#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318265.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_4318265
loop_
_publ_author_name
'Zengquan Qin'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Molecular Triangle of Palladium(II) and Its Anion Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3967
_journal_page_last               3974
_journal_paper_doi               10.1021/ic020227q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C75.8 H99 Cl8.1 N15 O14 Pd3'
_chemical_formula_weight         2050.65
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.287(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.448(2)
_cell_length_b                   29.2839(17)
_cell_length_c                   23.9856(18)
_cell_measurement_temperature    200(2)
_cell_volume                     23679(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_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  0.199
_diffrn_reflns_av_sigmaI/netI    0.3015
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52691
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             8372
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         18524
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.3537
_refine_ls_R_factor_gt           0.1602
_refine_ls_shift/su_max          1.223
_refine_ls_shift/su_mean         0.097
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3830
_refine_ls_wR_factor_ref         0.4584
_reflns_number_gt                5488
_reflns_number_total             18524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020227q_5.cif
_cod_data_source_block           complex5d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C75.80 H99 Cl8.10 N15 O14 Pd3'
_cod_database_code               4318265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
PdA Pd 0.35652(4) 0.29131(6) 0.38868(8) 0.0880(7) Uani 1 1 d . . .
PdB Pd 0.21924(5) 0.17052(6) 0.29472(8) 0.0908(7) Uani 1 1 d . . .
PdC Pd 0.22197(4) 0.30267(6) 0.11734(7) 0.0808(6) Uani 1 1 d . . .
N1A N 0.4000(5) 0.3171(6) 0.3798(9) 0.091(6) Uani 1 1 d D . .
C2A C 0.3962(5) 0.3495(8) 0.3376(10) 0.112(9) Uani 1 1 d D . .
H2AA H 0.3706 0.3620 0.3092 0.135 Uiso 1 1 calc R . .
C3A C 0.4272(6) 0.3655(7) 0.3332(9) 0.094(6) Uani 1 1 d D . .
H3AA H 0.4226 0.3863 0.2997 0.112 Uiso 1 1 calc R . .
C4A C 0.4659(5) 0.3511(7) 0.3783(10) 0.088(7) Uani 1 1 d D . .
C5A C 0.4702(5) 0.3198(8) 0.4237(10) 0.119(9) Uani 1 1 d D . .
H5AA H 0.4958 0.3085 0.4548 0.143 Uiso 1 1 calc R . .
C6A C 0.4384(6) 0.3051(7) 0.4243(9) 0.098(7) Uani 1 1 d D . .
C7A C 0.4404(5) 0.2706(7) 0.4712(10) 0.098(7) Uani 1 1 d D . .
C8A C 0.4734(5) 0.2515(8) 0.5196(11) 0.115(9) Uani 1 1 d D . .
H8AA H 0.4985 0.2585 0.5254 0.138 Uiso 1 1 calc R . .
C9A C 0.4702(5) 0.2210(9) 0.5618(12) 0.155(12) Uani 1 1 d D . .
C10A C 0.4351(7) 0.2097(9) 0.5549(12) 0.134(10) Uani 1 1 d D . .
H10A H 0.4331 0.1896 0.5843 0.161 Uiso 1 1 calc R . .
C11A C 0.4020(6) 0.2295(10) 0.5017(12) 0.148(11) Uani 1 1 d D . .
H11A H 0.3766 0.2209 0.4937 0.178 Uiso 1 1 calc R . .
N12A N 0.4032(4) 0.2599(6) 0.4611(8) 0.104(6) Uani 1 1 d D . .
C13A C 0.5025(5) 0.3684(8) 0.3777(10) 0.125(9) Uani 1 1 d D . .
C14A C 0.4921(9) 0.3966(10) 0.3206(14) 0.204(14) Uiso 1 1 d D . .
H14A H 0.5164 0.4075 0.3233 0.306 Uiso 1 1 calc R . .
H14B H 0.4763 0.4227 0.3194 0.306 Uiso 1 1 calc R . .
H14C H 0.4767 0.3783 0.2809 0.306 Uiso 1 1 calc R . .
C15A C 0.5343(8) 0.3895(11) 0.4415(14) 0.214(15) Uiso 1 1 d D . .
H15A H 0.5406 0.3685 0.4775 0.320 Uiso 1 1 calc R . .
H15B H 0.5246 0.4184 0.4486 0.320 Uiso 1 1 calc R . .
H15C H 0.5582 0.3950 0.4398 0.320 Uiso 1 1 calc R . .
C16A C 0.5229(9) 0.3234(9) 0.3669(15) 0.207(14) Uiso 1 1 d D . .
H16A H 0.5304 0.3017 0.4026 0.310 Uiso 1 1 calc R . .
H16B H 0.5467 0.3326 0.3665 0.310 Uiso 1 1 calc R . .
H16C H 0.5040 0.3090 0.3253 0.310 Uiso 1 1 calc R . .
C17A C 0.5090(7) 0.1991(9) 0.6171(12) 0.178(13) Uani 1 1 d D . .
C18A C 0.4985(10) 0.1657(10) 0.6578(15) 0.239(17) Uiso 1 1 d D . .
H18A H 0.4861 0.1380 0.6323 0.358 Uiso 1 1 calc R . .
H18B H 0.4800 0.1809 0.6676 0.358 Uiso 1 1 calc R . .
