#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/48/4314868.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_4314868
loop_
_publ_author_name
'John E. Bercaw'
'Alec C. Durrell'
'Harry B. Gray'
'Jennifer C. Green'
'Nilay Hazari'
'Jay A. Labinger'
'Jay R. Winkler'
_publ_section_title
;
 Electronic Structures of PdII Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1801
_journal_page_last               1810
_journal_paper_doi               10.1021/ic902189g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H20 F6 N2 O4 Pd2'
_chemical_formula_sum            'C28 H20 F6 N2 O4 Pd2'
_chemical_formula_weight         775.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.8769(12)
_cell_length_b                   17.3672(9)
_cell_length_c                   25.1660(13)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.17
_cell_volume                     8453.3(8)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω  scans; 7 settings'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63168
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.130
_refine_diff_density_min         -3.721
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.012
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     936
_refine_ls_restrained_S_all      4.195
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                10134
_reflns_number_total             14774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902189g_si_002_4.cif
_cod_data_source_block           COMPOUND_4
_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.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4314868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd1 Pd 0.12500(5) 0.84305(5) 0.23093(4) 0.0572(3) Uani 1 1 d U A .
Pd2 Pd 0.22475(6) 0.84229(8) 0.34591(5) 0.1198(6) Uani 1 1 d U . .
F6A F -0.0271(3) 0.8048(6) 0.3319(4) 0.167(4) Uani 1 1 d DU A .
F4A F -0.0274(3) 0.9198(7) 0.3147(4) 0.180(4) Uani 1 1 d DU A .
F5A F 0.0309(5) 0.8778(6) 0.3958(4) 0.164(4) Uani 1 1 d DU A .
F1A F 0.1554(6) 0.5691(7) 0.2375(6) 0.224(6) Uani 1 1 d DU A .
F3A F 0.1752(4) 0.5711(7) 0.3229(6) 0.229(6) Uani 1 1 d DU A .
F2A F 0.2516(2) 0.5850(8) 0.2901(7) 0.253(6) Uani 1 1 d DU A .
O1A O 0.1482(4) 0.7209(4) 0.2430(4) 0.092(3) Uani 1 1 d U . .
O2A O 0.2103(5) 0.7215(6) 0.3391(4) 0.113(4) Uani 1 1 d U A .
O3A O 0.0562(4) 0.8358(5) 0.2718(3) 0.075(3) Uani 1 1 d U . .
O4A O 0.1339(5) 0.8534(5) 0.3617(3) 0.102(3) Uani 1 1 d U A .
N1A N 0.1909(3) 0.8617(4) 0.1926(2) 0.046(2) Uani 1 1 d GU . .
C1A C 0.2304(4) 0.8044(3) 0.1811(3) 0.068(4) Uani 1 1 d GU A .
H1AA H 0.2229 0.7519 0.1879 0.081 Uiso 1 1 calc R . .
C2A C 0.2808(3) 0.8238(5) 0.1598(3) 0.068(4) Uani 1 1 d GU A .
H2AA H 0.3077 0.7846 0.1520 0.081 Uiso 1 1 calc R . .
C3A C 0.2917(3) 0.9005(5) 0.1500(3) 0.071(4) Uani 1 1 d GU A .
H3AA H 0.3261 0.9138 0.1354 0.085 Uiso 1 1 calc R . .
C4A C 0.2522(4) 0.9579(4) 0.1615(3) 0.054(3) Uani 1 1 d GU A .
H4AA H 0.2597 1.0103 0.1547 0.065 Uiso 1 1 calc R . .
C5A C 0.2019(3) 0.9385(4) 0.1828(2) 0.041(3) Uani 1 1 d GU A .
C6A C 0.1558(3) 0.9875(4) 0.1961(3) 0.039(3) Uani 1 1 d GU . .
C7A C 0.1547(3) 1.0669(4) 0.1888(2) 0.051(3) Uani 1 1 d GU A .
H7AA H 0.1867 1.0907 0.1753 0.061 Uiso 1 1 calc R . .
C8A C 0.1069(4) 1.1115(3) 0.2014(3) 0.051(3) Uani 1 1 d GU A .
H8AA H 0.1062 1.1658 0.1964 0.061 Uiso 1 1 calc R . .
C9A C 0.0601(3) 1.0767(4) 0.2211(3) 0.059(3) Uani 1 1 d GU A .
C10A C 0.0612(3) 0.9973(5) 0.2283(2) 0.053(3) Uani 1 1 d GU A .
H10A H 0.0292 0.9735 0.2418 0.063 Uiso 1 1 calc R . .
C11A C 0.1090(4) 0.9527(3) 0.2158(2) 0.043(3) Uani 1 1 d GU A .
C12A C 0.0091(7) 1.1241(8) 0.2362(5) 0.105(5) Uani 1 1 d U . .
H12A H 0.0148 1.1785 0.2288 0.158 Uiso 1 1 calc R A .
H12B H 0.0173 1.1170 0.2769 0.158 Uiso 1 1 calc R . .
H12C H -0.0380 1.1075 0.2127 0.158 Uiso 1 1 calc R . .
