#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315600.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_4315600
loop_
_publ_author_name
'Anandalok Audhya'
'Kisholoy Bhattacharya'
'Manoranjan Maity'
'Muktimoy Chaudhury'
_publ_section_title
;
 Building Metallacrown Topology around a Discrete [M3(μ3-O)] (M = Ni(II)
 and Pd(II)) Core Using Oximato Oxygen Linkers: Synthesis, Structures, and
 Spectroscopic Characterization of a New Family of Compounds with an
 Inverse-9-MC-3 Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5009
_journal_page_last               5015
_journal_paper_doi               10.1021/ic100179q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C22 H42 Cl N6 O9 Pd3'
_chemical_formula_weight         889.27
_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                102.305(4)
_cell_angle_beta                 103.702(4)
_cell_angle_gamma                115.661(3)
_cell_formula_units_Z            2
_cell_length_a                   11.677(3)
_cell_length_b                   12.398(3)
_cell_length_c                   12.821(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1516.1(9)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    'MERCURY 2.2, PLATON-97'
_computing_publication_material  'MERCURY 2.2, PLATON-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       OMEGA-SCAN
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14084
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+12.2126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                4840
_reflns_number_total             5328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100179q_si_004.cif
_cod_data_source_block           Comp-4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_database_code               4315600
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 0.14794(4) 0.24146(3) 0.63942(3) 0.01895(13) Uani 1 1 d . . .
Pd2 Pd 0.42273(4) 0.32691(4) 0.58522(3) 0.01979(13) Uani 1 1 d . . .
Pd3 Pd 0.43135(4) 0.48163(4) 0.82708(3) 0.02177(13) Uani 1 1 d . . .
O4 O 0.3471(4) 0.3095(3) 0.7071(3) 0.0224(7) Uani 1 1 d . . .
O2 O 0.6108(4) 0.5442(4) 0.7994(3) 0.0277(8) Uani 1 1 d . . .
O3 O 0.1488(4) 0.3203(3) 0.7959(3) 0.0242(8) Uani 1 1 d . . .
O1 O 0.2456(4) 0.1709(3) 0.4627(3) 0.0240(8) Uani 1 1 d . . .
N6 N 0.2642(5) 0.4326(4) 0.8592(4) 0.0237(9) Uani 1 1 d . . .
N5 N 0.4968(5) 0.6387(4) 0.9624(4) 0.0273(10) Uani 1 1 d . . .
N3 N 0.5325(5) 0.3557(4) 0.4839(4) 0.0240(9) Uani 1 1 d . . .
N4 N 0.5917(4) 0.4849(4) 0.6911(4) 0.0220(9) Uani 1 1 d . . .
N2 N 0.1361(4) 0.1599(4) 0.4852(4) 0.0209(9) Uani 1 1 d . . .
N1 N -0.0546(4) 0.1528(4) 0.5527(4) 0.0220(9) Uani 1 1 d . . .
C18 C 0.1477(7) 0.4879(6) 0.9792(5) 0.0366(14) Uani 1 1 d . . .
H18A H 0.0663 0.4093 0.9212 0.055 Uiso 1 1 calc R . .
H18B H 0.1320 0.5601 0.9849 0.055 Uiso 1 1 calc R . .
H18C H 0.1659 0.4775 1.0540 0.055 Uiso 1 1 calc R . .
C17 C 0.2685(6) 0.5136(6) 0.9448(4) 0.0276(12) Uani 1 1 d . . .
C16 C 0.4032(6) 0.6320(6) 1.0037(5) 0.0304(12) Uani 1 1 d . . .
C15 C 0.4234(8) 0.7323(7) 1.1069(6) 0.053(2) Uani 1 1 d . . .
H15A H 0.4302 0.7037 1.1726 0.079 Uiso 1 1 calc R . .
H15B H 0.3453 0.7459 1.0901 0.079 Uiso 1 1 calc R . .
H15C H 0.5078 0.8129 1.1255 0.079 Uiso 1 1 calc R . .
C8 C 0.7620(6) 0.4921(6) 0.4815(5) 0.0311(12) Uani 1 1 d . . .
H8A H 0.7343 0.4197 0.4129 0.047 Uiso 1 1 calc R . .
H8B H 0.8490 0.5139 0.5381 0.047 Uiso 1 1 calc R . .
H8C H 0.7732 0.5663 0.4600 0.047 Uiso 1 1 calc R . .
C9 C 0.6538(5) 0.4558(5) 0.5329(5) 0.0242(11) Uani 1 1 d . . .
