#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314369.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_4314369
loop_
_publ_author_name
'Marcin Stępień'
'Lechosław Latos-Grażyński'
_publ_section_title
;
 Core-Modified Porphyrin Incorporating a Phenolate Donor. Characterization
 of Pd(II), Ni(II), Zn(II), Cd(II), and Fe(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6183
_journal_page_last               6193
_journal_paper_doi               10.1021/ic0345121
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C50 H29 Cl6 D2 F3 N3 O3 Pd'
_chemical_formula_weight         1097.88
_chemical_name_systematic
;
Palladium 6,11,16,21-tetraphenyl-22-hydroxybenziporphyrin
trifluoroacetic acid adduct chloroform-d disolvate
;
_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                 100.337(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9805(9)
_cell_length_b                   13.8084(7)
_cell_length_c                   22.1604(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_volume                     4509.6(4)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ο 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29726
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'XPREP Ver. 5.1/NT (Bruker Analytical X-ray Systems, 1997)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10560
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.913
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+1.6742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                8664
_reflns_number_total             10560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345121_2.cif
_cod_data_source_block           ms024a
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+1.6742P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+1.6742P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C50 H29 D2 Cl6 F3 N3 O3 Pd'
_cod_database_code               4314369
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.080931(11) 0.140401(12) 0.937087(8) 0.01303(6) Uani 0.9934(7) d P . .
Pd2 Pd -0.2423(13) 0.1405(14) 1.1883(9) 0.000(6) Uiso 0.0066(7) d P A 7
C01 C 0.26191(14) 0.07389(16) 0.87783(10) 0.0151(4) Uani 1 d . . .
C02 C 0.32576(15) -0.00163(17) 0.88423(11) 0.0184(5) Uani 1 d . . .
H02 H 0.3326 -0.0384 0.8502 0.022 Uiso 1 calc R . .
C03 C 0.37879(15) -0.02193(17) 0.94088(11) 0.0187(5) Uani 1 d . . .
H03 H 0.4206 -0.0723 0.9447 0.022 Uiso 1 calc R . .
C04 C 0.36947(14) 0.03257(17) 0.99163(11) 0.0165(4) Uani 1 d . . .
H04 H 0.4063 0.0194 1.0292 0.020 Uiso 1 calc R . .
C05 C 0.30513(14) 0.10781(16) 0.98759(10) 0.0148(4) Uani 1 d . . .
C06 C 0.29133(15) 0.15784(16) 1.04355(10) 0.0152(4) Uani 1 d . . .
C07 C 0.20992(15) 0.18489(16) 1.05894(10) 0.0156(4) Uani 1 d . . .
C08 C 0.20180(16) 0.22363(17) 1.11860(11) 0.0193(5) Uani 1 d . . .
H08 H 0.2493 0.2455 1.1484 0.023 Uiso 1 calc R . .
C09 C 0.11310(15) 0.22225(17) 1.12317(11) 0.0192(5) Uani 1 d . . .
H09 H 0.0887 0.2423 1.1568 0.023 Uiso 1 calc R . .
C10 C 0.06295(15) 0.18388(16) 1.06629(10) 0.0162(4) Uani 1 d . . .
C11 C -0.03108(15) 0.16173(16) 1.05458(11) 0.0174(5) Uani 1 d . . .
C12 C -0.07644(15) 0.12059(16) 1.00109(11) 0.0166(5) Uani 1 d . . .
C13 C -0.17169(15) 0.09121(17) 0.98937(11) 0.0196(5) Uani 1 d . . .
H13 H -0.2103 0.0905 1.0179 0.024 Uiso 1 calc R . .
C14 C -0.19359(15) 0.06553(17) 0.93030(11) 0.0186(5) Uani 1 d . . .
H14 H -0.2499 0.0433 0.9105 0.022 Uiso 1 calc R . .
C15 C -0.11360(15) 0.07857(16) 0.90261(11) 0.0165(4) Uani 1 d . . .
C16 C -0.11061(15) 0.07402(16) 0.84035(11) 0.0164(4) Uani 1 d . . .
C17 C -0.03198(14) 0.09338(16) 0.81521(10) 0.0150(4) Uani 1 d . . .