H18C H 0.5228 0.1576 0.6986 0.358 Uiso 1 1 calc R . .
C19A C 0.5286(9) 0.1743(10) 0.5872(15) 0.206(15) Uiso 1 1 d D . .
H19A H 0.5120 0.1485 0.5617 0.309 Uiso 1 1 calc R . .
H19B H 0.5545 0.1631 0.6217 0.309 Uiso 1 1 calc R . .
H19C H 0.5321 0.1951 0.5586 0.309 Uiso 1 1 calc R . .
C20A C 0.5340(10) 0.2389(11) 0.6609(16) 0.27(2) Uiso 1 1 d D . .
H20A H 0.5205 0.2678 0.6415 0.407 Uiso 1 1 calc R . .
H20B H 0.5600 0.2388 0.6649 0.407 Uiso 1 1 calc R . .
H20C H 0.5374 0.2355 0.7041 0.407 Uiso 1 1 calc R . .
N21A N 0.3148(4) 0.2624(6) 0.4020(8) 0.090(5) Uani 1 1 d D . .
C22A C 0.2883(6) 0.2331(8) 0.3590(10) 0.109(8) Uani 1 1 d D . .
H22A H 0.2911 0.2243 0.3234 0.130 Uiso 1 1 calc R . .
N23A N 0.2578(4) 0.2150(6) 0.3618(8) 0.095(5) Uani 1 1 d D . .
C24A C 0.2508(7) 0.2332(10) 0.4078(12) 0.145(11) Uani 1 1 d D . .
C25A C 0.2788(8) 0.2652(9) 0.4545(12) 0.150(13) Uani 1 1 d D . .
H25A H 0.2752 0.2752 0.4888 0.180 Uiso 1 1 calc R . .
C26A C 0.3090(7) 0.2814(9) 0.4519(12) 0.116(9) Uani 1 1 d D . .
O27A O 0.2172(8) 0.2192(11) 0.4013(16) 0.139(14) Uani 0.50 1 d PD . .
O28A O 0.3326(11) 0.3092(13) 0.4870(18) 0.165(17) Uani 0.50 1 d PD . .
N1B N 0.2450(5) 0.1158(6) 0.3499(8) 0.093(5) Uani 1 1 d D . .
C2B C 0.2781(6) 0.1153(7) 0.4081(11) 0.104(7) Uani 1 1 d D . .
H2BA H 0.2919 0.1432 0.4260 0.124 Uiso 1 1 calc R . .
C3B C 0.2928(7) 0.0761(9) 0.4429(10) 0.119(8) Uani 1 1 d D . .
H3BA H 0.3152 0.0776 0.4861 0.142 Uiso 1 1 calc R . .
C4B C 0.2757(6) 0.0331(8) 0.4165(11) 0.117(8) Uani 1 1 d D . .
C5B C 0.2426(6) 0.0353(7) 0.3572(10) 0.113(8) Uani 1 1 d D . .
H5BA H 0.2283 0.0079 0.3379 0.135 Uiso 1 1 calc R . .
C6B C 0.2291(5) 0.0739(7) 0.3247(9) 0.081(6) Uani 1 1 d D . .
C7B C 0.1931(6) 0.0770(7) 0.2587(9) 0.086(6) Uani 1 1 d D . .
C8B C 0.1699(6) 0.0422(7) 0.2233(9) 0.098(7) Uani 1 1 d D . .
H8BA H 0.1751 0.0123 0.2414 0.118 Uiso 1 1 calc R . .
C9B C 0.1377(6) 0.0495(7) 0.1587(9) 0.097(7) Uani 1 1 d D . .
C10B C 0.1278(5) 0.0936(8) 0.1383(9) 0.092(7) Uani 1 1 d D . .
H10B H 0.1047 0.0997 0.0972 0.110 Uiso 1 1 calc R . .
C11B C 0.1514(6) 0.1305(7) 0.1772(11) 0.092(7) Uani 1 1 d D . .
H11B H 0.1446 0.1610 0.1618 0.110 Uiso 1 1 calc R . .
N12B N 0.1836(5) 0.1219(6) 0.2365(8) 0.094(5) Uani 1 1 d D . .
C13B C 0.2916(7) -0.0133(9) 0.4506(12) 0.23(2) Uani 1 1 d D . .
C14B C 0.2602(14) -0.0361(17) 0.457(3) 0.52(5) Uiso 1 1 d D . .
H14D H 0.2548 -0.0183 0.4860 0.778 Uiso 1 1 calc R . .
H14E H 0.2689 -0.0668 0.4745 0.778 Uiso 1 1 calc R . .
H14F H 0.2359 -0.0381 0.4136 0.778 Uiso 1 1 calc R . .
C15B C 0.3301(9) -0.0091(13) 0.5172(14) 0.28(2) Uiso 1 1 d D . .
H15D H 0.3275 0.0157 0.5422 0.422 Uiso 1 1 calc R . .
H15E H 0.3522 -0.0023 0.5107 0.422 Uiso 1 1 calc R . .
H15F H 0.3353 -0.0379 0.5411 0.422 Uiso 1 1 calc R . .
C16B C 0.2957(11) -0.0486(11) 0.4028(17) 0.26(2) Uiso 1 1 d D . .
H16D H 0.3067 -0.0775 0.4258 0.396 Uiso 1 1 calc R . .
H16E H 0.3133 -0.0357 0.3895 0.396 Uiso 1 1 calc R . .
