#------------------------------------------------------------------------------
#$Date: 2022-06-22 09:23:47 +0300 (Wed, 22 Jun 2022) $
#$Revision: 276143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558871.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_1558871
loop_
_publ_author_name
'Das, Jayabrata'
'Dolui, Pravas'
'Ali, Wajid'
'Biswas, Jyoti Prasad'
'Chandrashekar, Hediyala B.'
'Prakash, Gaurav'
'Maiti, Debabrata'
_publ_section_title
;
 A Direct Route to Six and Seven Membered Lactones via γγ-C(sp3)-H
 Activation: A Simple Protocol to Build Molecular Complexity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03144E
_journal_year                    2020
_chemical_formula_moiety         'C36 H66 O12 Pd3'
_chemical_formula_sum            'C36 H66 O12 Pd3'
_chemical_formula_weight         1010.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2020-02-19 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.714(3)
_cell_angle_beta                 97.035(3)
_cell_angle_gamma                107.564(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4234(4)
_cell_length_b                   12.9659(5)
_cell_length_c                   15.7183(6)
_cell_measurement_reflns_used    11476
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2680
_cell_measurement_theta_min      2.1640
_cell_volume                     2199.86(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   1.00    8.00    --  -20.00 -72.00-108.00  129
  2  ω    -87.00  19.00   1.00    8.00    --  -20.00 -72.00 108.00  106
  3  ω    -53.00  15.00   1.00    8.00    --  -20.00  72.00  36.00   68
  4  ω    -32.00 -14.00   1.00    8.00    --  -20.00   0.00  36.00   18
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0185285000
_diffrn_orient_matrix_UB_12      -0.0049523000
_diffrn_orient_matrix_UB_13      0.0441152000
_diffrn_orient_matrix_UB_21      -0.0595681000
_diffrn_orient_matrix_UB_22      -0.0362537000
_diffrn_orient_matrix_UB_23      0.0033464000
_diffrn_orient_matrix_UB_31      0.0206316000
_diffrn_orient_matrix_UB_32      -0.0443011000
_diffrn_orient_matrix_UB_33      -0.0107543000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13411
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0321
_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/[σ²(Fo²)+(0.0269P)²+1.4539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6699
_reflns_number_total             7723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03144e2.cif
_cod_data_source_block           dm-aj-2-22_mo
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H14.67 O2.67 Pd0.67'
_cod_original_formula_weight         224.46
_cod_original_formula_moiety         '0.22(C36 H66 O12 Pd3)'
_cod_original_formula_units_Z            9
_cod_original_cell_volume        2199.87(15)
_cod_database_code               1558871
_shelx_shelxl_version_number     2018/3
_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_max   0.903
_shelx_estimated_absorpt_t_min   0.893
_reflns_odcompleteness_completeness 86.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.02
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00M(H00F,H00G), C00R(H00K,H00L), C00T(H00P,H00Q), C00X(H00Z,
 HA), C01A(H01V,H01W)
2.b Idealised Me refined as rotating group:
 C00L(H00C,H00D,H00E), C00Q(H00H,H00I,H00J), C00S(H00M,H00N,H00O), C00U(H00R,
 H00S,H00T), C00V(H00U,H00V,H00W), C00W(H00X,H00Y,H), C00Z(H00,HB,HC),
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,
 H01K,H01L), C017(H01M,H01N,H01O), C018(H01P,H01Q,H01R), C019(H01S,H01T,H01U),
 C01C(H01X,H01Y,HD), C01D(H01Z,HE,HF), C01E(H01,HG,HH), C01F(H0AA,HI,HJ)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.870
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
Pd2 Pd 0.22708(2) 0.45561(2) 0.85884(2) 0.01746(8) Uani 1 1 d . . . . .
Pd1 Pd 0.07089(2) 0.48577(2) 0.68624(2) 0.01762(8) Uani 1 1 d . . . . .
Pd Pd 0.36122(2) 0.55342(2) 0.70239(2) 0.01852(8) Uani 1 1 d . . . . .
O004 O 0.1072(2) 0.52202(18) 0.90187(15) 0.0211(5) Uani 1 1 d . . . . .
O005 O 0.3004(2) 0.51981(18) 0.57704(15) 0.0235(6) Uani 1 1 d . . . . .
O006 O 0.1013(2) 0.42401(19) 0.57687(16) 0.0257(6) Uani 1 1 d . . . . .
O007 O 0.3958(2) 0.41129(19) 0.70690(16) 0.0254(6) Uani 1 1 d . . . . .
O008 O -0.0166(2) 0.33289(18) 0.70897(16) 0.0243(6) Uani 1 1 d . . . . .
O009 O 0.3475(2) 0.37410(18) 0.84062(16) 0.0240(6) Uani 1 1 d . . . . .
O00A O -0.0020(2) 0.54421(19) 0.77784(15) 0.0232(6) Uani 1 1 d . . . . .
O00B O 0.3347(2) 0.69833(18) 0.69455(16) 0.0239(6) Uani 1 1 d . . . . .
O00C O 0.4811(2) 0.61266(18) 0.80902(15) 0.0236(6) Uani 1 1 d . . . . .
O00D O 0.0969(2) 0.31241(17) 0.83164(15) 0.0222(6) Uani 1 1 d . . . . .