N2A N 0.2241(12) 0.9762(10) 0.3537(9) 0.045(10) Uani 0.367(12) 1 d PGU A 1
C13A C 0.1805(11) 1.0251(15) 0.3681(9) 0.056(10) Uani 0.367(12) 1 d PGU A 1
H13A H 0.1467 1.0043 0.3810 0.067 Uiso 0.367(12) 1 calc PR A 1
C14A C 0.1862(12) 1.1044(14) 0.3637(11) 0.14(3) Uani 0.367(12) 1 d PGU A 1
H14A H 0.1563 1.1378 0.3735 0.163 Uiso 0.367(12) 1 calc PR A 1
C15A C 0.2355(14) 1.1347(9) 0.3448(11) 0.069(11) Uani 0.367(12) 1 d PGU A 1
H15A H 0.2394 1.1889 0.3418 0.083 Uiso 0.367(12) 1 calc PR A 1
C16A C 0.2792(11) 1.0858(12) 0.3305(10) 0.05(2) Uani 0.367(12) 1 d PGU A 1
H16A H 0.3129 1.1066 0.3176 0.060 Uiso 0.367(12) 1 calc PR A 1
C17A C 0.2735(11) 1.0065(11) 0.3349(9) 0.039(9) Uani 0.367(12) 1 d PGU A 1
C18A C 0.3143(11) 0.9458(11) 0.3249(9) 0.035(14) Uani 0.367(12) 1 d PGU A 1
C19A C 0.3676(12) 0.9565(10) 0.3053(9) 0.054(10) Uani 0.367(12) 1 d PGU A 1
H19A H 0.3775 1.0067 0.2954 0.065 Uiso 0.367(12) 1 calc PR A 1
C20A C 0.4064(10) 0.8939(14) 0.3002(9) 0.07(3) Uani 0.367(12) 1 d PGU A 1
H20A H 0.4428 0.9012 0.2868 0.081 Uiso 0.367(12) 1 calc PR A 1
C21A C 0.3918(11) 0.8206(12) 0.3148(9) 0.043(9) Uani 0.367(12) 1 d PGU A 1
C22A C 0.3385(12) 0.8099(10) 0.3344(9) 0.040(11) Uani 0.367(12) 1 d PGU A 1
H22A H 0.3286 0.7597 0.3443 0.048 Uiso 0.367(12) 1 calc PR A 1
C23A C 0.2997(9) 0.8725(14) 0.3395(9) 0.040(9) Uani 0.367(12) 1 d PGU A 1
C24A C 0.434(2) 0.761(2) 0.3117(18) 0.084(15) Uani 0.367(12) 1 d PU A 1
H24A H 0.4656 0.7790 0.2934 0.126 Uiso 0.367(12) 1 calc PR A 1
H24B H 0.4061 0.7183 0.2891 0.126 Uiso 0.367(12) 1 calc PR A 1
H24C H 0.4619 0.7423 0.3505 0.126 Uiso 0.367(12) 1 calc PR A 1
N2AB N 0.3180(5) 0.8251(8) 0.3268(4) 0.042(5) Uani 0.633(12) 1 d PGU A 2
C13B C 0.3497(7) 0.7564(6) 0.3223(5) 0.052(6) Uani 0.633(12) 1 d PGU A 2
H13B H 0.3331 0.7090 0.3310 0.062 Uiso 0.633(12) 1 calc PR A 2
C14B C 0.4056(7) 0.7570(6) 0.3051(6) 0.069(8) Uani 0.633(12) 1 d PGU A 2
H14B H 0.4273 0.7100 0.3020 0.082 Uiso 0.633(12) 1 calc PR A 2
C15B C 0.4299(6) 0.8264(8) 0.2924(5) 0.064(6) Uani 0.633(12) 1 d PGU A 2
H15B H 0.4681 0.8268 0.2806 0.077 Uiso 0.633(12) 1 calc PR A 2
C16B C 0.3982(7) 0.8951(6) 0.2969(5) 0.050(14) Uani 0.633(12) 1 d PGU A 2
H16B H 0.4148 0.9425 0.2882 0.059 Uiso 0.633(12) 1 calc PR A 2
C17B C 0.3423(7) 0.8945(6) 0.3141(5) 0.047(5) Uani 0.633(12) 1 d PGU A 2
C18B C 0.3030(7) 0.9557(7) 0.3238(5) 0.040(9) Uani 0.633(12) 1 d PGU A 2
C19B C 0.3183(6) 1.0314(8) 0.3150(5) 0.062(6) Uani 0.633(12) 1 d PGU A 2
H19B H 0.3539 1.0420 0.3012 0.074 Uiso 0.633(12) 1 calc PR A 2
C20B C 0.2814(8) 1.0916(6) 0.3263(6) 0.077(18) Uani 0.633(12) 1 d PGU A 2
H20B H 0.2918 1.1433 0.3203 0.092 Uiso 0.633(12) 1 calc PR A 2
C21B C 0.2293(7) 1.0761(7) 0.3465(6) 0.065(6) Uani 0.633(12) 1 d PGU A 2
C22B C 0.2140(6) 1.0004(9) 0.3554(5) 0.041(6) Uani 0.633(12) 1 d PGU A 2
H22B H 0.1784 0.9898 0.3692 0.049 Uiso 0.633(12) 1 calc PR A 2
C23B C 0.2509(8) 0.9402(6) 0.3440(5) 0.044(5) Uani 0.633(12) 1 d PGU A 2
C24B C 0.1893(10) 1.1337(14) 0.3600(8) 0.061(7) Uani 0.633(12) 1 d PU A 2
H24D H 0.1544 1.1091 0.3716 0.091 Uiso 0.633(12) 1 calc PR A 2
H24E H 0.1664 1.1660 0.3262 0.091 Uiso 0.633(12) 1 calc PR A 2
H24F H 0.2197 1.1657 0.3915 0.091 Uiso 0.633(12) 1 calc PR A 2
C27A C 0.0744(8) 0.8463(8) 0.3236(7) 0.081(4) Uani 1 1 d U A .
C28A C 0.0146(6) 0.8639(5) 0.3412(4) 0.142(7) Uani 1 1 d DU . .
C25A C 0.1843(9) 0.6943(10) 0.2931(8) 0.104(6) Uani 1 1 d U A .
C26A C 0.1896(4) 0.6088(8) 0.2837(6) 0.154(8) Uani 1 1 d DU . .
Pd3 Pd 0.80499(5) 0.75964(5) 0.49363(3) 0.0541(3) Uani 1 1 d U B .
Pd4 Pd 0.85351(4) 0.64198(5) 0.43727(3) 0.0493(3) Uani 1 1 d U . .
F4C F 0.8582(3) 0.9090(5) 0.3547(3) 0.111(3) Uani 1 1 d DU B .
F6C F 0.7502(2) 0.8958(4) 0.3202(3) 0.099(3) Uani 1 1 d DU B .
F5C F 0.8102(3) 0.8254(4) 0.2892(3) 0.105(3) Uani 1 1 d DU B .
F2C F 0.5827(3) 0.6818(5) 0.3667(3) 0.115(3) Uani 1 1 d DU B .
F1C F 0.6127(3) 0.5799(5) 0.4152(3) 0.125(3) Uani 1 1 d DU B .
F3C F 0.6180(4) 0.5896(5) 0.3344(3) 0.110(3) Uani 1 1 d DU B .
O3C O 0.7960(4) 0.8240(4) 0.4215(3) 0.060(2) Uani 1 1 d U . .