C10 C 0.6874(6) 0.5368(5) 0.6514(5) 0.0264(11) Uani 1 1 d . . .
C11 C 0.8155(6) 0.6603(5) 0.7210(5) 0.0317(12) Uani 1 1 d . . .
H11A H 0.7966 0.7164 0.7716 0.047 Uiso 1 1 calc R . .
H11B H 0.8523 0.7014 0.6699 0.047 Uiso 1 1 calc R . .
H11C H 0.8826 0.6452 0.7677 0.047 Uiso 1 1 calc R . .
C1 C -0.2402(6) 0.0137(5) 0.3614(5) 0.0284(12) Uani 1 1 d . . .
H1A H -0.2964 0.0391 0.3942 0.043 Uiso 1 1 calc R . .
H1B H -0.2747 -0.0779 0.3458 0.043 Uiso 1 1 calc R . .
H1C H -0.2446 0.0300 0.2894 0.043 Uiso 1 1 calc R . .
C2 C -0.0954(5) 0.0894(5) 0.4446(4) 0.0215(10) Uani 1 1 d . . .
C3 C 0.0147(5) 0.0937(5) 0.4034(4) 0.0212(10) Uani 1 1 d . . .
C4 C -0.0121(6) 0.0299(5) 0.2811(4) 0.0248(11) Uani 1 1 d . . .
H4A H 0.0738 0.0421 0.2734 0.037 Uiso 1 1 calc R . .
H4B H -0.0498 0.0676 0.2333 0.037 Uiso 1 1 calc R . .
H4C H -0.0778 -0.0620 0.2560 0.037 Uiso 1 1 calc R . .
C12 C 0.4850(6) 0.2562(6) 0.3723(5) 0.0288(12) Uani 1 1 d . . .
H12A H 0.5402 0.2922 0.3275 0.035 Uiso 1 1 calc R . .
H12B H 0.3880 0.2254 0.3278 0.035 Uiso 1 1 calc R . .
C13 C 0.4991(6) 0.1442(6) 0.3920(5) 0.0339(13) Uani 1 1 d . . .
H13A H 0.5974 0.1739 0.4288 0.041 Uiso 1 1 calc R . .
H13B H 0.4540 0.1167 0.4456 0.041 Uiso 1 1 calc R . .
C5 C -0.1460(6) 0.1638(5) 0.6103(5) 0.0267(11) Uani 1 1 d . . .
H5A H -0.1230 0.1503 0.6841 0.032 Uiso 1 1 calc R . .
H5B H -0.2420 0.0967 0.5613 0.032 Uiso 1 1 calc R . .
C6 C -0.1315(7) 0.2955(6) 0.6330(5) 0.0323(13) Uani 1 1 d . . .
H6A H -0.1666 0.3039 0.5588 0.039 Uiso 1 1 calc R . .
H6B H -0.0334 0.3624 0.6723 0.039 Uiso 1 1 calc R . .
C19 C 0.6379(6) 0.7455(6) 1.0123(5) 0.0377(14) Uani 1 1 d . . .
H19A H 0.7000 0.7117 1.0069 0.045 Uiso 1 1 calc R . .
H19B H 0.6611 0.7893 1.0948 0.045 Uiso 1 1 calc R . .
C7 C -0.2097(7) 0.3164(7) 0.7071(5) 0.0410(15) Uani 1 1 d . . .
H7A H -0.1791 0.3030 0.7787 0.061 Uiso 1 1 calc R . .
H7B H -0.3080 0.2555 0.6652 0.061 Uiso 1 1 calc R . .
H7C H -0.1925 0.4043 0.7251 0.061 Uiso 1 1 calc R . .
C20 C 0.6616(7) 0.8426(7) 0.9525(7) 0.055(2) Uani 1 1 d . . .
H20 H 0.6098 0.7924 0.8681 0.066 Uiso 1 1 calc R . .
C21A C 0.8093(12) 0.9397(12) 0.9675(11) 0.045(3) Uiso 0.58 1 d P . .
H21A H 0.8556 1.0065 1.0444 0.067 Uiso 0.58 1 calc PR . .
H21B H 0.8055 0.9791 0.9091 0.067 Uiso 0.58 1 calc PR . .
H21C H 0.8599 0.8949 0.9587 0.067 Uiso 0.58 1 calc PR . .
C21B C 0.5908(19) 0.9155(17) 0.9906(16) 0.051(4) Uiso 0.42 1 d P . .
H21D H 0.4915 0.8567 0.9591 0.076 Uiso 0.42 1 calc PR . .
H21E H 0.6123 0.9864 0.9621 0.076 Uiso 0.42 1 calc PR . .
