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#$Date: 2024-09-06 03:40:52 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716790.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_7716790
loop_
_publ_author_name
'Butrymowicz-Kubiak, A'
'Muzioł, T M'
'Kaczmarek-Kędziera, A'
'Jureddy, C. S.'
'Maćkosz, K'
'Utke, I.'
'Szymańska, I B'
_publ_section_title
;
 New palladium(II) β-ketoesterates for focused electron beam induced
 deposition: synthesis, structures, and characterization.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13662
_journal_page_last               13677
_journal_paper_doi               10.1039/d4dt01287a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '(Pd 2+), (C8 H13 O3 1-)2'
_chemical_formula_sum            'C16 H26 O6 Pd'
_chemical_formula_weight         420.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.9303(9)
_cell_angle_beta                 98.1743(9)
_cell_angle_gamma                100.3549(9)
_cell_formula_units_Z            4
_cell_length_a                   10.23141(11)
_cell_length_b                   12.95320(14)
_cell_length_c                   14.56071(17)
_cell_measurement_reflns_used    53392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.3340
_cell_measurement_theta_min      3.0620
_cell_volume                     1875.53(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'WinGX v1.80.03 (Farrugia, 1999)'
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Olex2 1.3.0 (Dolomanov, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            68027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.072
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.207
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       yellow
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+1.0889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7453
_reflns_number_total             7650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01287a3.cif
_cod_data_source_block           nab12_autoshape
_cod_depositor_comments
'Adding full bibliography for 7716790--7716792.cif.'
_cod_database_code               7716790
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.791
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45895(2) 0.79580(2) 0.87613(2) 0.01435(4) Uani 1 1 d . . . . .
C1 C 0.18297(17) 0.59782(13) 1.01399(11) 0.0216(3) Uani 1 1 d . . . . .
H1A H 0.192214 0.532669 0.981422 0.032 Uiso 1 1 calc R U . . .
H1B H 0.087678 0.597765 1.016213 0.032 Uiso 1 1 calc R U . . .
H1C H 0.231762 0.602616 1.077435 0.032 Uiso 1 1 calc R U . . .
C2 C 0.24022(15) 0.69063(12) 0.96311(10) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.35480(11) 0.68362(8) 0.93867(8) 0.0196(2) Uani 1 1 d . . . . .
C3 C 0.17094(16) 0.77228(13) 0.94918(11) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.085369 0.764531 0.969030 0.023 Uiso 1 1 calc R U . . .
C4 C 0.21690(15) 0.86635(12) 0.90784(10) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.16902(16) 1.04157(12) 0.87119(12) 0.0201(3) Uani 1 1 d . . . . .
O5 O 0.13539(11) 0.93584(9) 0.90758(8) 0.0208(2) Uani 1 1 d . . . . .
O6 O 0.32309(11) 0.88900(8) 0.87239(8) 0.0190(2) Uani 1 1 d . . . . .
C6 C 0.05649(19) 1.09345(15) 0.89794(14) 0.0300(4) Uani 1 1 d . . . . .
H6A H -0.030565 1.050919 0.871004 0.045 Uiso 1 1 calc R U . . .
H6B H 0.064564 1.163888 0.874255 0.045 Uiso 1 1 calc R U . . .
H6C H 0.063014 1.098955 0.965796 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1609(2) 1.02957(14) 0.76639(12) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.230228 0.991447 0.751054 0.043 Uiso 1 1 calc R U . . .
H7B H 0.175184 1.099257 0.741238 0.043 Uiso 1 1 calc R U . . .
H7C H 0.072034 0.990246 0.739197 0.043 Uiso 1 1 calc R U . . .
C8 C 0.30416(18) 1.10059(13) 0.92019(13) 0.0277(4) Uani 1 1 d . . . . .
H8A H 0.308790 1.094518 0.987432 0.042 Uiso 1 1 calc R U . . .
H8B H 0.314567 1.174887 0.906366 0.042 Uiso 1 1 calc R U . . .
H8C H 0.376313 1.070428 0.898377 0.042 Uiso 1 1 calc R U . . .
C11 C 0.79625(17) 0.65123(13) 0.86669(13) 0.0254(4) Uani 1 1 d . . . . .
H11A H 0.821810 0.645834 0.933577 0.038 Uiso 1 1 calc R U . . .