O4C O 0.8405(4) 0.7367(4) 0.3787(3) 0.054(2) Uani 1 1 d U B .
O1C O 0.7075(4) 0.7105(4) 0.4449(3) 0.053(2) Uani 1 1 d U . .
O2C O 0.7463(4) 0.6220(4) 0.3984(3) 0.057(2) Uani 1 1 d U B .
N1C N 0.8184(5) 0.7012(4) 0.5643(3) 0.077(3) Uani 1 1 d GU . .
C1C C 0.7682(4) 0.6541(5) 0.5711(4) 0.099(5) Uani 1 1 d GU B .
H1CA H 0.7238 0.6501 0.5413 0.119 Uiso 1 1 calc R . .
C2C C 0.7829(5) 0.6127(5) 0.6216(5) 0.131(6) Uani 1 1 d GU B .
H2CA H 0.7486 0.5805 0.6263 0.157 Uiso 1 1 calc R . .
C3C C 0.8478(6) 0.6184(5) 0.6653(3) 0.112(5) Uani 1 1 d GU B .
H3CA H 0.8579 0.5902 0.6998 0.135 Uiso 1 1 calc R . .
C4C C 0.8980(4) 0.6656(5) 0.6585(3) 0.092(5) Uani 1 1 d GU B .
H4CA H 0.9423 0.6695 0.6883 0.110 Uiso 1 1 calc R . .
C5C C 0.8833(4) 0.7069(4) 0.6079(4) 0.072(4) Uani 1 1 d GU B .
C6C C 0.9238(5) 0.7592(4) 0.5951(4) 0.066(4) Uani 1 1 d GU . .
C7C C 0.9906(5) 0.7771(5) 0.6321(3) 0.101(5) Uani 1 1 d GU B .
H7CA H 1.0106 0.7513 0.6678 0.121 Uiso 1 1 calc R . .
C8C C 1.0282(3) 0.8329(6) 0.6167(4) 0.099(5) Uani 1 1 d GU B .
H8CA H 1.0739 0.8452 0.6420 0.119 Uiso 1 1 calc R . .
C9C C 0.9990(5) 0.8707(5) 0.5644(5) 0.147(7) Uani 1 1 d GU B .
C10C C 0.9321(5) 0.8528(5) 0.5275(3) 0.099(5) Uani 1 1 d GU B .
H10B H 0.9122 0.8786 0.4917 0.119 Uiso 1 1 calc R . .
C11C C 0.8945(4) 0.7970(5) 0.5428(3) 0.054(3) Uani 1 1 d GU B .
C12C C 1.0360(16) 0.9413(16) 0.5463(11) 0.358(18) Uani 1 1 d U . .
H12D H 1.0056 0.9609 0.5087 0.536 Uiso 1 1 calc R B .
H12E H 1.0796 0.9237 0.5443 0.536 Uiso 1 1 calc R . .
H12F H 1.0453 0.9825 0.5749 0.536 Uiso 1 1 calc R . .
N2C N 0.9557(3) 0.6555(5) 0.4765(3) 0.060(3) Uani 1 1 d GU B 3
C13C C 0.9946(5) 0.7122(4) 0.4636(3) 0.085(4) Uani 1 1 d GU B 3
H13C H 0.9732 0.7464 0.4325 0.102 Uiso 1 1 calc R B 3
C14C C 1.0649(4) 0.7187(5) 0.4961(4) 0.105(5) Uani 1 1 d GU B 3
H14C H 1.0915 0.7574 0.4873 0.126 Uiso 1 1 calc R B 3
C15C C 1.0963(3) 0.6686(6) 0.5416(4) 0.096(5) Uani 1 1 d GU B 3
H15C H 1.1443 0.6731 0.5639 0.116 Uiso 1 1 calc R B 3
C16C C 1.0574(4) 0.6120(5) 0.5545(3) 0.070(4) Uani 1 1 d GU B 3
H16C H 1.0788 0.5777 0.5856 0.084 Uiso 1 1 calc R B 3
C17C C 0.9871(4) 0.6054(4) 0.5219(3) 0.071(4) Uani 1 1 d GU B 3
C18C C 0.9403(4) 0.5527(4) 0.5295(3) 0.051(3) Uani 1 1 d GU B 3
C19C C 0.9590(4) 0.4962(5) 0.5716(3) 0.088(4) Uani 1 1 d GU B 3
H19C H 1.0055 0.4925 0.5980 0.106 Uiso 1 1 calc R B 3
C20C C 0.9096(5) 0.4451(4) 0.5753(3) 0.084(4) Uani 1 1 d GU B 3
H20C H 0.9223 0.4065 0.6042 0.100 Uiso 1 1 calc R B 3
C21C C 0.8414(5) 0.4506(5) 0.5368(4) 0.100(5) Uani 1 1 d GU B 3
C22C C 0.8228(3) 0.5071(5) 0.4947(3) 0.068(4) Uani 1 1 d GU B 3
H22C H 0.7762 0.5109 0.4683 0.081 Uiso 1 1 calc R B 3
C23C C 0.8722(4) 0.5582(4) 0.4910(3) 0.046(3) Uani 1 1 d GU B 3
C24C C 0.7960(10) 0.3978(11) 0.5395(8) 0.199(9) Uani 1 1 d U B 3
H24G H 0.7504 0.4086 0.5099 0.299 Uiso 1 1 calc R B 3
H24H H 0.7929 0.3995 0.5774 0.299 Uiso 1 1 calc R B 3
H24I H 0.8113 0.3465 0.5331 0.299 Uiso 1 1 calc R B 3
C27C C 0.8159(6) 0.7980(7) 0.3838(5) 0.049(3) Uani 1 1 d U B .
C28C C 0.8086(3) 0.8579(4) 0.3356(4) 0.080(4) Uani 1 1 d DU . .
C25C C 0.7011(6) 0.6561(7) 0.4117(5) 0.052(3) Uani 1 1 d U B .
C26C C 0.6295(5) 0.6274(4) 0.3822(3) 0.077(4) Uani 1 1 d DU . .
Pd5 Pd 0.58931(5) 0.18979(5) 0.34519(4) 0.0574(3) Uani 1 1 d U . .
Pd6 Pd 0.49645(5) 0.07690(5) 0.35747(4) 0.0611(3) Uani 1 1 d U C .
