0.0443 (0.0021)  C18
 *   -0.0342 (0.0020)  C19
 *   -0.0882 (0.0022)  C20
 *    0.0289 (0.0019)  C21
 *    0.0249 (0.0020)  C22
 *   -0.1035 (0.0022)  C23
 *   -0.0444 (0.0020)  C24
 *   -0.0998 (0.0021)  C25
 *   -0.0277 (0.0020)  C26
 *    0.0933 (0.0020)  C27
 *    0.1109 (0.0021)  C28
 *    0.0116 (0.0018)  N5
 *   -0.0731 (0.0019)  N6
 *   -0.0654 (0.0019)  N7
 *    0.0392 (0.0018)  N8
 *    0.1233 (0.0016)  O3
 *    0.0980 (0.0017)  O4
Rms deviation of fitted atoms = 0.0677
#####
6.6681 (0.0028) x - 2.7182 (0.0090) y - 3.9365 (0.0210) z = 0.3152
(0.0032)
 *    0.0042 (0.0015)  N1
 *    0.0007 (0.0016)  C1
 *   -0.0056 (0.0017)  C2
 *    0.0056 (0.0017)  C3
 *   -0.0008 (0.0017)  C4
 *   -0.0041 (0.0015)  C5
Rms deviation of fitted atoms = 0.0040
#
6.7765 (0.0028) x - 2.5375 (0.0101) y - 2.0415 (0.0209) z = 0.5851
(0.0086)
Angle to previous plane (with approximate esd) = 5.06 ( 0.10 )
 *    0.0042 (0.0015)  N4
 *   -0.0099 (0.0016)  C10
 *    0.0054 (0.0018)  C11
 *    0.0044 (0.0018)  C12
 *   -0.0100 (0.0018)  C13
 *    0.0059 (0.0017)  C14
Rms deviation of fitted atoms = 0.0071
#####
6.6606 (0.0028) x + 5.3077 (0.0079) y + 3.7922 (0.0204) z = 8.8967
(0.0138)
 *   -0.0014 (0.0014)  N5
 *    0.0035 (0.0016)  C15
 *   -0.0021 (0.0016)  C16
 *   -0.0013 (0.0016)  C17
 *    0.0033 (0.0016)  C18
 *   -0.0021 (0.0015)  C19
Rms deviation of fitted atoms = 0.0024
#
6.8461 (0.0025) x + 4.5985 (0.0088) y + 4.1992 (0.0192) z = 8.5400
(0.0140)
Angle to previous plane (with approximate esd) = 4.79 ( 0.09 )
 *   -0.0077 (0.0014)  N8
 *    0.0128 (0.0015)  C24
 *   -0.0064 (0.0016)  C25
 *   -0.0048 (0.0016)  C26
 *    0.0098 (0.0016)  C27
 *   -0.0038 (0.0016)  C28
Rms deviation of fitted atoms = 0.0081
#####
All esds (except the esd in the dihedral angle between two l.s.
planes) are estimated using the full covariance matrix. The cell
esds are taken into account individually in the estimation of esds
in distances, angles and torsion angles; correlations between esds
in cell parameters are only used when they are defined by crystal
symmetry. An approximate
(isotropic) treatment of cell esds is used for estimating esds
involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 N3 . 1.9402(19) y
    Pd1 N2 . 1.9420(19) y
    Pd1 N4 . 2.0640(19) y
    Pd1 N1 . 2.0734(19) y
    C1 N1 . 1.347(3) ?
    C1 C2 . 1.378(4) ?
    C1 H1 . 0.9500 ?
    C2 C3 . 1.380(4) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.376(4) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.390(3) ?
    C4 H4 . 0.9500 ?
    C5 N1 . 1.357(3) ?
    C5 C6 . 1.507(3) ?
    C6 N2 . 1.444(3) ?
    C6 H6C . 0.9900 ?
    C6 H6D . 0.9900 ?
    C7 O1 . 1.241(3) ?