C18 C -0.02885(16) 0.09652(17) 0.75024(11) 0.0188(5) Uani 1 d . . .
H18 H -0.0782 0.0912 0.7183 0.023 Uiso 1 calc R . .
C19 C 0.05822(15) 0.10843(17) 0.74465(11) 0.0184(5) Uani 1 d . . .
H19 H 0.0795 0.1156 0.7080 0.022 Uiso 1 calc R . .
C20 C 0.11360(15) 0.10828(16) 0.80568(10) 0.0153(4) Uani 1 d . . .
C21 C 0.20564(15) 0.09291(16) 0.81729(10) 0.0154(4) Uani 1 d . . .
C22 C 0.25348(14) 0.12891(15) 0.92954(10) 0.0141(4) Uani 1 d . . .
O22 O 0.19534(10) 0.20477(11) 0.92189(7) 0.0150(3) Uani 1 d . . .
N23 N 0.12040(12) 0.16773(14) 1.02638(9) 0.0155(4) Uani 1 d . . .
N24 N -0.04252(12) 0.10586(14) 0.94790(9) 0.0154(4) Uani 1 d . . .
N25 N 0.05267(12) 0.10685(14) 0.84813(9) 0.0151(4) Uani 1 d . . .
C26 C 0.37681(15) 0.17008(17) 1.09038(11) 0.0168(4) Uani 1 d . . .
C27 C 0.44627(15) 0.22966(17) 1.07657(11) 0.0188(5) Uani 1 d . . .
H27 H 0.4378 0.2635 1.0397 0.023 Uiso 1 calc R . .
C28 C 0.52792(16) 0.23850(18) 1.11773(12) 0.0225(5) Uani 1 d . . .
H28 H 0.5726 0.2804 1.1091 0.027 Uiso 1 calc R . .
C29 C 0.54255(16) 0.18478(18) 1.17153(12) 0.0230(5) Uani 1 d . . .
H29 H 0.5976 0.1895 1.1985 0.028 Uiso 1 calc R . .
C30 C 0.47541(17) 0.12438(18) 1.18501(11) 0.0227(5) Uani 1 d . . .
H30 H 0.4857 0.0878 1.2208 0.027 Uiso 1 calc R . .
C31 C 0.39185(16) 0.11800(17) 1.14499(11) 0.0203(5) Uani 1 d . . .
H31 H 0.3462 0.0787 1.1550 0.024 Uiso 1 calc R . .
C32 C -0.08453(15) 0.18393(17) 1.10415(11) 0.0178(5) Uani 1 d . . .
C33 C -0.06471(17) 0.13858(18) 1.16067(12) 0.0231(5) Uani 1 d . . .
H33 H -0.0172 0.0944 1.1683 0.028 Uiso 1 calc R . .
C34 C -0.11513(19) 0.1584(2) 1.20610(13) 0.0298(6) Uani 1 d . . .
H34 H -0.1011 0.1279 1.2441 0.036 Uiso 1 calc R B 7
C35 C -0.18651(18) 0.2237(2) 1.19464(13) 0.0314(6) Uani 1 d . . .
H35 H -0.2209 0.2363 1.2248 0.038 Uiso 1 calc R . .
C36 C -0.20650(17) 0.2698(2) 1.13890(13) 0.0289(6) Uani 1 d . . .
H36 H -0.2541 0.3140 1.1316 0.035 Uiso 1 calc R C 7
C37 C -0.15576(16) 0.25075(18) 1.09327(12) 0.0226(5) Uani 1 d . . .
H37 H -0.1693 0.2824 1.0557 0.027 Uiso 1 calc R . .
C38 C -0.19560(16) 0.04710(18) 0.79615(11) 0.0206(5) Uani 1 d . . .
C39 C -0.27360(16) 0.1040(2) 0.79007(13) 0.0280(6) Uani 1 d . . .
H39 H -0.2748 0.1584 0.8147 0.034 Uiso 1 calc R . .
C40 C -0.35037(18) 0.0789(3) 0.74669(15) 0.0406(8) Uani 1 d . . .
H40 H -0.4024 0.1168 0.7428 0.049 Uiso 1 calc R . .
C41 C -0.3494(2) -0.0016(3) 0.70976(14) 0.0429(8) Uani 1 d . . .