H16F H 0.2694 -0.0541 0.3641 0.396 Uiso 1 1 calc R . .
C17B C 0.1134(6) 0.0076(8) 0.1185(9) 0.145(10) Uani 1 1 d D . .
C18B C 0.0918(8) -0.0123(10) 0.1539(13) 0.185(13) Uiso 1 1 d D . .
H18D H 0.0750 0.0115 0.1561 0.278 Uiso 1 1 calc R . .
H18E H 0.1118 -0.0220 0.1982 0.278 Uiso 1 1 calc R . .
H18F H 0.0754 -0.0385 0.1292 0.278 Uiso 1 1 calc R . .
C19B C 0.1401(8) -0.0301(10) 0.1216(15) 0.214(15) Uiso 1 1 d D . .
H19D H 0.1240 -0.0553 0.0935 0.322 Uiso 1 1 calc R . .
H19E H 0.1563 -0.0409 0.1667 0.322 Uiso 1 1 calc R . .
H19F H 0.1574 -0.0186 0.1068 0.322 Uiso 1 1 calc R . .
C20B C 0.0860(7) 0.0205(8) 0.0475(11) 0.150(10) Uiso 1 1 d D . .
H20D H 0.0676 0.0443 0.0443 0.225 Uiso 1 1 calc R . .
H20E H 0.0709 -0.0064 0.0228 0.225 Uiso 1 1 calc R . .
H20F H 0.1017 0.0319 0.0295 0.225 Uiso 1 1 calc R . .
N21B N 0.1914(4) 0.2222(5) 0.2313(7) 0.086(5) Uani 1 1 d D . .
C22B C 0.2061(5) 0.2393(7) 0.1966(8) 0.077(6) Uani 1 1 d D . .
H22B H 0.2288 0.2246 0.2008 0.093 Uiso 1 1 calc R . .
N23B N 0.1921(4) 0.2747(6) 0.1569(7) 0.073(4) Uani 1 1 d D . .
C24B C 0.1611(7) 0.2984(8) 0.1552(12) 0.112(8) Uani 1 1 d D . .
C25B C 0.1460(6) 0.2822(9) 0.1946(12) 0.119(9) Uani 1 1 d D . .
H25B H 0.1250 0.2988 0.1936 0.142 Uiso 1 1 calc R . .
C26B C 0.1596(6) 0.2454(8) 0.2322(13) 0.113(9) Uani 1 1 d D . .
O27B O 0.1474(7) 0.3331(10) 0.1156(13) 0.106(10) Uani 0.50 1 d PD . .
O28B O 0.1524(9) 0.2364(11) 0.2736(15) 0.140(14) Uani 0.50 1 d PD . .
N1C N 0.1864(4) 0.2810(5) 0.0262(6) 0.078(5) Uani 1 1 d D . .
C2C C 0.1522(6) 0.2590(7) 0.0039(10) 0.090(7) Uani 1 1 d D . .
H2CA H 0.1451 0.2492 0.0342 0.108 Uiso 1 1 calc R . .
C3C C 0.1272(7) 0.2501(10) -0.0601(11) 0.151(12) Uani 1 1 d D . .
H3CA H 0.1027 0.2351 -0.0741 0.182 Uiso 1 1 calc R . .
C4C C 0.1375(6) 0.2632(8) -0.1065(9) 0.126(9) Uani 1 1 d D . .
C5C C 0.1728(5) 0.2845(7) -0.0827(9) 0.091(7) Uani 1 1 d D . .
H5CA H 0.1815 0.2928 -0.1115 0.109 Uiso 1 1 calc R . .
C6C C 0.1952(5) 0.2938(6) -0.0199(9) 0.080(6) Uani 1 1 d D . .
C7C C 0.2341(5) 0.3169(7) 0.0091(8) 0.084(6) Uani 1 1 d D . .
C8C C 0.2521(5) 0.3304(7) -0.0230(8) 0.083(6) Uani 1 1 d D . .
H8CA H 0.2406 0.3232 -0.0679 0.100 Uiso 1 1 calc R . .
C9C C 0.2881(6) 0.3552(7) 0.0106(11) 0.111(8) Uani 1 1 d D . .
C10C C 0.3039(6) 0.3643(7) 0.0746(10) 0.111(8) Uani 1 1 d D . .
H10C H 0.3278 0.3814 0.0976 0.133 Uiso 1 1 calc R . .
C11C C 0.2855(6) 0.3485(7) 0.1067(9) 0.094(7) Uani 1 1 d D . .
H11C H 0.2976 0.3538 0.1522 0.113 Uiso 1 1 calc R . .
N12C N 0.2509(5) 0.3260(5) 0.0750(7) 0.084(5) Uani 1 1 d D . .
C13C C 0.1079(6) 0.2601(9) -0.1810(9) 0.147(11) Uani 1 1 d D . .
C14C C 0.0989(9) 0.3072(10) -0.2082(15) 0.216(16) Uiso 1 1 d D . .
H14G H 0.0817 0.3057 -0.2558 0.323 Uiso 1 1 calc R . .
H14H H 0.1236 0.3228 -0.1968 0.323 Uiso 1 1 calc R . .
H14I H 0.0854 0.3241 -0.1899 0.323 Uiso 1 1 calc R . .
C15C C 0.0689(7) 0.2361(10) -0.1997(14) 0.193(13) Uiso 1 1 d D . .