H21F H 0.6239 0.9495 1.0749 0.076 Uiso 0.42 1 calc PR . .
C14 C 0.4365(7) 0.0308(6) 0.2818(6) 0.0417(15) Uani 1 1 d . . .
H14A H 0.4843 0.0561 0.2301 0.062 Uiso 1 1 calc R . .
H14B H 0.3394 0.0016 0.2444 0.062 Uiso 1 1 calc R . .
H14C H 0.4454 -0.0391 0.2994 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.8203(2) 0.28128(19) 0.23399(18) 0.0518(5) Uani 1 1 d . . .
O8 O 0.8044(14) 0.1699(10) 0.1666(7) 0.147(5) Uani 1 1 d . . .
O7 O 0.9025(10) 0.3805(12) 0.2039(12) 0.169(6) Uani 1 1 d . . .
O6 O 0.6977(7) 0.2825(8) 0.2179(7) 0.095(3) Uani 1 1 d . . .
O5 O 0.8871(7) 0.2991(7) 0.3489(6) 0.0764(18) Uani 1 1 d . . .
O9 O 0.8753(17) 0.2223(15) 0.9673(13) 0.163(5) Uani 1 1 d . . .
H9 H 0.8613 0.2284 1.0291 0.244 Uiso 1 1 calc R . .
C22 C 0.955(2) 0.154(2) 0.9590(19) 0.181(9) Uani 1 1 d . . .
H22A H 0.9997 0.1742 0.9046 0.272 Uiso 1 1 calc R . .
H22B H 0.8917 0.0613 0.9319 0.272 Uiso 1 1 calc R . .
H22C H 1.0237 0.1824 1.0349 0.272 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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
N2 Pd1 O4 92.38(16) . . ?
N2 Pd1 N1 79.93(18) . . ?
O4 Pd1 N1 171.56(16) . . ?
N2 Pd1 O3 176.85(16) . . ?
O4 Pd1 O3 90.69(14) . . ?
N1 Pd1 O3 96.97(16) . . ?
N2 Pd1 Pd3 120.60(13) . . ?
O4 Pd1 Pd3 36.30(10) . . ?
N1 Pd1 Pd3 151.88(12) . . ?
O3 Pd1 Pd3 62.49(10) . . ?
N2 Pd1 Pd2 60.50(13) . . ?
O4 Pd1 Pd2 35.56(10) . . ?
N1 Pd1 Pd2 138.49(13) . . ?
O3 Pd1 Pd2 122.64(10) . . ?
Pd3 Pd1 Pd2 60.54(3) . . ?
N4 Pd2 O4 92.18(17) . . ?
N4 Pd2 N3 79.66(18) . . ?
O4 Pd2 N3 169.53(16) . . ?
N4 Pd2 O1 174.16(16) . . ?
O4 Pd2 O1 91.91(15) . . ?
N3 Pd2 O1 96.72(17) . . ?
N4 Pd2 Pd1 119.69(13) . . ?
O4 Pd2 Pd1 35.59(10) . . ?
N3 Pd2 Pd1 154.87(13) . . ?
O1 Pd2 Pd1 62.51(10) . . ?
N4 Pd2 Pd3 60.53(13) . . ?
O4 Pd2 Pd3 35.49(10) . . ?
N3 Pd2 Pd3 139.00(13) . . ?
O1 Pd2 Pd3 122.05(10) . . ?
Pd1 Pd2 Pd3 59.540(14) . . ?
N6 Pd3 O4 91.59(17) . . ?
N6 Pd3 N5 80.16(19) . . ?
O4 Pd3 N5 169.96(17) . . ?
N6 Pd3 O2 176.52(17) . . ?
O4 Pd3 O2 91.84(14) . . ?
N5 Pd3 O2 96.50(18) . . ?
N6 Pd3 Pd1 60.79(13) . . ?
O4 Pd3 Pd1 36.03(10) . . ?
N5 Pd3 Pd1 138.74(14) . . ?
O2 Pd3 Pd1 122.21(11) . . ?
N6 Pd3 Pd2 120.69(13) . . ?
O4 Pd3 Pd2 35.19(10) . . ?
N5 Pd3 Pd2 154.84(14) . . ?
O2 Pd3 Pd2 62.30(10) . . ?
Pd1 Pd3 Pd2 59.92(2) . . ?
Pd2 O4 Pd1 108.85(17) . . ?
Pd2 O4 Pd3 109.32(16) . . ?
Pd1 O4 Pd3 107.66(16) . . ?
N4 O2 Pd3 112.4(3) . . ?