H41 H -0.4003 -0.0173 0.6808 0.051 Uiso 1 calc R . .
C42 C -0.2729(2) -0.0585(2) 0.71599(13) 0.0373(7) Uani 1 d . . .
H42 H -0.2723 -0.1131 0.6915 0.045 Uiso 1 calc R . .
C43 C -0.19633(18) -0.0344(2) 0.75894(11) 0.0262(5) Uani 1 d . . .
H43 H -0.1449 -0.0732 0.7628 0.031 Uiso 1 calc R . .
C44 C 0.25701(15) 0.08795(16) 0.76556(10) 0.0166(4) Uani 1 d . . .
C45 C 0.33395(15) 0.14685(17) 0.76912(11) 0.0183(5) Uani 1 d . . .
H45 H 0.3495 0.1889 0.8021 0.022 Uiso 1 calc R . .
C46 C 0.38737(16) 0.14301(17) 0.72381(11) 0.0211(5) Uani 1 d . . .
H46 H 0.4377 0.1832 0.7263 0.025 Uiso 1 calc R . .
C47 C 0.36577(17) 0.07973(19) 0.67527(11) 0.0250(5) Uani 1 d . . .
H47 H 0.4019 0.0768 0.6453 0.030 Uiso 1 calc R . .
C48 C 0.29015(18) 0.0205(2) 0.67105(12) 0.0275(6) Uani 1 d . . .
H48 H 0.2755 -0.0220 0.6382 0.033 Uiso 1 calc R . .
C49 C 0.23603(16) 0.02455(18) 0.71618(11) 0.0229(5) Uani 1 d . . .
H49 H 0.1855 -0.0155 0.7132 0.027 Uiso 1 calc R . .
O1A O 0.23735(12) 0.36472(13) 0.96489(9) 0.0253(4) Uani 1 d . . .
H1A H 0.2230(19) 0.302(2) 0.9502(13) 0.030 Uiso 1 d . . .
O2A O 0.36772(12) 0.34982(13) 0.92929(10) 0.0315(4) Uani 1 d . . .
C1A C 0.3368(2) 0.49760(19) 0.97665(13) 0.0324(6) Uani 1 d . . .
C2A C 0.31402(16) 0.39369(18) 0.95336(11) 0.0216(5) Uani 1 d . . .
F1A F 0.4022(13) 0.5338(15) 0.9482(7) 0.063(4) Uani 0.45(4) d PD D 1
F2A F 0.3662(11) 0.5021(17) 1.0336(6) 0.052(3) Uani 0.45(4) d PD D 1
F3A F 0.2671(10) 0.5528(9) 0.9605(9) 0.074(4) Uani 0.45(4) d PD D 1
F1B F 0.3786(12) 0.5480(12) 0.9427(5) 0.064(3) Uani 0.55(4) d PD D 2
F2B F 0.3886(14) 0.4928(15) 1.0322(5) 0.061(4) Uani 0.55(4) d PD D 2
F3B F 0.2642(7) 0.5493(9) 0.9858(12) 0.084(4) Uani 0.55(4) d PD D 2
Cl1A Cl -0.04712(12) 0.62188(15) 1.14727(6) 0.0589(4) Uani 0.934(6) d P E 5
Cl2A Cl 0.0069(2) 0.45934(8) 1.08039(5) 0.0694(7) Uani 0.934(6) d P E 5
Cl3A Cl 0.09612(10) 0.64440(11) 1.07868(11) 0.0682(5) Uani 0.934(6) d P E 5
Cl1B Cl -0.0668(12) 0.5821(17) 1.1415(9) 0.049(5) Uiso 0.066(6) d P E 6
Cl2B Cl 0.0562(12) 0.4708(12) 1.0787(7) 0.038(4) Uiso 0.066(6) d P E 6
Cl3B Cl 0.1141(15) 0.6673(17) 1.1064(12) 0.063(6) Uiso 0.066(6) d P E 6
C1C C -0.0061(2) 0.5859(3) 1.08193(15) 0.0489(9) Uani 1 d . . .
H1C H -0.0505 0.6050 1.0458 0.059 Uiso 1 calc R F 5
Cl5 Cl 0.56542(9) 0.32048(7) 0.84505(5) 0.0696(3) Uani 1 d . . .