H15G H 0.0744 0.2047 -0.1830 0.289 Uiso 1 1 calc R . .
H15H H 0.0516 0.2355 -0.2473 0.289 Uiso 1 1 calc R . .
H15I H 0.0557 0.2527 -0.1807 0.289 Uiso 1 1 calc R . .
C16C C 0.1312(7) 0.2365(9) -0.2118(13) 0.174(11) Uiso 1 1 d D . .
H16G H 0.1380 0.2050 -0.1960 0.261 Uiso 1 1 calc R . .
H16H H 0.1555 0.2537 -0.1987 0.261 Uiso 1 1 calc R . .
H16I H 0.1143 0.2364 -0.2595 0.261 Uiso 1 1 calc R . .
C17C C 0.3074(7) 0.3777(8) -0.0252(10) 0.143(10) Uani 1 1 d D . .
C18C C 0.3546(7) 0.3738(9) 0.0172(12) 0.160(10) Uiso 1 1 d D . .
H18G H 0.3659 0.3871 -0.0073 0.240 Uiso 1 1 calc R . .
H18H H 0.3623 0.3416 0.0264 0.240 Uiso 1 1 calc R . .
H18I H 0.3646 0.3904 0.0583 0.240 Uiso 1 1 calc R . .
C19C C 0.2942(8) 0.3524(9) -0.0874(12) 0.168(11) Uiso 1 1 d D . .
H19G H 0.3068 0.3657 -0.1096 0.253 Uiso 1 1 calc R . .
H19H H 0.2653 0.3548 -0.1156 0.253 Uiso 1 1 calc R . .
H19I H 0.3017 0.3202 -0.0776 0.253 Uiso 1 1 calc R . .
C20C C 0.2985(9) 0.4286(9) -0.0343(16) 0.240(18) Uiso 1 1 d D . .
H20G H 0.3103 0.4420 -0.0578 0.360 Uiso 1 1 calc R . .
H20H H 0.3098 0.4432 0.0085 0.360 Uiso 1 1 calc R . .
H20I H 0.2698 0.4333 -0.0594 0.360 Uiso 1 1 calc R . .
N21C N 0.2579(5) 0.3305(6) 0.2067(6) 0.084(5) Uani 1 1 d D . .
C22C C 0.2905(5) 0.3105(6) 0.2550(9) 0.075(6) Uani 1 1 d D . .
H22C H 0.2988 0.2831 0.2443 0.090 Uiso 1 1 calc R . .
N23C N 0.3122(4) 0.3245(6) 0.3153(8) 0.088(5) Uani 1 1 d D . .
C24C C 0.2990(7) 0.3643(8) 0.3306(12) 0.114(9) Uani 1 1 d D . .
C25C C 0.2638(7) 0.3874(7) 0.2800(12) 0.122(9) Uani 1 1 d D . .
H25C H 0.2558 0.4149 0.2908 0.146 Uiso 1 1 calc R . .
C26C C 0.2423(7) 0.3719(7) 0.2192(11) 0.089(7) Uani 1 1 d D . .
O27C O 0.3195(7) 0.3763(8) 0.3918(11) 0.089(8) Uani 0.50 1 d PD . .
O28C O 0.2134(8) 0.3893(11) 0.1751(14) 0.138(14) Uani 0.50 1 d PD . .
N30 N 0.0772(5) 0.2114(8) 0.0493(11) 0.126(9) Uani 1 1 d D . .
O31 O 0.0605(6) 0.1864(7) 0.0688(12) 0.189(10) Uani 1 1 d D . .
O32 O 0.0595(5) 0.2420(8) 0.0122(11) 0.178(9) Uani 1 1 d D . .
O33 O 0.1123(5) 0.2036(5) 0.0677(8) 0.117(5) Uani 1 1 d D . .
N40 N 0.1620(6) -0.0573(9) 0.3062(11) 0.142(13) Uani 1 1 d D . .
O41 O 0.1836(6) -0.0675(7) 0.2849(10) 0.167(8) Uani 1 1 d D . .
O42 O 0.1358(6) -0.0841(7) 0.2951(9) 0.166(8) Uani 1 1 d D . .
O43 O 0.1669(7) -0.0217(8) 0.3353(11) 0.169(11) Uani 1 1 d D . .
N50 N 0.2960(7) 0.1810(10) 0.2124(13) 0.165(12) Uani 1 1 d D . .
O51 O 0.3127(5) 0.1536(6) 0.1944(8) 0.133(6) Uani 1 1 d D . .
O52 O 0.2897(7) 0.1708(10) 0.2553(10) 0.237(15) Uani 1 1 d D . .
O53 O 0.2833(5) 0.2165(6) 0.1816(9) 0.121(6) Uani 1 1 d D . .
Cl61 Cl 0.4964(6) 0.4298(8) 0.5594(10) 0.324(9) Uiso 0.75 1 d PD . .
C62 C 0.5055(15) 0.3800(13) 0.598(2) 0.24(2) Uiso 0.75 1 d PD . .
H62A H 0.5130 0.3563 0.5770 0.287 Uiso 0.75 1 calc PR . .
H62B H 0.5266 0.3827 0.6445 0.287 Uiso 0.75 1 calc PR . .
C63 C 0.4654(9) 0.370(5) 0.590(3) 0.61(10) Uiso 0.75 1 d PD . .