F1E F 0.3589(3) 0.3080(4) 0.2816(3) 0.091(2) Uani 1 1 d DU C .
F3E F 0.3946(3) 0.3111(5) 0.2127(3) 0.126(3) Uani 1 1 d DU C .
F2E F 0.3255(3) 0.2240(5) 0.2168(3) 0.122(3) Uani 1 1 d DU C .
F6E F 0.5452(4) 0.0560(5) 0.1693(3) 0.124(3) Uani 1 1 d DU C .
F4E F 0.5096(4) -0.0425(5) 0.1926(4) 0.151(4) Uani 1 1 d DU C .
F5E F 0.6165(5) -0.0169(5) 0.2261(4) 0.144(4) Uani 1 1 d DU C .
O2E O 0.4977(5) 0.2396(4) 0.2893(3) 0.074(3) Uani 1 1 d U C .
O1E O 0.4243(4) 0.1557(5) 0.3048(3) 0.070(2) Uani 1 1 d U . .
O4E O 0.5873(4) 0.1123(4) 0.2789(3) 0.064(2) Uani 1 1 d U C .
O3E O 0.5062(4) 0.0292(4) 0.2822(3) 0.066(2) Uani 1 1 d U . .
N1E N 0.5625(3) -0.0004(4) 0.4108(3) 0.054(3) Uani 1 1 d GU . .
C1E C 0.5929(4) -0.0609(5) 0.3926(3) 0.081(4) Uani 1 1 d GU C .
H1EA H 0.5803 -0.0705 0.3528 0.097 Uiso 1 1 calc R . .
C2E C 0.6417(4) -0.1073(4) 0.4327(4) 0.100(5) Uani 1 1 d GU C .
H2EA H 0.6625 -0.1486 0.4203 0.120 Uiso 1 1 calc R . .
C3E C 0.6602(4) -0.0932(5) 0.4909(4) 0.094(5) Uani 1 1 d GU C .
H3EA H 0.6935 -0.1249 0.5183 0.112 Uiso 1 1 calc R . .
C4E C 0.6298(4) -0.0327(5) 0.5091(2) 0.066(4) Uani 1 1 d GU C .
H4EA H 0.6424 -0.0231 0.5489 0.079 Uiso 1 1 calc R . .
C5E C 0.5810(4) 0.0137(4) 0.4690(3) 0.072(4) Uani 1 1 d GU C .
C6E C 0.5428(4) 0.0768(4) 0.4775(4) 0.053(3) Uani 1 1 d GU . .
C7E C 0.5501(4) 0.1036(5) 0.5315(3) 0.093(5) Uani 1 1 d GU C .
H7EA H 0.5815 0.0791 0.5649 0.112 Uiso 1 1 calc R . .
C8E C 0.5115(5) 0.1663(5) 0.5367(3) 0.076(4) Uani 1 1 d GU C .
H8EA H 0.5165 0.1846 0.5736 0.091 Uiso 1 1 calc R . .
C9E C 0.4655(4) 0.2022(4) 0.4879(5) 0.110(5) Uani 1 1 d GU C .
C10E C 0.4582(4) 0.1754(5) 0.4338(3) 0.075(4) Uani 1 1 d GU C .
H10C H 0.4268 0.1999 0.4005 0.090 Uiso 1 1 calc R . .
C11E C 0.4968(4) 0.1127(5) 0.4286(3) 0.072(4) Uani 1 1 d GU C .
C12E C 0.4260(8) 0.2654(9) 0.4953(6) 0.134(6) Uani 1 1 d U . .
H12G H 0.4381 0.2747 0.5364 0.201 Uiso 1 1 calc R C .
H12H H 0.3766 0.2534 0.4773 0.201 Uiso 1 1 calc R . .
H12I H 0.4361 0.3116 0.4775 0.201 Uiso 1 1 calc R . .
N2E N 0.6829(11) 0.1346(12) 0.4015(7) 0.039(8) Uani 0.429(16) 1 d PGU C 5
C13E C 0.7158(13) 0.0705(14) 0.3904(7) 0.079(13) Uani 0.429(16) 1 d PGU C 5
H13D H 0.7035 0.0526 0.3521 0.095 Uiso 0.429(16) 1 calc PR C 5
C14E C 0.7667(12) 0.0326(12) 0.4352(9) 0.082(12) Uani 0.429(16) 1 d PGU C 5
H14D H 0.7892 -0.0112 0.4276 0.098 Uiso 0.429(16) 1 calc PR C 5
C15E C 0.7847(9) 0.0588(12) 0.4912(8) 0.063(9) Uani 0.429(16) 1 d PGU C 5
H15D H 0.8195 0.0329 0.5218 0.076 Uiso 0.429(16) 1 calc PR C 5
C16E C 0.7518(10) 0.1228(11) 0.5023(6) 0.032(7) Uani 0.429(16) 1 d PGU C 5
H16D H 0.7641 0.1407 0.5406 0.038 Uiso 0.429(16) 1 calc PR C 5
C17E C 0.7009(10) 0.1607(10) 0.4575(8) 0.029(7) Uani 0.429(16) 1 d PGU C 5
C18E C 0.6619(11) 0.2237(11) 0.4624(9) 0.029(8) Uani 0.429(16) 1 d PGU C 5
C19E C 0.6751(11) 0.2620(12) 0.5139(7) 0.062(9) Uani 0.429(16) 1 d PGU C 5
H19D H 0.7098 0.2435 0.5482 0.074 Uiso 0.429(16) 1 calc PR C 5
C20E C 0.6374(13) 0.3274(12) 0.5153(7) 0.071(11) Uani 0.429(16) 1 d PGU C 5
H20D H 0.6464 0.3536 0.5505 0.085 Uiso 0.429(16) 1 calc PR C 5
C21E C 0.5865(12) 0.3545(11) 0.4652(9) 0.063(9) Uani 0.429(16) 1 d PGU C 5
C22E C 0.5733(12) 0.3162(13) 0.4136(7) 0.044(8) Uani 0.429(16) 1 d PGU C 5
H22D H 0.5386 0.3347 0.3794 0.053 Uiso 0.429(16) 1 calc PR C 5
C23E C 0.6110(13) 0.2508(13) 0.4122(7) 0.070(13) Uani 0.429(16) 1 d PGU C 5