Cl4A Cl 0.53970(8) 0.12227(8) 0.87462(5) 0.0315(4) Uani 0.670(3) d P G 3
Cl6A Cl 0.62289(13) 0.24930(9) 0.97205(5) 0.0376(4) Uani 0.670(3) d P G 3
C2CA C 0.5430(4) 0.2416(5) 0.9025(3) 0.0274(12) Uani 0.670(3) d P G 3
H2CA H 0.4829 0.2575 0.9115 0.033 Uiso 0.670(3) calc PR G 3
Cl4B Cl 0.50286(17) 0.15489(19) 0.90655(16) 0.0473(11) Uani 0.330(3) d P G 4
Cl6B Cl 0.6649(2) 0.2610(2) 0.9500(2) 0.0606(13) Uani 0.330(3) d P G 4
C2CB C 0.5545(10) 0.2680(9) 0.9112(7) 0.028(4) Uiso 0.330(3) d P G 4
H2CB H 0.5207 0.3117 0.9337 0.033 Uiso 0.330(3) calc PR G 4
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'
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'
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
N24 Pd1 N25 91.53(8) . . ?
N24 Pd1 N23 92.46(8) . . ?
N25 Pd1 N23 174.61(7) . . ?
N24 Pd1 O22 167.40(7) . . ?
N25 Pd1 O22 88.47(7) . . ?
N23 Pd1 O22 88.44(7) . . ?
N24 Pd1 C22 162.15(7) . . ?
N25 Pd1 C22 87.70(7) . . ?
N23 Pd1 C22 87.40(7) . . ?
O22 Pd1 C22 30.44(6) . . ?
C34 Pd2 C36 70.9(6) . . ?
C22 C01 C02 118.7(2) . . ?
C22 C01 C21 121.8(2) . . ?
C02 C01 C21 119.5(2) . . ?
C03 C02 C01 120.7(2) . . ?
C03 C02 H02 119.7 . . ?
C01 C02 H02 119.7 . . ?
C04 C03 C02 120.1(2) . . ?
C04 C03 H03 120.0 . . ?
C02 C03 H03 120.0 . . ?
C03 C04 C05 121.2(2) . . ?
C03 C04 H04 119.4 . . ?
C05 C04 H04 119.4 . . ?
C22 C05 C04 117.9(2) . . ?
C22 C05 C06 122.5(2) . . ?
C04 C05 C06 119.5(2) . . ?
C07 C06 C05 127.1(2) . . ?
C07 C06 C26 118.7(2) . . ?
C05 C06 C26 113.83(19) . . ?
C06 C07 N23 128.7(2) . . ?
C06 C07 C08 123.3(2) . . ?
N23 C07 C08 107.31(19) . . ?
C09 C08 C07 107.9(2) . . ?
C09 C08 H08 126.0 . . ?
C07 C08 H08 126.0 . . ?
C08 C09 C10 107.7(2) . . ?
C08 C09 H09 126.2 . . ?
C10 C09 H09 126.2 . . ?
N23 C10 C11 124.7(2) . . ?
N23 C10 C09 109.67(19) . . ?
C11 C10 C09 125.5(2) . . ?
C12 C11 C10 124.5(2) . . ?
C12 C11 C32 117.88(19) . . ?
C10 C11 C32 117.7(2) . . ?
C11 C12 N24 126.5(2) . . ?
C11 C12 C13 125.6(2) . . ?
N24 C12 C13 107.7(2) . . ?
C14 C13 C12 107.9(2) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
C13 C14 C15 107.7(2) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
N24 C15 C16 125.2(2) . . ?
N24 C15 C14 108.3(2) . . ?
C16 C15 C14 126.1(2) . . ?
C15 C16 C17 124.0(2) . . ?
C15 C16 C38 118.8(2) . . ?
C17 C16 C38 117.1(2) . . ?
N25 C17 C16 125.3(2) . . ?
N25 C17 C18 109.64(19) . . ?
C16 C17 C18 125.0(2) . . ?
C19 C18 C17 107.5(2) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
C18 C19 C20 108.4(2) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
C21 C20 N25 128.0(2) . . ?
C21 C20 C19 124.1(2) . . ?
N25 C20 C19 106.75(19) . . ?