H63A H 0.4661 0.3876 0.6258 0.736 Uiso 0.75 1 calc PR . .
H63B H 0.4676 0.3376 0.6032 0.736 Uiso 0.75 1 calc PR . .
Cl64 Cl 0.4185(5) 0.3748(6) 0.5291(8) 0.249(7) Uiso 0.75 1 d PD . .
Cl65 Cl 0.2384(10) 0.0622(11) 0.5573(15) 0.422(18) Uiso 0.60 1 d PD . .
C66 C 0.1990(14) 0.074(2) 0.484(2) 0.35(5) Uiso 0.60 1 d PD . .
H66A H 0.1935 0.0486 0.4535 0.424 Uiso 0.60 1 calc PR . .
H66B H 0.1753 0.0791 0.4871 0.424 Uiso 0.60 1 calc PR . .
Cl67 Cl 0.2077(6) 0.1218(7) 0.4534(9) 0.255(8) Uiso 0.60 1 d PD . .
Cl71 Cl 0.1073(7) 0.3753(8) -0.0475(11) 0.351(11) Uiso 0.75 1 d PD . .
C72 C 0.0809(16) 0.364(3) -0.014(3) 0.40(5) Uiso 0.75 1 d PD . .
H72A H 0.0963 0.3437 0.0238 0.485 Uiso 0.75 1 calc PR . .
H72B H 0.0756 0.3928 0.0016 0.485 Uiso 0.75 1 calc PR . .
C73 C 0.0424(13) 0.3417(16) -0.0611(18) 0.202(19) Uiso 0.75 1 d PD . .
H73A H 0.0234 0.3605 -0.0558 0.243 Uiso 0.75 1 calc PR . .
H73B H 0.0444 0.3128 -0.0382 0.243 Uiso 0.75 1 calc PR . .
Cl74 Cl 0.0151(9) 0.3260(11) -0.1381(16) 0.446(16) Uiso 0.75 1 d PD . .
Cl75 Cl 0.0705(8) 0.3417(9) -0.3917(12) 0.376(12) Uiso 0.75 1 d PD . .
C76 C 0.1125(12) 0.3710(19) -0.354(2) 0.27(3) Uiso 0.75 1 d PD . .
H76A H 0.1064 0.4007 -0.3415 0.323 Uiso 0.75 1 calc PR . .
H76B H 0.1304 0.3546 -0.3128 0.323 Uiso 0.75 1 calc PR . .
C77 C 0.1366(11) 0.3816(16) -0.3852(15) 0.196(18) Uiso 0.75 1 d PD . .
H77A H 0.1526 0.3543 -0.3809 0.235 Uiso 0.75 1 calc PR . .
H77B H 0.1554 0.4065 -0.3601 0.235 Uiso 0.75 1 calc PR . .
Cl78 Cl 0.1124(7) 0.3961(8) -0.4599(12) 0.350(11) Uiso 0.75 1 d PD . .
Cl81 Cl 0.4585(9) 0.4781(13) 0.7306(11) 0.454(18) Uiso 0.65 1 d PD . .
C82 C 0.4151(11) 0.4998(19) 0.6748(14) 0.23(2) Uiso 0.65 1 d PD . .
H82A H 0.4122 0.5307 0.6885 0.270 Uiso 0.65 1 calc PR . .
H82B H 0.3935 0.4804 0.6714 0.270 Uiso 0.65 1 calc PR . .
Cl83 Cl 0.4107(5) 0.5030(7) 0.6015(9) 0.254(8) Uiso 0.65 1 d PD . .
Cl84 Cl 0.3896(17) 0.131(2) 0.624(3) 0.84(6) Uiso 0.55 1 d PD . .
C85 C 0.3532(5) 0.1638(6) 0.5705(8) 0.007(5) Uiso 0.55 1 d PD . .
H85A H 0.3354 0.1459 0.5307 0.009 Uiso 0.55 1 calc PR . .
H85B H 0.3644 0.1893 0.5579 0.009 Uiso 0.55 1 calc PR . .
Cl86 Cl 0.3276(15) 0.1844(19) 0.601(3) 0.57(3) Uiso 0.55 1 d PD . .
C101 C 0.402(2) 0.404(3) 0.724(4) 0.44(5) Uiso 0.70 1 d P . .
H10D H 0.4090 0.4182 0.7655 0.655 Uiso 0.70 1 calc PR . .
H10E H 0.3775 0.4177 0.6887 0.655 Uiso 0.70 1 calc PR . .
H10F H 0.4235 0.4088 0.7153 0.655 Uiso 0.70 1 calc PR . .
C102 C 0.3945(10) 0.3429(11) 0.7276(17) 0.128(12) Uiso 0.70 1 d P . .
H10G H 0.3733 0.3385 0.7375 0.153 Uiso 0.70 1 calc PR . .
H10H H 0.4192 0.3296 0.7641 0.153 Uiso 0.70 1 calc PR . .
C103 C 0.3819(18) 0.313(2) 0.657(3) 0.26(3) Uiso 0.70 1 d P . .
H10I H 0.3533 0.3065 0.6365 0.309 Uiso 0.70 1 calc PR . .
H10J H 0.3842 0.3357 0.6284 0.309 Uiso 0.70 1 calc PR . .
C104 C 0.3985(13) 0.2744(17) 0.652(2) 0.166(16) Uiso 0.70 1 d P . .