C24E C 0.5376(15) 0.4297(16) 0.4670(12) 0.090(12) Uani 0.429(16) 1 d PU C 5
H24J H 0.5061 0.4423 0.4280 0.134 Uiso 0.429(16) 1 calc PR C 5
H24K H 0.5673 0.4741 0.4838 0.134 Uiso 0.429(16) 1 calc PR C 5
H24L H 0.5107 0.4169 0.4904 0.134 Uiso 0.429(16) 1 calc PR C 5
N2F N 0.5906(10) 0.2670(10) 0.4066(6) 0.059(7) Uani 0.571(16) 1 d PGU C 6
C13F C 0.5448(9) 0.3274(11) 0.4004(6) 0.073(8) Uani 0.571(16) 1 d PGU C 6
H13E H 0.5109 0.3392 0.3637 0.087 Uiso 0.571(16) 1 calc PR C 6
C14F C 0.5484(10) 0.3706(9) 0.4480(9) 0.101(10) Uani 0.571(16) 1 d PGU C 6
H14E H 0.5171 0.4120 0.4438 0.122 Uiso 0.571(16) 1 calc PR C 6
C15F C 0.5979(12) 0.3534(11) 0.5017(7) 0.093(9) Uani 0.571(16) 1 d PGU C 6
H15E H 0.6004 0.3829 0.5342 0.112 Uiso 0.571(16) 1 calc PR C 6
C16F C 0.6438(10) 0.2929(12) 0.5078(6) 0.091(9) Uani 0.571(16) 1 d PGU C 6
H16E H 0.6776 0.2811 0.5445 0.109 Uiso 0.571(16) 1 calc PR C 6
C17F C 0.6401(9) 0.2497(10) 0.4602(8) 0.069(8) Uani 0.571(16) 1 d PGU C 6
C18F C 0.6840(8) 0.1910(10) 0.4566(7) 0.050(7) Uani 0.571(16) 1 d PGU C 6
C19F C 0.7425(9) 0.1686(11) 0.5030(6) 0.072(8) Uani 0.571(16) 1 d PGU C 6
H19E H 0.7539 0.1935 0.5390 0.086 Uiso 0.571(16) 1 calc PR C 6
C20F C 0.7843(7) 0.1099(12) 0.4967(6) 0.081(9) Uani 0.571(16) 1 d PGU C 6
H20E H 0.8242 0.0945 0.5284 0.098 Uiso 0.571(16) 1 calc PR C 6
C21F C 0.7676(9) 0.0735(10) 0.4440(8) 0.091(9) Uani 0.571(16) 1 d PGU C 6
C22F C 0.7091(10) 0.0959(11) 0.3976(6) 0.055(7) Uani 0.571(16) 1 d PGU C 6
H22E H 0.6977 0.0710 0.3616 0.065 Uiso 0.571(16) 1 calc PR C 6
C23F C 0.6673(8) 0.1546(11) 0.4039(6) 0.043(8) Uani 0.571(16) 1 d PGU C 6
C24F C 0.809(2) 0.015(2) 0.4348(15) 0.22(2) Uani 0.571(16) 1 d PU C 6
H24M H 0.7885 -0.0015 0.3947 0.328 Uiso 0.571(16) 1 calc PR C 6
H24N H 0.8110 -0.0283 0.4601 0.328 Uiso 0.571(16) 1 calc PR C 6
H24O H 0.8554 0.0354 0.4431 0.328 Uiso 0.571(16) 1 calc PR C 6
C25E C 0.4405(7) 0.2145(7) 0.2842(5) 0.056(3) Uani 1 1 d U C .
C26E C 0.3788(4) 0.2658(5) 0.2475(3) 0.085(4) Uani 1 1 d DU . .
C27E C 0.5464(7) 0.0570(7) 0.2632(5) 0.055(3) Uani 1 1 d U C .
C28E C 0.5549(4) 0.0124(5) 0.2141(4) 0.104(5) Uani 1 1 d DU . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11A Pd1 N1A 81.1(3) . . yes
C11A Pd1 O3A 93.2(3) . . yes
N1A Pd1 O3A 174.1(3) . . yes
C11A Pd1 O1A 174.9(4) . . yes
N1A Pd1 O1A 93.9(3) . . yes
O3A Pd1 O1A 91.8(3) . . yes
C11A Pd1 Pd2 102.04(16) . . yes
N1A Pd1 Pd2 96.81(16) . . yes
O3A Pd1 Pd2 82.8(2) . . yes
O1A Pd1 Pd2 79.3(2) . . yes
C23A Pd2 C23B 53.8(8) . . yes
C23A Pd2 O4A 156.4(9) . . yes
C23B Pd2 O4A 103.0(6) . . yes
C23A Pd2 O2A 113.7(9) . . yes
C23B Pd2 O2A 166.8(6) . . yes
O4A Pd2 O2A 89.7(4) . . yes
C23A Pd2 N2AB 26.4(8) . . yes
C23B Pd2 N2AB 79.6(6) . . yes
O4A Pd2 N2AB 177.1(4) . . yes
O2A Pd2 N2AB 87.6(5) . . yes
C23A Pd2 N2A 74.8(10) . . yes
C23B Pd2 N2A 21.3(7) . . yes
O4A Pd2 N2A 81.8(7) . . yes
O2A Pd2 N2A 171.4(7) . . yes
N2AB Pd2 N2A 100.8(7) . . yes
C23A Pd2 C22A 30.5(6) . . yes
C23B Pd2 C22A 84.3(6) . . yes
O4A Pd2 C22A 171.6(4) . . yes
O2A Pd2 C22A 83.3(5) . . yes
N2AB Pd2 C22A 7.4(6) . . yes
N2A Pd2 C22A 105.3(7) . . yes
C23A Pd2 Pd1 104.2(7) . . yes
C23B Pd2 Pd1 94.7(4) . . yes
O4A Pd2 Pd1 79.9(2) . . yes
O2A Pd2 Pd1 84.0(3) . . yes
N2AB Pd2 Pd1 98.5(3) . . yes
N2A Pd2 Pd1 93.2(5) . . yes
C22A Pd2 Pd1 103.9(5) . . yes
C25A O1A Pd1 120.4(10) . . ?
C25A O2A Pd2 118.5(11) . . ?