    C7 N2 . 1.321(3) ?
    C7 C8 . 1.549(4) ?
    C8 O2 . 1.236(3) ?
    C8 N3 . 1.324(3) ?
    C9 N3 . 1.442(3) ?
    C9 C10 . 1.507(4) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C10 N4 . 1.364(3) ?
    C10 C11 . 1.386(4) ?
    C11 C12 . 1.372(4) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.381(4) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.375(3) ?
    C13 H13 . 0.9500 ?
    C14 N4 . 1.348(3) ?
    C14 H14 . 0.9500 ?
    Pd2 N6 . 1.9352(18) y
    Pd2 N7 . 1.9420(18) y
    Pd2 N8 . 2.0648(18) y
    Pd2 N5 . 2.0741(18) y
    C15 N5 . 1.348(3) ?
    C15 C16 . 1.379(3) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.384(3) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.388(3) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.390(3) ?
    C18 H18 . 0.9500 ?
    C19 N5 . 1.357(3) ?
    C19 C20 . 1.508(3) ?
    C20 N6 . 1.449(3) ?
    C20 H20A . 0.9900 ?
    C20 H20B . 0.9900 ?
    C21 O3 . 1.244(3) ?
    C21 N6 . 1.322(3) ?
    C21 C22 . 1.554(3) ?
    C22 O4 . 1.239(3) ?
    C22 N7 . 1.327(3) ?
    C23 N7 . 1.450(3) ?
    C23 C24 . 1.510(3) ?
    C23 H23A . 0.9900 ?
    C23 H23B . 0.9900 ?
    C24 N8 . 1.360(3) ?
    C24 C25 . 1.391(3) ?
    C25 C26 . 1.382(3) ?
    C25 H25 . 0.9500 ?
    C26 C27 . 1.390(3) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.378(3) ?
    C27 H27 . 0.9500 ?
    C28 N8 . 1.350(3) ?
    C28 H28 . 0.9500 ?
    O5 H5A . 0.841(18) ?
    O5 H5B . 0.844(18) ?
    O6 H6A . 0.824(14) ?
    O6 H6B . 0.835(14) ?
    C29 Cl1 . 1.761(3) ?
    C29 Cl2 . 1.763(2) ?
    C29 Cl3 . 1.768(3) ?
    C29 H29 . 1.0000 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N3 Pd1 N2 . . 82.09(8) y
    N3 Pd1 N4 . . 81.72(8) y
    N2 Pd1 N4 . . 163.65(8) y
    N3 Pd1 N1 . . 163.68(8) y
    N2 Pd1 N1 . . 81.70(8) y
    N4 Pd1 N1 . . 114.40(8) y
    N1 C1 C2 . . 122.8(2) ?
    N1 C1 H1 . . 118.6 ?
    C2 C1 H1 . . 118.6 ?
    C1 C2 C3 . . 118.7(2) ?
    C1 C2 H2 . . 120.6 ?
    C3 C2 H2 . . 120.6 ?
    C4 C3 C2 . . 119.3(2) ?
    C4 C3 H3 . . 120.3 ?
    C2 C3 H3 . . 120.3 ?
    C3 C4 C5 . . 119.6(2) ?
    C3 C4 H4 . . 120.2 ?
    C5 C4 H4 . . 120.2 ?
    N1 C5 C4 . . 121.2(2) ?
    N1 C5 C6 . . 118.4(2) ?
    C4 C5 C6 . . 120.5(2) ?
    N2 C6 C5 . . 108.97(19) ?
    N2 C6 H6C . . 109.9 ?
    C5 C6 H6C . . 109.9 ?
    N2 C6 H6D . . 109.9 ?
    C5 C6 H6D . . 109.9 ?
    H6C C6 H6D . . 108.3 ?
    O1 C7 N2 . . 126.5(2) ?
    O1 C7 C8 . . 120.9(2) ?
    N2 C7 C8 . . 112.6(2) ?