H10K H 0.4275 0.2796 0.6786 0.199 Uiso 0.70 1 calc PR . .
H10L H 0.3919 0.2738 0.6059 0.199 Uiso 0.70 1 calc PR . .
C105 C 0.392(2) 0.227(3) 0.666(4) 0.37(4) Uiso 0.70 1 d P . .
H10M H 0.4068 0.2056 0.6542 0.549 Uiso 0.70 1 calc PR . .
H10N H 0.3641 0.2195 0.6415 0.549 Uiso 0.70 1 calc PR . .
H10O H 0.4025 0.2238 0.7132 0.549 Uiso 0.70 1 calc PR . .
O1 O 0.2887(6) 0.1574(8) 0.6626(11) 0.207(9) Uani 1 1 d . . .
O2 O 0.2354(9) 0.5139(7) 0.2714(15) 0.267(13) 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'
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'
Cl Cl 0.1484 0.1585 '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
N23C PdA N1A 97.6(7) . . ?
N23C PdA N12A 176.6(6) . . ?
N1A PdA N12A 79.0(7) . . ?
N23C PdA N21A 86.0(6) . . ?
N1A PdA N21A 176.4(7) . . ?
N12A PdA N21A 97.5(6) . . ?
N12B PdB N1B 79.6(7) . . ?
N12B PdB N23A 173.8(8) . . ?
N1B PdB N23A 94.4(7) . . ?
N12B PdB N21B 95.7(7) . . ?
N1B PdB N21B 174.6(7) . . ?
N23A PdB N21B 90.4(6) . . ?
N1C PdC N12C 79.2(6) . . ?
N1C PdC N23B 97.8(6) . . ?
N12C PdC N23B 175.9(6) . . ?
N1C PdC N21C 174.7(7) . . ?
N12C PdC N21C 97.4(6) . . ?
N23B PdC N21C 85.7(6) . . ?
C2A N1A C6A 114.5(14) . . ?
C2A N1A PdA 126.1(14) . . ?
C6A N1A PdA 119.1(12) . . ?
N1A C2A C3A 123.3(17) . . ?
C2A C3A C4A 120.0(16) . . ?
C5A C4A C3A 116.8(14) . . ?
C5A C4A C13A 120.1(15) . . ?
C3A C4A C13A 123.1(16) . . ?
C6A C5A C4A 120.0(17) . . ?
C5A C6A N1A 125.0(16) . . ?
C5A C6A C7A 123.3(18) . . ?
N1A C6A C7A 111.5(15) . . ?
C8A C7A N12A 121.4(16) . . ?
C8A C7A C6A 126.0(16) . . ?
N12A C7A C6A 112.6(16) . . ?
C7A C8A C9A 118.8(16) . . ?
C10A C9A C8A 122.6(16) . . ?
C10A C9A C17A 119.8(19) . . ?
C8A C9A C17A 117.6(17) . . ?
C9A C10A C11A 115.2(17) . . ?
N12A C11A C10A 124.8(17) . . ?
C11A N12A C7A 117.2(15) . . ?
C11A N12A PdA 125.2(13) . . ?
C7A N12A PdA 117.7(13) . . ?
C14A C13A C15A 114(2) . . ?
C14A C13A C4A 112.7(17) . . ?
C15A C13A C4A 114.4(18) . . ?
C14A C13A C16A 103.2(19) . . ?
C15A C13A C16A 105.6(18) . . ?
C4A C13A C16A 106.2(17) . . ?
C19A C17A C20A 113(2) . . ?
C19A C17A C9A 108.6(19) . . ?
C20A C17A C9A 106(2) . . ?
C19A C17A C18A 111(2) . . ?
C20A C17A C18A 109(2) . . ?
C9A C17A C18A 108.9(18) . . ?
C22A N21A C26A 119.6(14) . . ?
C22A N21A PdA 121.6(13) . . ?
C26A N21A PdA 117.5(13) . . ?
N21A C22A N23A 125.2(16) . . ?
C22A N23A C24A 116.3(15) . . ?
C22A N23A PdB 122.7(14) . . ?
C24A N23A PdB 120.5(14) . . ?
O27A C24A N23A 113(2) . . ?
O27A C24A C25A 128(2) . . ?
N23A C24A C25A 118.9(16) . . ?
C26A C25A C24A 123.2(18) . . ?
O28A C26A C25A 127(2) . . ?
O28A C26A N21A 117(2) . . ?
C25A C26A N21A 115.9(17) . . ?
C2B N1B C6B 115.6(15) . . ?
C2B N1B PdB 126.4(15) . . ?
C6B N1B PdB 117.9(12) . . ?
N1B C2B C3B 121.9(18) . . ?
C2B C3B C4B 121.7(18) . . ?
C5B C4B C3B 114.0(16) . . ?
C5B C4B C13B 120.6(18) . . ?
C3B C4B C13B 125.4(18) . . ?
C6B C5B C4B 122.6(17) . . ?
C5B C6B N1B 123.7(16) . . ?
C5B C6B C7B 123.5(17) . . ?
N1B C6B C7B 112.6(16) . . ?
C8B C7B N12B 121.2(16) . . ?
C8B C7B C6B 126.2(17) . . ?
N12B C7B C6B 112.5(16) . . ?
C7B C8B C9B 120.4(16) . . ?
C10B C9B C8B 117.5(15) . . ?