C27A O3A Pd1 121.7(9) . . ?
C27A O4A Pd2 123.5(10) . . ?
C1A N1A C5A 120.0 . . ?
C1A N1A Pd1 123.9(5) . . ?
C5A N1A Pd1 115.7(5) . . ?
N1A C1A C2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A C6A 128.7(6) . . ?
N1A C5A C6A 111.3(6) . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A C5A 123.0(6) . . ?
C11A C6A C5A 117.0(6) . . ?
C6A C7A C8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A C12A 119.2(8) . . ?
C8A C9A C12A 120.8(8) . . ?
C9A C10A C11A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A Pd1 125.9(5) . . ?
C6A C11A Pd1 113.8(5) . . ?
C13A N2A C17A 120.0 . . ?
C13A N2A Pd2 131.0(13) . . ?
C17A N2A Pd2 108.7(13) . . ?
N2A C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C16A C17A N2A 120.0 . . ?
C16A C17A C18A 129.7(19) . . ?
N2A C17A C18A 110.2(19) . . ?
C19A C18A C23A 120.0 . . ?
C19A C18A C17A 124.8(19) . . ?
C23A C18A C17A 115.1(19) . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A C24A 118(2) . . ?
C22A C21A C24A 122(2) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A Pd2 38.8(9) . . ?
C21A C22A Pd2 155.7(9) . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A Pd2 110.7(15) . . ?
C18A C23A Pd2 127.1(14) . . ?
C13B N2AB C17B 120.0 . . ?
C13B N2AB Pd2 128.5(8) . . ?
C17B N2AB Pd2 111.3(8) . . ?
N2AB C13B C14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C16B C17B N2AB 120.0 . . ?
C16B C17B C18B 131.0(11) . . ?
N2AB C17B C18B 109.0(11) . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C17B 119.9(12) . . ?
C23B C18B C17B 120.1(12) . . ?
C18B C19B C20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B C24B 115.9(15) . . ?
C20B C21B C24B 124.1(15) . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B Pd2 120.7(10) . . ?
C18B C23B Pd2 118.8(9) . . ?
O3A C27A O4A 130.4(15) . . ?
O3A C27A C28A 112.4(12) . . ?
O4A C27A C28A 116.5(13) . . ?
F4A C28A F5A 104.9(10) . . ?
F4A C28A F6A 102.5(11) . . ?
F5A C28A F6A 103.0(9) . . ?
F4A C28A C27A 118.1(10) . . ?
F5A C28A C27A 115.4(10) . . ?
F6A C28A C27A 111.0(10) . . ?
O2A C25A O1A 134.6(17) . . ?
O2A C25A C26A 120.8(16) . . ?
O1A C25A C26A 104.5(14) . . ?
F1A C26A F3A 101.7(13) . . ?
F1A C26A F2A 97.1(9) . . ?
F3A C26A F2A 104.3(12) . . ?
F1A C26A C25A 127.4(12) . . ?
F3A C26A C25A 108.8(12) . . ?
F2A C26A C25A 114.7(13) . . ?
C11C Pd3 N1C 79.7(4) . . yes
C11C Pd3 O3C 97.3(4) . . yes
N1C Pd3 O3C 176.9(4) . . yes
C11C Pd3 O1C 174.9(3) . . yes
N1C Pd3 O1C 95.4(3) . . yes
O3C Pd3 O1C 87.7(3) . . yes
C11C Pd3 Pd4 96.8(2) . . yes
N1C Pd3 Pd4 97.0(2) . . yes
O3C Pd3 Pd4 83.4(2) . . yes
O1C Pd3 Pd4 82.5(2) . . yes
C23C Pd4 N2C 81.1(4) . . yes
C23C Pd4 O2C 95.8(3) . . yes
N2C Pd4 O2C 176.9(3) . . yes
C23C Pd4 O4C 175.9(3) . . yes
N2C Pd4 O4C 94.8(3) . . yes
O2C Pd4 O4C 88.3(3) . . yes
C23C Pd4 Pd3 101.9(2) . . yes
N2C Pd4 Pd3 100.47(19) . . yes
O2C Pd4 Pd3 80.6(2) . . yes
O4C Pd4 Pd3 79.6(2) . . yes
C27C O3C Pd3 121.3(7) . . ?
C27C O4C Pd4 123.2(8) . . ?
C25C O1C Pd3 122.4(8) . . ?
C25C O2C Pd4 124.7(7) . . ?
C1C N1C C5C 120.0 . . ?
C1C N1C Pd3 123.8(6) . . ?
C5C N1C Pd3 116.1(6) . . ?
C2C C1C N1C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C6C C5C C4C 128.2(8) . . ?
C6C C5C N1C 111.6(8) . . ?
C4C C5C N1C 120.0 . . ?
C5C C6C C7C 123.2(8) . . ?
C5C C6C C11C 116.7(8) . . ?
C7C C6C C11C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C8C C9C C12C 122.9(12) . . ?
C10C C9C C12C 116.8(12) . . ?
C11C C10C C9C 120.0 . . ?
C10C C11C C6C 120.0 . . ?
C10C C11C Pd3 124.7(6) . . ?
C6C C11C Pd3 115.0(6) . . ?
C13C N2C C17C 120.0 . . ?
C13C N2C Pd4 125.2(5) . . ?
C17C N2C Pd4 114.7(5) . . ?
C14C C13C N2C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C16C C17C N2C 120.0 . . ?
C16C C17C C18C 127.5(7) . . ?
N2C C17C C18C 112.5(7) . . ?
C19C C18C C23C 120.0 . . ?
C19C C18C C17C 123.6(7) . . ?
C23C C18C C17C 116.3(7) . . ?
C18C C19C C20C 120.0 . . ?
C21C C20C C19C 120.0 . . ?
C24C C21C C20C 118.5(11) . . ?
C24C C21C C22C 121.4(11) . . ?
C20C C21C C22C 120.0 . . ?
C23C C22C C21C 120.0 . . ?
C22C C23C C18C 120.0 . . ?
C22C C23C Pd4 124.8(5) . . ?
C18C C23C Pd4 115.1(5) . . ?
O4C C27C O3C 132.3(11) . . ?
O4C C27C C28C 115.2(11) . . ?
O3C C27C C28C 112.5(10) . . ?
F5C C28C F6C 106.6(8) . . ?