N6 O3 Pd1 112.0(3) . . ?
N2 O1 Pd2 111.5(3) . . ?
C17 N6 O3 120.6(5) . . ?
C17 N6 Pd3 117.4(4) . . ?
O3 N6 Pd3 122.0(3) . . ?
C16 N5 C19 124.1(5) . . ?
C16 N5 Pd3 113.4(4) . . ?
C19 N5 Pd3 122.4(4) . . ?
C9 N3 C12 123.8(5) . . ?
C9 N3 Pd2 114.5(4) . . ?
C12 N3 Pd2 120.7(3) . . ?
C10 N4 O2 119.2(4) . . ?
C10 N4 Pd2 117.5(4) . . ?
O2 N4 Pd2 123.2(3) . . ?
C3 N2 O1 120.5(4) . . ?
C3 N2 Pd1 116.9(3) . . ?
O1 N2 Pd1 122.6(3) . . ?
C2 N1 C5 124.0(5) . . ?
C2 N1 Pd1 114.9(4) . . ?
C5 N1 Pd1 121.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C17 C16 112.9(5) . . ?
N6 C17 C18 122.9(5) . . ?
C16 C17 C18 124.2(5) . . ?
N5 C16 C17 116.2(5) . . ?
N5 C16 C15 125.5(6) . . ?
C17 C16 C15 118.3(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 115.6(5) . . ?
N3 C9 C8 125.5(5) . . ?
C10 C9 C8 118.9(5) . . ?
N4 C10 C11 122.4(5) . . ?
N4 C10 C9 112.4(5) . . ?
C11 C10 C9 125.2(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.1(5) . . ?
N1 C2 C1 125.7(5) . . ?
C3 C2 C1 119.1(5) . . ?
N2 C3 C2 113.2(4) . . ?
N2 C3 C4 124.0(5) . . ?
C2 C3 C4 122.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C12 C13 109.4(4) . . ?
N3 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 112.7(5) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N1 C5 C6 110.4(5) . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 111.6(5) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N5 C19 C20 112.6(5) . . ?
N5 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C20 C21B 105.9(9) . . ?
C19 C20 C21A 120.1(7) . . ?
C21B C20 C21A 109.8(10) . . ?
C19 C20 H20 106.8 . . ?
C21B C20 H20 106.8 . . ?
C21A C20 H20 106.8 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 Cl1 O7 107.6(8) . . ?
O8 Cl1 O6 114.3(7) . . ?
O7 Cl1 O6 106.3(6) . . ?
O8 Cl1 O5 106.2(4) . . ?
O7 Cl1 O5 110.4(6) . . ?
O6 Cl1 O5 112.0(4) . . ?
C22 O9 H9 109.5 . . ?
O9 C22 H22A 109.5 . . ?
O9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 N2 1.962(4) . ?
Pd1 O4 1.976(4) . ?
Pd1 N1 2.005(4) . ?
Pd1 O3 2.032(4) . ?
Pd1 Pd3 3.2011(8) . ?
Pd1 Pd2 3.2135(9) . ?
Pd2 N4 1.956(4) . ?
Pd2 O4 1.975(4) . ?
Pd2 N3 2.012(4) . ?
Pd2 O1 2.047(4) . ?
Pd2 Pd3 3.2334(13) . ?
Pd3 N6 1.952(4) . ?
Pd3 O4 1.989(3) . ?
Pd3 N5 2.007(4) . ?
Pd3 O2 2.044(4) . ?
O2 N4 1.340(6) . ?
O3 N6 1.338(6) . ?
O1 N2 1.333(6) . ?
N6 C17 1.295(7) . ?
N5 C16 1.301(8) . ?
N5 C19 1.459(8) . ?
N3 C9 1.290(7) . ?
N3 C12 1.468(7) . ?
N4 C10 1.307(7) . ?
N2 C3 1.305(7) . ?
N1 C2 1.291(7) . ?
N1 C5 1.469(7) . ?
C18 C17 1.500(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 C16 1.471(9) . ?
C16 C15 1.500(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 C9 1.504(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.482(8) . ?
C10 C11 1.477(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 C2 1.490(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.486(7) . ?
C3 C4 1.486(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 C13 1.531(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 C6 1.521(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.522(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C19 C20 1.522(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 C21B 1.545(19) . ?
C20 C21A 1.551(14) . ?
C20 H20 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl1 O8 1.372(7) . ?
Cl1 O7 1.392(8) . ?
Cl1 O6 1.405(7) . ?
Cl1 O5 1.412(7) . ?
O9 C22 1.506(18) . ?
O9 H9 0.8400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