C10B C9B C17B 124.0(17) . . ?
C8B C9B C17B 118.2(16) . . ?
C9B C10B C11B 121.4(16) . . ?
N12B C11B C10B 119.1(16) . . ?
C11B N12B C7B 119.8(14) . . ?
C11B N12B PdB 122.9(14) . . ?
C7B N12B PdB 117.3(13) . . ?
C14B C13B C4B 109(2) . . ?
C14B C13B C15B 111(2) . . ?
C4B C13B C15B 113(2) . . ?
C14B C13B C16B 100(2) . . ?
C4B C13B C16B 111(2) . . ?
C15B C13B C16B 112(2) . . ?
C19B C17B C20B 108.2(19) . . ?
C19B C17B C9B 111.3(19) . . ?
C20B C17B C9B 110.6(16) . . ?
C19B C17B C18B 105.1(19) . . ?
C20B C17B C18B 115.0(18) . . ?
C9B C17B C18B 106.6(17) . . ?
C22B N21B C26B 119.8(15) . . ?
C22B N21B PdB 120.7(13) . . ?
C26B N21B PdB 118.7(13) . . ?
N23B C22B N21B 126.2(15) . . ?
C22B N23B C24B 116.4(15) . . ?
C22B N23B PdC 121.7(11) . . ?
C24B N23B PdC 120.2(14) . . ?
O27B C24B N23B 116(2) . . ?
O27B C24B C25B 126(2) . . ?
N23B C24B C25B 118.6(17) . . ?
C26B C25B C24B 123.7(18) . . ?
O28B C26B C25B 124(2) . . ?
O28B C26B N21B 120(2) . . ?
C25B C26B N21B 115.0(17) . . ?
C2C N1C C6C 115.8(13) . . ?
C2C N1C PdC 125.7(13) . . ?
C6C N1C PdC 118.0(12) . . ?
N1C C2C C3C 122.6(17) . . ?
C2C C3C C4C 120.2(17) . . ?
C5C C4C C3C 116.3(15) . . ?
C5C C4C C13C 120.7(18) . . ?
C3C C4C C13C 122.5(17) . . ?
C6C C5C C4C 120.8(16) . . ?
C5C C6C N1C 124.3(14) . . ?
C5C C6C C7C 123.2(17) . . ?
N1C C6C C7C 112.4(15) . . ?
C8C C7C N12C 120.9(15) . . ?
C8C C7C C6C 126.2(16) . . ?
N12C C7C C6C 112.9(15) . . ?
C7C C8C C9C 119.7(14) . . ?
C10C C9C C8C 118.9(15) . . ?
C10C C9C C17C 118.3(16) . . ?
C8C C9C C17C 122.4(17) . . ?
C9C C10C C11C 120.0(16) . . ?
N12C C11C C10C 121.4(15) . . ?
C11C N12C C7C 119.1(13) . . ?
C11C N12C PdC 124.0(11) . . ?
C7C N12C PdC 116.9(11) . . ?
C14C C13C C15C 109(2) . . ?
C14C C13C C4C 108.4(19) . . ?
C15C C13C C4C 113.9(17) . . ?
C14C C13C C16C 105.1(19) . . ?
C15C C13C C16C 113.4(18) . . ?
C4C C13C C16C 106.7(17) . . ?
C19C C17C C20C 114(2) . . ?
C19C C17C C9C 108.8(18) . . ?
C20C C17C C9C 110.6(18) . . ?
C19C C17C C18C 106.7(17) . . ?
C20C C17C C18C 105.4(19) . . ?
C9C C17C C18C 111.3(17) . . ?
C22C N21C C26C 120.3(14) . . ?
C22C N21C PdC 124.7(14) . . ?
C26C N21C PdC 114.3(14) . . ?
N23C C22C N21C 127.0(15) . . ?
C22C N23C C24C 115.7(15) . . ?
C22C N23C PdA 126.7(15) . . ?
C24C N23C PdA 117.0(14) . . ?
O27C C24C N23C 115(2) . . ?
O27C C24C C25C 126(2) . . ?
N23C C24C C25C 119.5(17) . . ?
C26C C25C C24C 123.1(19) . . ?
O28C C26C C25C 127(2) . . ?
O28C C26C N21C 119(2) . . ?
C25C C26C N21C 114.3(17) . . ?
O32 N30 O33 121(2) . . ?
O32 N30 O31 120.6(19) . . ?
O33 N30 O31 118(2) . . ?
O43 N40 O42 123(3) . . ?
O43 N40 O41 120(2) . . ?
O42 N40 O41 116(2) . . ?
O52 N50 O53 121(2) . . ?
O52 N50 O51 121(2) . . ?
O53 N50 O51 118(2) . . ?
C63 C62 Cl61 101(5) . . ?
C62 C63 Cl64 135(5) . . ?
Cl67 C66 Cl65 110.3(18) . . ?
C73 C72 Cl71 112(4) . . ?
C72 C73 Cl74 142(4) . . ?
C77 C76 Cl75 123(4) . . ?
C76 C77 Cl78 117(4) . . ?
Cl81 C82 Cl83 111.7(17) . . ?
Cl84 C85 Cl86 110.8(17) . . ?
C101 C102 C103 115(4) . . ?
C104 C103 C102 128(5) . . ?
C103 C104 C105 128(6) . . ?
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
PdA N23C 1.976(15) . ?