H11B H 0.877212 0.673038 0.838155 0.038 Uiso 1 1 calc R U . . .
H11C H 0.748082 0.582698 0.838453 0.038 Uiso 1 1 calc R U . . .
C12 C 0.70662(16) 0.73125(12) 0.85118(11) 0.0178(3) Uani 1 1 d . . . . .
O12 O 0.59353(11) 0.70449(8) 0.88076(8) 0.0196(2) Uani 1 1 d . . . . .
C13 C 0.75112(16) 0.82277(13) 0.80921(12) 0.0197(3) Uani 1 1 d . . . . .
H13 H 0.838054 0.831518 0.791399 0.024 Uiso 1 1 calc R U . . .
C14 C 0.67746(15) 0.90415(12) 0.79078(10) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.68639(16) 1.07907(12) 0.72547(11) 0.0190(3) Uani 1 1 d . . . . .
O15 O 0.73992(11) 0.98145(8) 0.74575(8) 0.0184(2) Uani 1 1 d . . . . .
O16 O 0.56370(11) 0.90950(8) 0.81224(8) 0.0183(2) Uani 1 1 d . . . . .
C16 C 0.55110(18) 1.05499(14) 0.66314(13) 0.0262(4) Uani 1 1 d . . . . .
H16A H 0.556845 1.009179 0.609484 0.039 Uiso 1 1 calc R U . . .
H16B H 0.526331 1.120707 0.641582 0.039 Uiso 1 1 calc R U . . .
H16C H 0.482810 1.019535 0.698139 0.039 Uiso 1 1 calc R U . . .
C17 C 0.79271(18) 1.13784(13) 0.67380(13) 0.0274(4) Uani 1 1 d . . . . .
H17A H 0.879949 1.150810 0.714147 0.041 Uiso 1 1 calc R U . . .
H17B H 0.768645 1.205080 0.656025 0.041 Uiso 1 1 calc R U . . .
H17C H 0.798201 1.095579 0.617855 0.041 Uiso 1 1 calc R U . . .
C18 C 0.68134(19) 1.13886(13) 0.81606(13) 0.0259(4) Uani 1 1 d . . . . .
H18A H 0.613498 1.098630 0.848740 0.039 Uiso 1 1 calc R U . . .
H18B H 0.657784 1.207456 0.802750 0.039 Uiso 1 1 calc R U . . .
H18C H 0.769471 1.149069 0.855124 0.039 Uiso 1 1 calc R U . . .
Pd2 Pd 0.61661(2) 0.38382(2) 0.67518(2) 0.01575(4) Uani 1 1 d . . . . .
C21 C 0.40511(17) 0.41105(13) 0.90138(11) 0.0225(3) Uani 1 1 d . . . . .
H21A H 0.466169 0.382978 0.947963 0.034 Uiso 1 1 calc R U . . .
H21B H 0.311890 0.382058 0.908085 0.034 Uiso 1 1 calc R U . . .
H21C H 0.420997 0.487847 0.910448 0.034 Uiso 1 1 calc R U . . .
C22 C 0.43002(16) 0.38081(12) 0.80585(11) 0.0180(3) Uani 1 1 d . . . . .
O22 O 0.55393(11) 0.40863(9) 0.79386(8) 0.0209(2) Uani 1 1 d . . . . .
C23 C 0.32505(16) 0.32922(12) 0.74078(11) 0.0187(3) Uani 1 1 d . . . . .
H23 H 0.241054 0.306808 0.761395 0.022 Uiso 1 1 calc R U . . .
C24 C 0.33210(16) 0.30703(12) 0.64630(11) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.19738(17) 0.22486(14) 0.49868(12) 0.0239(3) Uani 1 1 d . . . . .
O25 O 0.21481(11) 0.25796(9) 0.59879(8) 0.0219(2) Uani 1 1 d . . . . .
O26 O 0.43284(11) 0.32959(9) 0.60496(8) 0.0205(2) Uani 1 1 d . . . . .
C26 C 0.05321(18) 0.16447(15) 0.48292(14) 0.0304(4) Uani 1 1 d . . . . .
H26A H 0.045487 0.105274 0.523227 0.046 Uiso 1 1 calc R U . . .
H26B H 0.028549 0.137926 0.417773 0.046 Uiso 1 1 calc R U . . .