    O2 C8 N3 . . 127.1(2) ?
    O2 C8 C7 . . 121.1(2) ?
    N3 C8 C7 . . 111.8(2) ?
    N3 C9 C10 . . 109.15(19) ?
    N3 C9 H9A . . 109.9 ?
    C10 C9 H9A . . 109.9 ?
    N3 C9 H9B . . 109.9 ?
    C10 C9 H9B . . 109.9 ?
    H9A C9 H9B . . 108.3 ?
    N4 C10 C11 . . 121.0(2) ?
    N4 C10 C9 . . 117.8(2) ?
    C11 C10 C9 . . 121.2(2) ?
    C12 C11 C10 . . 120.2(3) ?
    C12 C11 H11 . . 119.9 ?
    C10 C11 H11 . . 119.9 ?
    C11 C12 C13 . . 118.7(2) ?
    C11 C12 H12 . . 120.6 ?
    C13 C12 H12 . . 120.6 ?
    C14 C13 C12 . . 119.3(3) ?
    C14 C13 H13 . . 120.4 ?
    C12 C13 H13 . . 120.4 ?
    N4 C14 C13 . . 122.6(2) ?
    N4 C14 H14 . . 118.7 ?
    C13 C14 H14 . . 118.7 ?
    C1 N1 C5 . . 118.3(2) ?
    C1 N1 Pd1 . . 129.33(16) ?
    C5 N1 Pd1 . . 112.33(15) ?
    C7 N2 C6 . . 124.5(2) ?
    C7 N2 Pd1 . . 116.36(16) ?
    C6 N2 Pd1 . . 118.55(15) ?
    C8 N3 C9 . . 124.2(2) ?
    C8 N3 Pd1 . . 116.86(16) ?
    C9 N3 Pd1 . . 118.62(16) ?
    C14 N4 C10 . . 118.1(2) ?
    C14 N4 Pd1 . . 129.10(17) ?
    C10 N4 Pd1 . . 112.69(16) ?
    N6 Pd2 N7 . . 82.19(8) y
    N6 Pd2 N8 . . 164.04(8) y
    N7 Pd2 N8 . . 81.85(7) y
    N6 Pd2 N5 . . 81.49(7) y
    N7 Pd2 N5 . . 163.67(8) y
    N8 Pd2 N5 . . 114.46(7) y
    N5 C15 C16 . . 122.6(2) ?
    N5 C15 H15 . . 118.7 ?
    C16 C15 H15 . . 118.7 ?
    C15 C16 C17 . . 119.3(2) ?
    C15 C16 H16 . . 120.3 ?
    C17 C16 H16 . . 120.3 ?
    C16 C17 C18 . . 118.6(2) ?
    C16 C17 H17 . . 120.7 ?
    C18 C17 H17 . . 120.7 ?
    C17 C18 C19 . . 119.6(2) ?
    C17 C18 H18 . . 120.2 ?
    C19 C18 H18 . . 120.2 ?
    N5 C19 C18 . . 121.5(2) ?
    N5 C19 C20 . . 118.01(19) ?
    C18 C19 C20 . . 120.5(2) ?
    N6 C20 C19 . . 108.85(18) ?
    N6 C20 H20A . . 109.9 ?
    C19 C20 H20A . . 109.9 ?
    N6 C20 H20B . . 109.9 ?
    C19 C20 H20B . . 109.9 ?
    H20A C20 H20B . . 108.3 ?
    O3 C21 N6 . . 126.5(2) ?
    O3 C21 C22 . . 120.98(19) ?
    N6 C21 C22 . . 112.51(19) ?
    O4 C22 N7 . . 127.2(2) ?
    O4 C22 C21 . . 121.2(2) ?
    N7 C22 C21 . . 111.61(18) ?
    N7 C23 C24 . . 109.03(18) ?
    N7 C23 H23A . . 109.9 ?
    C24 C23 H23A . . 109.9 ?
    N7 C23 H23B . . 109.9 ?