F5C C28C F4C 109.8(8) . . ?
F6C C28C F4C 106.7(5) . . ?
F5C C28C C27C 112.1(7) . . ?
F6C C28C C27C 111.9(8) . . ?
F4C C28C C27C 109.6(7) . . ?
O1C C25C O2C 129.6(11) . . ?
O1C C25C C26C 115.4(11) . . ?
O2C C25C C26C 115.0(10) . . ?
F3C C26C F2C 103.4(8) . . ?
F3C C26C F1C 105.5(8) . . ?
F2C C26C F1C 107.2(8) . . ?
F3C C26C C25C 115.5(8) . . ?
F2C C26C C25C 113.8(8) . . ?
F1C C26C C25C 110.7(7) . . ?
C23F Pd5 C23E 68.2(8) . . yes
C23F Pd5 N2F 81.6(8) . . yes
C23E Pd5 N2F 13.6(9) . . yes
C23F Pd5 O2E 170.5(6) . . yes
C23E Pd5 O2E 102.7(7) . . yes
N2F Pd5 O2E 89.2(6) . . yes
C23F Pd5 O4E 99.7(6) . . yes
C23E Pd5 O4E 167.5(7) . . yes
N2F Pd5 O4E 178.0(6) . . yes
O2E Pd5 O4E 89.5(3) . . yes
C23F Pd5 N2E 11.0(8) . . yes
C23E Pd5 N2E 79.0(8) . . yes
N2F Pd5 N2E 92.5(7) . . yes
O2E Pd5 N2E 178.0(6) . . yes
O4E Pd5 N2E 88.8(6) . . yes
C23F Pd5 Pd6 96.7(6) . . yes
C23E Pd5 Pd6 103.4(9) . . yes
N2F Pd5 Pd6 100.7(6) . . yes
O2E Pd5 Pd6 82.6(2) . . yes
O4E Pd5 Pd6 80.6(2) . . yes
N2E Pd5 Pd6 96.2(7) . . yes
C11E Pd6 N1E 80.3(4) . . yes
C11E Pd6 O1E 97.5(4) . . yes
N1E Pd6 O1E 176.8(3) . . yes
C11E Pd6 O3E 173.6(4) . . yes
N1E Pd6 O3E 93.5(3) . . yes
O1E Pd6 O3E 88.7(3) . . yes
C11E Pd6 Pd5 96.6(2) . . yes
N1E Pd6 Pd5 101.85(19) . . yes
O1E Pd6 Pd5 80.7(2) . . yes
O3E Pd6 Pd5 82.8(2) . . yes
C25E O2E Pd5 122.0(8) . . ?
C25E O1E Pd6 123.7(8) . . ?
C27E O4E Pd5 122.9(9) . . ?
C27E O3E Pd6 120.3(8) . . ?
C1E N1E C5E 120.0 . . ?
C1E N1E Pd6 124.3(5) . . ?
C5E N1E Pd6 115.5(5) . . ?
N1E C1E C2E 120.0 . . ?
C3E C2E C1E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E N1E 120.0 . . ?
C4E C5E C6E 129.7(7) . . ?
N1E C5E C6E 110.3(7) . . ?
C7E C6E C11E 120.0 . . ?
C7E C6E C5E 123.0(7) . . ?
C11E C6E C5E 117.0(7) . . ?
C8E C7E C6E 120.0 . . ?
C7E C8E C9E 120.0 . . ?
C10E C9E C8E 120.0 . . ?
C10E C9E C12E 122.0(10) . . ?
C8E C9E C12E 118.0(10) . . ?
C9E C10E C11E 120.0 . . ?
C10E C11E C6E 120.0 . . ?
C10E C11E Pd6 123.4(6) . . ?
C6E C11E Pd6 116.4(6) . . ?
C13E N2E C17E 120.0 . . ?
C13E N2E Pd5 128.1(10) . . ?
C17E N2E Pd5 110.7(10) . . ?
C14E C13E N2E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C17E C16E C15E 120.0 . . ?
C16E C17E N2E 120.0 . . ?
C16E C17E C18E 126.4(15) . . ?
N2E C17E C18E 113.6(15) . . ?
C19E C18E C23E 120.0 . . ?
C19E C18E C17E 122.7(15) . . ?
C23E C18E C17E 117.2(15) . . ?
C18E C19E C20E 120.0 . . ?
C19E C20E C21E 120.0 . . ?
C22E C21E C20E 120.0 . . ?
C22E C21E C24E 119.5(15) . . ?
C20E C21E C24E 120.4(15) . . ?
C23E C22E C21E 120.0 . . ?
C22E C23E C18E 120.0 . . ?
C22E C23E Pd5 122.1(11) . . ?
C18E C23E Pd5 117.6(11) . . ?
C13F N2F C17F 120.0 . . ?
C13F N2F Pd5 126.9(10) . . ?
C17F N2F Pd5 112.8(10) . . ?
C14F C13F N2F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C16F C15F C14F 120.0 . . ?
C15F C16F C17F 120.0 . . ?
C16F C17F N2F 120.0 . . ?
C16F C17F C18F 128.7(15) . . ?
N2F C17F C18F 111.1(15) . . ?
C19F C18F C23F 120.0 . . ?
C19F C18F C17F 122.7(14) . . ?
C23F C18F C17F 117.3(14) . . ?
C18F C19F C20F 120.0 . . ?
C21F C20F C19F 120.0 . . ?
C22F C21F C20F 120.0 . . ?
C22F C21F C24F 117.6(19) . . ?
C20F C21F C24F 122.4(19) . . ?
C21F C22F C23F 120.0 . . ?
C22F C23F C18F 120.0 . . ?
C22F C23F Pd5 123.7(10) . . ?
C18F C23F Pd5 116.3(10) . . ?
O2E C25E O1E 130.5(12) . . ?
O2E C25E C26E 114.4(11) . . ?
O1E C25E C26E 115.0(11) . . ?
F2E C26E F1E 106.7(7) . . ?
F2E C26E F3E 108.2(8) . . ?
F1E C26E F3E 108.9(8) . . ?
F2E C26E C25E 111.3(8) . . ?
F1E C26E C25E 109.2(7) . . ?
F3E C26E C25E 112.4(8) . . ?
O3E C27E O4E 132.6(13) . . ?