H26C H -0.007234 0.211330 0.497607 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2135(2) 0.32115(16) 0.44210(13) 0.0319(4) Uani 1 1 d . . . . .
H27A H 0.152041 0.366684 0.457822 0.048 Uiso 1 1 calc R U . . .
H27B H 0.192500 0.299333 0.375743 0.048 Uiso 1 1 calc R U . . .
H27C H 0.306279 0.359710 0.456153 0.048 Uiso 1 1 calc R U . . .
C28 C 0.29284(19) 0.15104(16) 0.48131(14) 0.0332(4) Uani 1 1 d . . . . .
H28A H 0.385444 0.190332 0.491402 0.050 Uiso 1 1 calc R U . . .
H28B H 0.270057 0.120937 0.417137 0.050 Uiso 1 1 calc R U . . .
H28C H 0.284409 0.094364 0.524235 0.050 Uiso 1 1 calc R U . . .
C31 C 1.02932(16) 0.44768(14) 0.78616(11) 0.0225(3) Uani 1 1 d . . . . .
H31A H 1.030119 0.512645 0.822899 0.034 Uiso 1 1 calc R U . . .
H31B H 1.110134 0.455367 0.756159 0.034 Uiso 1 1 calc R U . . .
H31C H 1.027728 0.389027 0.827036 0.034 Uiso 1 1 calc R U . . .
C32 C 0.90630(16) 0.42614(12) 0.71296(11) 0.0180(3) Uani 1 1 d . . . . .
O32 O 0.79690(11) 0.42654(9) 0.74775(8) 0.0204(2) Uani 1 1 d . . . . .
C33 C 0.91789(16) 0.40632(12) 0.62151(11) 0.0191(3) Uani 1 1 d . . . . .
H33 H 1.005927 0.412870 0.605873 0.023 Uiso 1 1 calc R U . . .
C34 C 0.80801(16) 0.37676(11) 0.54862(11) 0.0174(3) Uani 1 1 d . . . . .
C35 C 0.74690(17) 0.32087(13) 0.38168(11) 0.0204(3) Uani 1 1 d . . . . .
O35 O 0.84513(11) 0.35983(9) 0.46638(8) 0.0200(2) Uani 1 1 d . . . . .
O36 O 0.68451(11) 0.36340(9) 0.55511(8) 0.0194(2) Uani 1 1 d . . . . .
C36 C 0.6600(2) 0.40223(15) 0.35523(13) 0.0303(4) Uani 1 1 d . . . . .
H36A H 0.600896 0.407171 0.401959 0.045 Uiso 1 1 calc R U . . .
H36B H 0.605373 0.381113 0.294358 0.045 Uiso 1 1 calc R U . . .
H36C H 0.717693 0.470802 0.352334 0.045 Uiso 1 1 calc R U . . .
C37 C 0.66544(18) 0.21403(14) 0.39598(12) 0.0263(4) Uani 1 1 d . . . . .
H37A H 0.726359 0.167202 0.419188 0.039 Uiso 1 1 calc R U . . .
H37B H 0.612285 0.183908 0.336708 0.039 Uiso 1 1 calc R U . . .
H37C H 0.605138 0.222051 0.441262 0.039 Uiso 1 1 calc R U . . .
C38 C 0.83971(18) 0.31020(14) 0.31033(11) 0.0245(3) Uani 1 1 d . . . . .
H38A H 0.906604 0.375074 0.312706 0.037 Uiso 1 1 calc R U . . .
H38B H 0.786805 0.297623 0.248062 0.037 Uiso 1 1 calc R U . . .
H38C H 0.885457 0.251022 0.324303 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
O12 Pd1 O2 85.30(5) . . ?
O12 Pd1 O6 179.55(5) . . ?
O2 Pd1 O6 94.70(4) . . ?
O12 Pd1 O16 94.88(4) . . ?
O2 Pd1 O16 179.71(5) . . ?
O6 Pd1 O16 85.11(4) . . ?
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 . . ?
O2 C2 C3 127.31(14) . . ?
O2 C2 C1 113.12(13) . . ?
C3 C2 C1 119.56(14) . . ?
C2 O2 Pd1 122.69(10) . . ?
C2 C3 C4 125.31(15) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
O6 C4 O5 119.11(14) . . ?
O6 C4 C3 127.02(14) . . ?