    C24 C23 H23B . . 109.9 ?
    H23A C23 H23B . . 108.3 ?
    N8 C24 C25 . . 121.1(2) ?
    N8 C24 C23 . . 117.99(19) ?
    C25 C24 C23 . . 120.9(2) ?
    C26 C25 C24 . . 119.7(2) ?
    C26 C25 H25 . . 120.1 ?
    C24 C25 H25 . . 120.1 ?
    C25 C26 C27 . . 119.2(2) ?
    C25 C26 H26 . . 120.4 ?
    C27 C26 H26 . . 120.4 ?
    C28 C27 C26 . . 118.4(2) ?
    C28 C27 H27 . . 120.8 ?
    C26 C27 H27 . . 120.8 ?
    N8 C28 C27 . . 123.2(2) ?
    N8 C28 H28 . . 118.4 ?
    C27 C28 H28 . . 118.4 ?
    C15 N5 C19 . . 118.35(19) ?
    C15 N5 Pd2 . . 128.92(16) ?
    C19 N5 Pd2 . . 112.73(14) ?
    C21 N6 C20 . . 124.29(19) ?
    C21 N6 Pd2 . . 116.45(15) ?
    C20 N6 Pd2 . . 118.92(14) ?
    C22 N7 C23 . . 124.93(19) ?
    C22 N7 Pd2 . . 116.57(15) ?
    C23 N7 Pd2 . . 118.33(14) ?
    C28 N8 C24 . . 118.39(19) ?
    C28 N8 Pd2 . . 128.88(15) ?
    C24 N8 Pd2 . . 112.72(14) ?
    H5A O5 H5B . . 108(3) ?
    H6A O6 H6B . . 116(3) ?
    Cl1 C29 Cl2 . . 110.62(14) ?
    Cl1 C29 Cl3 . . 110.38(14) ?
    Cl2 C29 Cl3 . . 110.34(14) ?
    Cl1 C29 H29 . . 108.5 ?
    Cl2 C29 H29 . . 108.5 ?
    Cl3 C29 H29 . . 108.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 C2 C3 . . . . 0.7(4) ?
    C1 C2 C3 C4 . . . . -1.1(4) ?
    C2 C3 C4 C5 . . . . 0.7(4) ?
    C3 C4 C5 N1 . . . . 0.3(3) ?
    C3 C4 C5 C6 . . . . 180.0(2) ?
    N1 C5 C6 N2 . . . . 2.5(3) ?
    C4 C5 C6 N2 . . . . -177.2(2) ?
    O1 C7 C8 O2 . . . . -3.2(4) ?
    N2 C7 C8 O2 . . . . 178.1(2) ?
    O1 C7 C8 N3 . . . . 176.1(2) ?
    N2 C7 C8 N3 . . . . -2.6(3) ?
    N3 C9 C10 N4 . . . . 0.4(3) ?
    N3 C9 C10 C11 . . . . -178.7(2) ?
    N4 C10 C11 C12 . . . . -1.5(4) ?
    C9 C10 C11 C12 . . . . 177.6(2) ?
    C10 C11 C12 C13 . . . . 0.1(4) ?
    C11 C12 C13 C14 . . . . 1.4(4) ?
    C12 C13 C14 N4 . . . . -1.6(4) ?
    C2 C1 N1 C5 . . . . 0.3(3) ?
    C2 C1 N1 Pd1 . . . . -178.97(17) ?
    C4 C5 N1 C1 . . . . -0.7(3) ?
    C6 C5 N1 C1 . . . . 179.6(2) ?
    C4 C5 N1 Pd1 . . . . 178.63(17) ?
    C6 C5 N1 Pd1 . . . . -1.1(2) ?
    N3 Pd1 N1 C1 . . . . -174.7(2) ?
    N2 Pd1 N1 C1 . . . . 178.8(2) ?
    N4 Pd1 N1 C1 . . . . -4.2(2) ?