O3E C27E C28E 115.3(11) . . ?
O4E C27E C28E 111.8(12) . . ?
F6E C28E F4E 102.2(9) . . ?
F6E C28E F5E 104.1(8) . . ?
F4E C28E F5E 107.8(9) . . ?
F6E C28E C27E 112.2(9) . . ?
F4E C28E C27E 114.8(10) . . ?
F5E C28E C27E 114.5(9) . . ?
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 C11A 1.946(5) . yes
Pd1 N1A 1.982(6) . yes
Pd1 O3A 2.062(9) . yes
Pd1 O1A 2.172(8) . yes
Pd1 Pd2 2.8589(12) . yes
Pd2 C23A 1.715(16) . yes
Pd2 C23B 1.792(9) . yes
Pd2 O4A 2.088(11) . yes
Pd2 O2A 2.117(10) . yes
Pd2 N2AB 2.195(10) . yes
Pd2 N2A 2.334(17) . yes
Pd2 C22A 2.56(2) . yes
F6A C28A 1.3091(9) . ?
F4A C28A 1.3091(9) . ?
F5A C28A 1.3091(9) . ?
F1A C26A 1.3091(9) . ?
F3A C26A 1.3091(9) . ?
F2A C26A 1.3091(9) . ?
O1A C25A 1.286(16) . ?
O2A C25A 1.178(16) . ?
O3A C27A 1.227(14) . ?
O4A C27A 1.257(14) . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.417(7) . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A C12A 1.503(13) . ?
C10A C11A 1.3900 . ?
N2A C13A 1.3900 . ?
N2A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.44(2) . ?
C18A C19A 1.3900 . ?
C18A C23A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C24A 1.39(4) . ?
C22A C23A 1.3900 . ?
N2AB C13B 1.3900 . ?
N2AB C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.419(13) . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C24B 1.42(2) . ?
C22B C23B 1.3900 . ?
C27A C28A 1.504(17) . ?
C25A C26A 1.513(18) . ?
Pd3 C11C 1.925(7) . yes
Pd3 N1C 1.974(6) . yes
Pd3 O3C 2.081(7) . yes
Pd3 O1C 2.120(7) . yes
Pd3 Pd4 2.8801(12) . yes
Pd4 C23C 1.923(6) . yes
Pd4 N2C 1.999(6) . yes
Pd4 O2C 2.106(8) . yes
Pd4 O4C 2.157(7) . yes
F4C C28C 1.3091(9) . ?
F6C C28C 1.3091(9) . ?
F5C C28C 1.3091(9) . ?
F2C C26C 1.3091(9) . ?
F1C C26C 1.3091(9) . ?
F3C C26C 1.3091(9) . ?
O3C C27C 1.254(13) . ?
O4C C27C 1.210(12) . ?
O1C C25C 1.234(12) . ?
O2C C25C 1.264(13) . ?
N1C C1C 1.3900 . ?
N1C C5C 1.3900 . ?
C1C C2C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.359(10) . ?
C6C C7C 1.3900 . ?
C6C C11C 1.3900 . ?
C7C C8C 1.3900 . ?
C8C C9C 1.3900 . ?
C9C C10C 1.3900 . ?
C9C C12C 1.60(3) . ?
C10C C11C 1.3900 . ?
N2C C13C 1.3900 . ?
N2C C17C 1.3900 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C15C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C17C C18C 1.403(9) . ?
C18C C19C 1.3900 . ?
C18C C23C 1.3900 . ?
C19C C20C 1.3900 . ?
C20C C21C 1.3900 . ?
C21C C24C 1.34(2) . ?
C21C C22C 1.3900 . ?
C22C C23C 1.3900 . ?
C27C C28C 1.561(13) . ?
C25C C26C 1.484(13) . ?
Pd5 C23F 1.843(12) . yes
Pd5 C23E 1.897(15) . yes
Pd5 N2F 2.037(13) . yes
Pd5 O2E 2.088(8) . yes
Pd5 O4E 2.132(8) . yes
Pd5 N2E 2.159(16) . yes
Pd5 Pd6 2.8546(13) . yes
Pd6 C11E 1.894(6) . yes
Pd6 N1E 2.027(6) . yes
Pd6 O1E 2.096(8) . yes
Pd6 O3E 2.145(9) . yes
F1E C26E 1.3091(9) . ?
F3E C26E 1.3091(9) . ?
F2E C26E 1.3091(9) . ?
F6E C28E 1.3091(9) . ?
F4E C28E 1.3091(9) . ?
F5E C28E 1.3091(9) . ?
O2E C25E 1.232(13) . ?
O1E C25E 1.248(13) . ?
O4E C27E 1.246(13) . ?
O3E C27E 1.211(14) . ?
N1E C1E 1.3900 . ?
N1E C5E 1.3900 . ?
C1E C2E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.419(9) . ?
C6E C7E 1.3900 . ?
C6E C11E 1.3900 . ?
C7E C8E 1.3900 . ?
C8E C9E 1.3900 . ?
C9E C10E 1.3900 . ?
C9E C12E 1.428(15) . ?
C10E C11E 1.3900 . ?
N2E C13E 1.3900 . ?
N2E C17E 1.3900 . ?
C13E C14E 1.3900 . ?
C14E C15E 1.3900 . ?
C15E C16E 1.3900 . ?
C16E C17E 1.3900 . ?
C17E C18E 1.40(2) . ?
C18E C19E 1.3900 . ?
C18E C23E 1.3900 . ?
C19E C20E 1.3900 . ?
C20E C21E 1.3900 . ?
C21E C22E 1.3900 . ?
C21E C24E 1.67(3) . ?
C22E C23E 1.3900 . ?
N2F C13F 1.3900 . ?
N2F C17F 1.3900 . ?
C13F C14F 1.3900 . ?
C14F C15F 1.3900 . ?
C15F C16F 1.3900 . ?
C16F C17F 1.3900 . ?
C17F C18F 1.396(18) . ?
C18F C19F 1.3900 . ?
C18F C23F 1.3900 . ?
C19F C20F 1.3900 . ?
C20F C21F 1.3900 . ?
C21F C22F 1.3900 . ?
C21F C24F 1.40(4) . ?
C22F C23F 1.3900 . ?
C25E C26E 1.552(14) . ?
C27E C28E 1.524(15) . ?