O5 C4 C3 113.87(14) . . ?
O5 C5 C7 108.98(13) . . ?
O5 C5 C8 110.96(13) . . ?
C7 C5 C8 113.54(15) . . ?
O5 C5 C6 101.43(13) . . ?
C7 C5 C6 111.16(15) . . ?
C8 C5 C6 110.11(14) . . ?
C4 O5 C5 122.08(12) . . ?
C4 O6 Pd1 122.82(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C12 C13 127.29(14) . . ?
O12 C12 C11 113.27(14) . . ?
C13 C12 C11 119.44(15) . . ?
C12 O12 Pd1 122.83(10) . . ?
C12 C13 C14 125.20(15) . . ?
C12 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
O16 C14 O15 119.39(13) . . ?
O16 C14 C13 127.12(14) . . ?
O15 C14 C13 113.50(14) . . ?
O15 C15 C17 101.32(12) . . ?
O15 C15 C18 109.60(13) . . ?
C17 C15 C18 111.03(14) . . ?
O15 C15 C16 111.34(12) . . ?
C17 C15 C16 110.38(14) . . ?
C18 C15 C16 112.62(14) . . ?
C14 O15 C15 122.90(12) . . ?
C14 O16 Pd1 122.59(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O22 Pd2 O32 84.38(5) . . ?
O22 Pd2 O36 178.04(5) . . ?
O32 Pd2 O36 94.34(5) . . ?
O22 Pd2 O26 94.95(5) . . ?
O32 Pd2 O26 175.70(5) . . ?
O36 Pd2 O26 86.44(5) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O22 C22 C23 126.57(15) . . ?
O22 C22 C21 113.36(14) . . ?
C23 C22 C21 120.07(15) . . ?
C22 O22 Pd2 122.88(10) . . ?
C22 C23 C24 125.48(15) . . ?
C22 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
O26 C24 O25 119.65(14) . . ?
O26 C24 C23 127.53(15) . . ?
O25 C24 C23 112.82(14) . . ?
O25 C25 C27 109.56(14) . . ?
O25 C25 C26 101.27(14) . . ?
C27 C25 C26 111.76(15) . . ?
O25 C25 C28 110.59(13) . . ?
C27 C25 C28 113.21(16) . . ?
C26 C25 C28 109.81(15) . . ?
C24 O25 C25 122.89(13) . . ?
C24 O26 Pd2 121.38(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O32 C32 C33 127.30(15) . . ?
O32 C32 C31 112.27(13) . . ?
C33 C32 C31 120.41(14) . . ?
C32 O32 Pd2 123.17(10) . . ?
C32 C33 C34 124.82(15) . . ?
C32 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
O36 C34 O35 119.25(14) . . ?
O36 C34 C33 127.24(15) . . ?
O35 C34 C33 113.49(14) . . ?
O35 C35 C37 110.30(13) . . ?
O35 C35 C38 101.53(13) . . ?
C37 C35 C38 110.22(14) . . ?
O35 C35 C36 109.98(13) . . ?
C37 C35 C36 113.06(15) . . ?
C38 C35 C36 111.15(14) . . ?
C34 O35 C35 122.67(12) . . ?
C34 O36 Pd2 122.89(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O12 1.9657(11) . ?
Pd1 O2 1.9710(11) . ?
Pd1 O6 1.9947(11) . ?
Pd1 O16 1.9978(11) . ?
C1 C2 1.506(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.2900(19) . ?
C2 C3 1.380(2) . ?
C3 C4 1.411(2) . ?
C3 H3 0.9500 . ?
C4 O6 1.2602(19) . ?
C4 O5 1.3323(19) . ?
C5 O5 1.4853(19) . ?
C5 C7 1.518(2) . ?
C5 C8 1.519(2) . ?
C5 C6 1.522(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.505(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O12 1.2852(19) . ?
C12 C13 1.386(2) . ?
C13 C14 1.414(2) . ?
C13 H13 0.9500 . ?
C14 O16 1.2602(19) . ?
C14 O15 1.3320(18) . ?
C15 O15 1.4881(18) . ?
C15 C17 1.517(2) . ?
C15 C18 1.519(2) . ?
C15 C16 1.518(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Pd2 O22 1.9628(11) . ?
Pd2 O32 1.9660(11) . ?