    N3 Pd1 N1 C5 . . . . 6.0(4) ?
    N2 Pd1 N1 C5 . . . . -0.43(15) ?
    N4 Pd1 N1 C5 . . . . 176.57(14) ?
    O1 C7 N2 C6 . . . . -2.5(4) ?
    C8 C7 N2 C6 . . . . 176.1(2) ?
    O1 C7 N2 Pd1 . . . . -173.3(2) ?
    C8 C7 N2 Pd1 . . . . 5.4(3) ?
    C5 C6 N2 C7 . . . . -173.4(2) ?
    C5 C6 N2 Pd1 . . . . -2.9(2) ?
    N3 Pd1 N2 C7 . . . . -4.89(17) ?
    N4 Pd1 N2 C7 . . . . 3.0(4) ?
    N1 Pd1 N2 C7 . . . . 173.27(18) ?
    N3 Pd1 N2 C6 . . . . -176.23(18) ?
    N4 Pd1 N2 C6 . . . . -168.3(2) ?
    N1 Pd1 N2 C6 . . . . 1.94(16) ?
    O2 C8 N3 C9 . . . . 4.2(4) ?
    C7 C8 N3 C9 . . . . -175.0(2) ?
    O2 C8 N3 Pd1 . . . . 177.9(2) ?
    C7 C8 N3 Pd1 . . . . -1.3(3) ?
    C10 C9 N3 C8 . . . . 173.8(2) ?
    C10 C9 N3 Pd1 . . . . 0.1(3) ?
    N2 Pd1 N3 C8 . . . . 3.27(17) ?
    N4 Pd1 N3 C8 . . . . -174.48(18) ?
    N1 Pd1 N3 C8 . . . . -3.2(4) ?
    N2 Pd1 N3 C9 . . . . 177.37(18) ?
    N4 Pd1 N3 C9 . . . . -0.38(17) ?
    N1 Pd1 N3 C9 . . . . 170.9(2) ?
    C13 C14 N4 C10 . . . . 0.2(3) ?
    C13 C14 N4 Pd1 . . . . -176.30(18) ?
    C11 C10 N4 C14 . . . . 1.3(3) ?
    C9 C10 N4 C14 . . . . -177.7(2) ?
    C11 C10 N4 Pd1 . . . . 178.38(18) ?
    C9 C10 N4 Pd1 . . . . -0.7(3) ?
    N3 Pd1 N4 C14 . . . . 177.2(2) ?
    N2 Pd1 N4 C14 . . . . 169.3(2) ?
    N1 Pd1 N4 C14 . . . . -0.1(2) ?
    N3 Pd1 N4 C10 . . . . 0.58(15) ?
    N2 Pd1 N4 C10 . . . . -7.4(4) ?
    N1 Pd1 N4 C10 . . . . -176.74(14) ?
    N5 C15 C16 C17 . . . . -0.6(4) ?
    C15 C16 C17 C18 . . . . 0.1(3) ?
    C16 C17 C18 C19 . . . . 0.4(3) ?
    C17 C18 C19 N5 . . . . -0.5(3) ?
    C17 C18 C19 C20 . . . . 178.9(2) ?
    N5 C19 C20 N6 . . . . -0.2(3) ?
    C18 C19 C20 N6 . . . . -179.6(2) ?
    O3 C21 C22 O4 . . . . -0.9(3) ?
    N6 C21 C22 O4 . . . . 179.2(2) ?
    O3 C21 C22 N7 . . . . 179.1(2) ?
    N6 C21 C22 N7 . . . . -0.7(3) ?
    N7 C23 C24 N8 . . . . -0.4(3) ?
    N7 C23 C24 C25 . . . . 178.4(2) ?
    N8 C24 C25 C26 . . . . -2.0(3) ?
    C23 C24 C25 C26 . . . . 179.2(2) ?
    C24 C25 C26 C27 . . . . 0.3(4) ?
    C25 C26 C27 C28 . . . . 1.2(3) ?