C20 C21 C01 126.1(2) . . ?
C20 C21 C44 120.1(2) . . ?
C01 C21 C44 113.66(19) . . ?
O22 C22 C01 117.9(2) . . ?
O22 C22 C05 120.7(2) . . ?
C01 C22 C05 121.4(2) . . ?
O22 C22 Pd1 48.87(9) . . ?
C01 C22 Pd1 108.64(14) . . ?
C05 C22 Pd1 109.90(15) . . ?
C22 O22 Pd1 100.69(12) . . ?
C10 N23 C07 106.98(19) . . ?
C10 N23 Pd1 124.50(15) . . ?
C07 N23 Pd1 128.17(15) . . ?
C15 N24 C12 107.91(18) . . ?
C15 N24 Pd1 126.76(15) . . ?
C12 N24 Pd1 124.54(15) . . ?
C17 N25 C20 107.13(18) . . ?
C17 N25 Pd1 125.10(15) . . ?
C20 N25 Pd1 127.03(14) . . ?
C31 C26 C27 118.8(2) . . ?
C31 C26 C06 121.8(2) . . ?
C27 C26 C06 119.2(2) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.3(2) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 119.2(2) . . ?
C33 C32 C11 120.9(2) . . ?
C37 C32 C11 119.9(2) . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 Pd2 48.1(6) . . ?
C33 C34 Pd2 118.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
Pd2 C34 H34 100.7 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 Pd2 38.1(5) . . ?
C37 C36 Pd2 114.7(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
Pd2 C36 H36 111.7 . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C43 C38 C39 118.7(2) . . ?
C43 C38 C16 120.0(2) . . ?
C39 C38 C16 121.3(2) . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C49 C44 C45 118.5(2) . . ?
C49 C44 C21 123.9(2) . . ?
C45 C44 C21 117.5(2) . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 120.7(2) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C2A O1A H1A 112.1(18) . . ?
F2A C1A F1B 116.4(13) . . ?
F2A C1A F3A 111.6(10) . . ?
F1B C1A F3A 88.4(11) . . ?
F2A C1A F2B 15.9(13) . . ?
F1B C1A F2B 107.8(8) . . ?
F3A C1A F2B 126.4(9) . . ?
F2A C1A F3B 88.3(12) . . ?
F1B C1A F3B 107.2(7) . . ?
F3A C1A F3B 24.9(9) . . ?
F2B C1A F3B 103.9(7) . . ?
F2A C1A F1A 107.3(9) . . ?
F1B C1A F1A 17.3(13) . . ?
F3A C1A F1A 105.6(8) . . ?
F2B C1A F1A 95.7(12) . . ?
F3B C1A F1A 123.1(10) . . ?
F2A C1A C2A 113.4(11) . . ?
F1B C1A C2A 114.5(7) . . ?
F3A C1A C2A 109.8(7) . . ?
F2B C1A C2A 108.7(9) . . ?
F3B C1A C2A 114.1(5) . . ?
F1A C1A C2A 108.8(9) . . ?
O2A C2A O1A 128.6(2) . . ?
O2A C2A C1A 119.4(2) . . ?
O1A C2A C1A 112.0(2) . . ?
Cl1B C1C Cl1A 20.7(7) . . ?
Cl1B C1C Cl3A 129.0(7) . . ?
Cl1A C1C Cl3A 110.2(2) . . ?
Cl1B C1C Cl2A 93.5(8) . . ?
Cl1A C1C Cl2A 110.85(19) . . ?
Cl3A C1C Cl2A 111.0(2) . . ?
Cl1B C1C Cl2B 109.9(8) . . ?
Cl1A C1C Cl2B 122.1(5) . . ?
Cl3A C1C Cl2B 86.8(6) . . ?
Cl2A C1C Cl2B 24.2(5) . . ?
Cl1B C1C Cl3B 111.2(8) . . ?
Cl1A C1C Cl3B 92.7(6) . . ?
Cl3A C1C Cl3B 17.9(6) . . ?
Cl2A C1C Cl3B 116.2(6) . . ?
Cl2B C1C Cl3B 93.1(8) . . ?
Cl1B C1C H1C 105.0 . . ?
Cl1A C1C H1C 108.2 . . ?
Cl3A C1C H1C 108.2 . . ?