PdA N1A 1.984(14) . ?
PdA N12A 1.983(16) . ?
PdA N21A 2.019(14) . ?
PdB N12B 1.978(15) . ?
PdB N1B 1.990(15) . ?
PdB N23A 2.014(14) . ?
PdB N21B 2.018(14) . ?
PdC N1C 1.991(14) . ?
PdC N12C 2.003(13) . ?
PdC N23B 2.030(13) . ?
PdC N21C 2.028(14) . ?
N1A C2A 1.337(18) . ?
N1A C6A 1.373(17) . ?
C2A C3A 1.365(18) . ?
C3A C4A 1.400(18) . ?
C4A C5A 1.364(19) . ?
C4A C13A 1.537(19) . ?
C5A C6A 1.333(17) . ?
C6A C7A 1.484(19) . ?
C7A C8A 1.335(18) . ?
C7A N12A 1.392(16) . ?
C8A C9A 1.404(19) . ?
C9A C10A 1.349(19) . ?
C9A C17A 1.55(2) . ?
C10A C11A 1.395(19) . ?
C11A N12A 1.340(18) . ?
C13A C14A 1.46(3) . ?
C13A C15A 1.52(2) . ?
C13A C16A 1.63(2) . ?
C17A C19A 1.49(2) . ?
C17A C20A 1.53(2) . ?
C17A C18A 1.58(2) . ?
N21A C22A 1.331(16) . ?
N21A C26A 1.441(18) . ?
C22A N23A 1.346(16) . ?
N23A C24A 1.379(19) . ?
C24A O27A 1.32(2) . ?
C24A C25A 1.44(2) . ?
C25A C26A 1.315(19) . ?
C26A O28A 1.19(2) . ?
N1B C2B 1.326(18) . ?
N1B C6B 1.368(17) . ?
C2B C3B 1.360(19) . ?
C3B C4B 1.415(19) . ?
C4B C5B 1.344(18) . ?
C4B C13B 1.54(2) . ?
C5B C6B 1.320(17) . ?
C6B C7B 1.482(18) . ?
C7B C8B 1.338(18) . ?
C7B N12B 1.393(16) . ?
C8B C9B 1.420(18) . ?
C9B C10B 1.364(18) . ?
C9B C17B 1.55(2) . ?
C10B C11B 1.415(18) . ?
C11B N12B 1.352(17) . ?
C13B C14B 1.48(3) . ?
C13B C15B 1.53(2) . ?
C13B C16B 1.61(2) . ?
C17B C19B 1.50(2) . ?
C17B C20B 1.52(2) . ?
C17B C18B 1.59(2) . ?
N21B C22B 1.334(15) . ?
N21B C26B 1.436(18) . ?
C22B N23B 1.320(16) . ?
N23B C24B 1.387(18) . ?
C24B O27B 1.30(2) . ?
C24B C25B 1.43(2) . ?
C25B C26B 1.328(19) . ?
C26B O28B 1.20(2) . ?
N1C C2C 1.333(17) . ?
N1C C6C 1.371(16) . ?
C2C C3C 1.350(19) . ?
C3C C4C 1.421(19) . ?
C4C C5C 1.351(18) . ?
C4C C13C 1.55(2) . ?
C5C C6C 1.320(17) . ?
C6C C7C 1.480(18) . ?
C7C C8C 1.346(17) . ?
C7C N12C 1.386(16) . ?
C8C C9C 1.417(18) . ?
C9C C10C 1.349(19) . ?
C9C C17C 1.56(2) . ?
C10C C11C 1.384(18) . ?
C11C N12C 1.339(16) . ?
C13C C14C 1.49(3) . ?
C13C C15C 1.53(2) . ?
C13C C16C 1.60(2) . ?
C17C C19C 1.50(2) . ?
C17C C20C 1.52(2) . ?
C17C C18C 1.60(2) . ?
N21C C22C 1.338(16) . ?
N21C C26C 1.460(17) . ?
C22C N23C 1.308(15) . ?
N23C C24C 1.399(18) . ?
C24C O27C 1.30(2) . ?
C24C C25C 1.45(2) . ?
C25C C26C 1.330(19) . ?
C26C O28C 1.19(2) . ?
N30 O32 1.198(18) . ?
N30 O33 1.236(17) . ?
N30 O31 1.228(18) . ?
N40 O43 1.214(19) . ?
N40 O42 1.212(18) . ?
N40 O41 1.237(19) . ?
N50 O52 1.214(19) . ?
N50 O53 1.221(18) . ?
N50 O51 1.247(19) . ?
Cl61 C62 1.663(19) . ?
C62 C63 1.52(2) . ?
C63 Cl64 1.66(2) . ?
Cl65 C66 1.68(2) . ?
C66 Cl67 1.68(2) . ?
Cl71 C72 1.64(2) . ?
C72 C73 1.49(2) . ?
C73 Cl74 1.648(19) . ?
Cl75 C76 1.658(19) . ?
C76 C77 1.516(19) . ?
C77 Cl78 1.589(18) . ?
Cl81 C82 1.656(19) . ?
C82 Cl83 1.675(19) . ?
Cl84 C85 1.65(2) . ?
C85 Cl86 1.645(19) . ?
C101 C102 1.82(9) . ?
C102 C103 1.73(6) . ?
C103 C104 1.35(6) . ?
C104 C105 1.49(8) . ?