    C26 C27 C28 N8 . . . . -1.2(3) ?
    C16 C15 N5 C19 . . . . 0.5(3) ?
    C16 C15 N5 Pd2 . . . . -178.70(17) ?
    C18 C19 N5 C15 . . . . 0.1(3) ?
    C20 C19 N5 C15 . . . . -179.3(2) ?
    C18 C19 N5 Pd2 . . . . 179.37(17) ?
    C20 C19 N5 Pd2 . . . . 0.0(2) ?
    N6 Pd2 N5 C15 . . . . 179.4(2) ?
    N7 Pd2 N5 C15 . . . . 176.9(2) ?
    N8 Pd2 N5 C15 . . . . -0.1(2) ?
    N6 Pd2 N5 C19 . . . . 0.21(15) ?
    N7 Pd2 N5 C19 . . . . -2.3(4) ?
    N8 Pd2 N5 C19 . . . . -179.29(14) ?
    O3 C21 N6 C20 . . . . -0.2(4) ?
    C22 C21 N6 C20 . . . . 179.70(19) ?
    O3 C21 N6 Pd2 . . . . -173.41(18) ?
    C22 C21 N6 Pd2 . . . . 6.4(2) ?
    C19 C20 N6 C21 . . . . -172.7(2) ?
    C19 C20 N6 Pd2 . . . . 0.4(2) ?
    N7 Pd2 N6 C21 . . . . -7.44(16) ?
    N8 Pd2 N6 C21 . . . . -8.4(4) ?
    N5 Pd2 N6 C21 . . . . 173.28(17) ?
    N7 Pd2 N6 C20 . . . . 178.91(17) ?
    N8 Pd2 N6 C20 . . . . 178.0(2) ?
    N5 Pd2 N6 C20 . . . . -0.37(16) ?
    O4 C22 N7 C23 . . . . -0.4(4) ?
    C21 C22 N7 C23 . . . . 179.50(19) ?
    O4 C22 N7 Pd2 . . . . 174.78(19) ?
    C21 C22 N7 Pd2 . . . . -5.3(2) ?
    C24 C23 N7 C22 . . . . 173.4(2) ?
    C24 C23 N7 Pd2 . . . . -1.7(2) ?
    N6 Pd2 N7 C22 . . . . 7.02(17) ?
    N8 Pd2 N7 C22 . . . . -173.24(18) ?
    N5 Pd2 N7 C22 . . . . 9.5(4) ?
    N6 Pd2 N7 C23 . . . . -177.47(18) ?
    N8 Pd2 N7 C23 . . . . 2.28(16) ?
    N5 Pd2 N7 C23 . . . . -174.9(2) ?
    C27 C28 N8 C24 . . . . -0.5(3) ?
    C27 C28 N8 Pd2 . . . . 177.98(17) ?
    C25 C24 N8 C28 . . . . 2.1(3) ?
    C23 C24 N8 C28 . . . . -179.1(2) ?
    C25 C24 N8 Pd2 . . . . -176.63(17) ?
    C23 C24 N8 Pd2 . . . . 2.2(2) ?
    N6 Pd2 N8 C28 . . . . 180.0(2) ?
    N7 Pd2 N8 C28 . . . . 179.0(2) ?
    N5 Pd2 N8 C28 . . . . -1.8(2) ?
    N6 Pd2 N8 C24 . . . . -1.5(4) ?
    N7 Pd2 N8 C24 . . . . -2.39(15) ?
    N5 Pd2 N8 C24 . . . . 176.75(14) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O5 H5A O1 2_565 0.841(18) 2.046(19) 2.883(3) 173(4)
    O5 H5B O6 . 0.844(18) 1.941(18) 2.784(3) 177(4)
    O6 H6A O3 1_545 0.824(14) 2.022(15) 2.845(3) 176(3)
    O6 H6B O2 2_665 0.835(14) 2.25(2) 2.999(3) 150(4)