Cl2A C1C H1C 108.2 . . ?
Cl2B C1C H1C 118.2 . . ?
Cl3B C1C H1C 119.2 . . ?
C2CB Cl5 C2CA 14.3(5) . . ?
Cl5 C2CA Cl4A 108.9(3) . . ?
Cl5 C2CA Cl6A 114.0(4) . . ?
Cl4A C2CA Cl6A 109.4(3) . . ?
Cl5 C2CA H2CA 108.1 . . ?
Cl4A C2CA H2CA 108.1 . . ?
Cl6A C2CA H2CA 108.1 . . ?
Cl5 C2CB Cl6B 103.1(8) . . ?
Cl5 C2CB Cl4B 116.8(8) . . ?
Cl6B C2CB Cl4B 110.9(8) . . ?
Cl5 C2CB H2CB 108.6 . . ?
Cl6B C2CB H2CB 108.6 . . ?
Cl4B C2CB H2CB 108.6 . . ?
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
Pd1 N24 1.9657(18) . ?
Pd1 N25 1.9950(19) . ?
Pd1 N23 1.9970(19) . ?
Pd1 O22 2.0119(15) . ?
Pd1 C22 2.625(2) . ?
Pd2 C34 1.891(19) . ?
Pd2 C36 2.209(19) . ?
C01 C22 1.399(3) . ?
C01 C02 1.405(3) . ?
C01 C21 1.474(3) . ?
C02 C03 1.388(3) . ?
C02 H02 0.9300 . ?
C03 C04 1.381(3) . ?
C03 H03 0.9300 . ?
C04 C05 1.409(3) . ?
C04 H04 0.9300 . ?
C05 C22 1.408(3) . ?
C05 C06 1.466(3) . ?
C06 C07 1.376(3) . ?
C06 C26 1.506(3) . ?
C07 N23 1.424(3) . ?
C07 C08 1.451(3) . ?
C08 C09 1.351(3) . ?
C08 H08 0.9300 . ?
C09 C10 1.447(3) . ?
C09 H09 0.9300 . ?
C10 N23 1.359(3) . ?
C10 C11 1.419(3) . ?
C11 C12 1.379(3) . ?
C11 C32 1.502(3) . ?
C12 N24 1.380(3) . ?
C12 C13 1.461(3) . ?
C13 C14 1.339(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.452(3) . ?
C14 H14 0.9300 . ?
C15 N24 1.378(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.416(3) . ?
C16 C38 1.507(3) . ?
C17 N25 1.358(3) . ?
C17 C18 1.450(3) . ?
C18 C19 1.342(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.454(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(3) . ?
C20 N25 1.424(3) . ?
C21 C44 1.493(3) . ?
C22 O22 1.353(3) . ?
C26 C31 1.391(3) . ?
C26 C27 1.403(3) . ?
C27 C28 1.394(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.384(3) . ?
C32 C37 1.399(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.394(4) . ?
C38 C39 1.394(3) . ?
C39 C40 1.403(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.392(3) . ?
C44 C45 1.401(3) . ?
C45 C46 1.393(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
O1A C2A 1.284(3) . ?
O1A H1A 0.94(3) . ?
O2A C2A 1.205(3) . ?
C1A F2A 1.261(14) . ?
C1A F1B 1.270(11) . ?
C1A F3A 1.290(11) . ?
C1A F2B 1.335(11) . ?
C1A F3B 1.345(9) . ?
C1A F1A 1.353(11) . ?
C1A C2A 1.542(4) . ?
Cl1A C1C 1.744(4) . ?
Cl2A C1C 1.759(4) . ?
Cl3A C1C 1.744(4) . ?
Cl1B C1C 1.732(19) . ?
Cl2B C1C 1.851(14) . ?
Cl3B C1C 2.11(2) . ?
C1C H1C 0.9800 . ?
Cl5 C2CB 1.670(15) . ?
Cl5 C2CA 1.753(6) . ?
Cl4A C2CA 1.758(7) . ?
Cl6A C2CA 1.776(6) . ?
C2CA H2CA 0.9800 . ?
Cl4B C2CB 1.738(12) . ?
Cl6B C2CB 1.723(15) . ?
C2CB H2CB 0.9800 . ?