Pd2 O36 1.9972(11) . ?
Pd2 O26 2.0010(11) . ?
C21 C22 1.501(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O22 1.292(2) . ?
C22 C23 1.381(2) . ?
C23 C24 1.410(2) . ?
C23 H23 0.9500 . ?
C24 O26 1.261(2) . ?
C24 O25 1.3352(19) . ?
C25 O25 1.4823(19) . ?
C25 C27 1.515(3) . ?
C25 C26 1.522(2) . ?
C25 C28 1.524(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.507(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O32 1.2933(19) . ?
C32 C33 1.373(2) . ?
C33 C34 1.420(2) . ?
C33 H33 0.9500 . ?
C34 O36 1.2618(19) . ?
C34 O35 1.3296(19) . ?
C35 O35 1.4864(18) . ?
C35 C37 1.519(2) . ?
C35 C38 1.523(2) . ?
C35 C36 1.522(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 O2 Pd1 1.5(2) . . . . ?
C1 C2 O2 Pd1 -177.09(10) . . . . ?
O2 C2 C3 C4 -2.6(3) . . . . ?
C1 C2 C3 C4 175.92(15) . . . . ?
C2 C3 C4 O6 4.4(3) . . . . ?
C2 C3 C4 O5 -175.97(14) . . . . ?
O6 C4 O5 C5 -3.2(2) . . . . ?
C3 C4 O5 C5 177.11(13) . . . . ?
C7 C5 O5 C4 69.82(18) . . . . ?
C8 C5 O5 C4 -55.91(19) . . . . ?
C6 C5 O5 C4 -172.85(14) . . . . ?
O5 C4 O6 Pd1 175.78(10) . . . . ?
C3 C4 O6 Pd1 -4.6(2) . . . . ?
C13 C12 O12 Pd1 -2.7(2) . . . . ?
C11 C12 O12 Pd1 176.83(11) . . . . ?
O12 C12 C13 C14 -0.4(3) . . . . ?
C11 C12 C13 C14 -179.86(16) . . . . ?
C12 C13 C14 O16 3.1(3) . . . . ?
C12 C13 C14 O15 -176.91(15) . . . . ?
O16 C14 O15 C15 4.8(2) . . . . ?
C13 C14 O15 C15 -175.13(13) . . . . ?
C17 C15 O15 C14 -179.47(14) . . . . ?
C18 C15 O15 C14 63.15(18) . . . . ?
C16 C15 O15 C14 -62.11(18) . . . . ?
O15 C14 O16 Pd1 178.00(10) . . . . ?
C13 C14 O16 Pd1 -2.0(2) . . . . ?
C23 C22 O22 Pd2 1.3(2) . . . . ?
C21 C22 O22 Pd2 -178.12(10) . . . . ?
O22 C22 C23 C24 -6.8(3) . . . . ?
C21 C22 C23 C24 172.58(15) . . . . ?
C22 C23 C24 O26 0.0(3) . . . . ?
C22 C23 C24 O25 -178.84(14) . . . . ?
O26 C24 O25 C25 2.1(2) . . . . ?
C23 C24 O25 C25 -179.00(13) . . . . ?
C27 C25 O25 C24 -67.46(19) . . . . ?
C26 C25 O25 C24 174.37(14) . . . . ?
C28 C25 O25 C24 58.0(2) . . . . ?
O25 C24 O26 Pd2 -170.99(10) . . . . ?
C23 C24 O26 Pd2 10.2(2) . . . . ?
C33 C32 O32 Pd2 6.3(2) . . . . ?
C31 C32 O32 Pd2 -171.99(10) . . . . ?
O32 C32 C33 C34 -3.5(3) . . . . ?
C31 C32 C33 C34 174.58(15) . . . . ?
C32 C33 C34 O36 -0.4(3) . . . . ?
C32 C33 C34 O35 -178.69(15) . . . . ?
O36 C34 O35 C35 -2.8(2) . . . . ?
C33 C34 O35 C35 175.56(13) . . . . ?
C37 C35 O35 C34 -60.45(19) . . . . ?
C38 C35 O35 C34 -177.30(13) . . . . ?
C36 C35 O35 C34 64.91(18) . . . . ?
O35 C34 O36 Pd2 178.86(10) . . . . ?
C33 C34 O36 Pd2 0.7(2) . . . . ?