O00F O 0.1284(2) 0.63989(18) 0.65021(16) 0.0233(6) Uani 1 1 d . . . . .
C00G C 0.5755(3) 0.8328(3) 0.9183(2) 0.0270(9) Uani 1 1 d . . . . .
C00H C 0.1967(3) 0.4605(3) 0.5410(2) 0.0220(8) Uani 1 1 d . . . . .
C00I C -0.0423(3) 0.6142(3) 0.9060(2) 0.0209(8) Uani 1 1 d . . . . .
H00A H -0.069280 0.574243 0.957006 0.025 Uiso 1 1 calc R . . . .
H00B H -0.117221 0.616911 0.868338 0.025 Uiso 1 1 calc R . . . .
C00J C 0.0389(3) 0.7308(3) 0.9350(2) 0.0214(8) Uani 1 1 d . . . . .
C00K C 0.2438(3) 0.3414(3) 0.4249(2) 0.0239(8) Uani 1 1 d . . . . .
C00L C 0.6234(4) 0.8550(3) 0.8312(3) 0.0405(11) Uani 1 1 d . . . . .
H00C H 0.701420 0.837814 0.832415 0.061 Uiso 1 1 calc GR . . . .
H00D H 0.637333 0.931567 0.819656 0.061 Uiso 1 1 calc GR . . . .
H00E H 0.561984 0.809799 0.785989 0.061 Uiso 1 1 calc GR . . . .
C00M C -0.0591(3) 0.1602(3) 0.7656(2) 0.0232(8) Uani 1 1 d . . . . .
H00F H -0.134628 0.146712 0.723375 0.028 Uiso 1 1 calc R . . . .
H00G H -0.085559 0.140478 0.822396 0.028 Uiso 1 1 calc R . . . .
C00N C 0.0172(3) 0.0871(3) 0.7400(2) 0.0247(8) Uani 1 1 d . . . . .
C00O C 0.0265(3) 0.5544(2) 0.8585(2) 0.0185(8) Uani 1 1 d . . . . .
C00P C 0.2836(4) 0.8560(3) 0.5549(3) 0.0301(9) Uani 1 1 d . . . . .
C00Q C 0.1051(4) 0.7871(3) 0.8620(2) 0.0287(9) Uani 1 1 d . . . . .
H00H H 0.159692 0.747436 0.844609 0.043 Uiso 1 1 calc GR . . . .
H00I H 0.154510 0.861370 0.881454 0.043 Uiso 1 1 calc GR . . . .
H00J H 0.043813 0.788866 0.813123 0.043 Uiso 1 1 calc GR . . . .
C00R C 0.1877(4) 0.4317(3) 0.4464(2) 0.0271(9) Uani 1 1 d . . . . .
H00K H 0.229985 0.497747 0.417932 0.033 Uiso 1 1 calc R . . . .
H00L H 0.099255 0.408710 0.421687 0.033 Uiso 1 1 calc R . . . .
C00S C 0.1340(3) 0.7296(3) 1.0125(2) 0.0279(9) Uani 1 1 d . . . . .
H00M H 0.090868 0.693340 1.059195 0.042 Uiso 1 1 calc GR . . . .
H00N H 0.182142 0.804225 1.031757 0.042 Uiso 1 1 calc GR . . . .
H00O H 0.189773 0.690628 0.996040 0.042 Uiso 1 1 calc GR . . . .
C00T C 0.2360(4) 0.8249(3) 0.6417(2) 0.0252(8) Uani 1 1 d . . . . .
H00P H 0.290303 0.876666 0.687416 0.030 Uiso 1 1 calc R . . . .
H00Q H 0.151634 0.831482 0.639445 0.030 Uiso 1 1 calc R . . . .
C00U C 0.2650(4) 0.9656(3) 0.5341(3) 0.0447(12) Uani 1 1 d . . . . .
H00R H 0.176748 0.959044 0.529954 0.067 Uiso 1 1 calc GR . . . .
H00S H 0.294817 0.987805 0.479234 0.067 Uiso 1 1 calc GR . . . .
H00T H 0.311582 1.019899 0.579619 0.067 Uiso 1 1 calc GR . . . .
C00V C 0.1175(4) 0.0835(3) 0.8135(3) 0.0370(10) Uani 1 1 d . . . . .
H00U H 0.172934 0.156992 0.828930 0.055 Uiso 1 1 calc GR . . . .
H00V H 0.165362 0.037946 0.795062 0.055 Uiso 1 1 calc GR . . . .
H00W H 0.078307 0.053143 0.863527 0.055 Uiso 1 1 calc GR . . . .
C00W C 0.0769(4) 0.1283(3) 0.6611(3) 0.0393(11) Uani 1 1 d . . . . .
H00X H 0.012842 0.131554 0.614537 0.059 Uiso 1 1 calc GR . . . .
H00Y H 0.120776 0.079141 0.643072 0.059 Uiso 1 1 calc GR . . . .
H H 0.135767 0.200864 0.674507 0.059 Uiso 1 1 calc GR . . . .
C00X C 0.5595(3) 0.7133(3) 0.9412(2) 0.0285(9) Uani 1 1 d . . . . .
H00Z H 0.638791 0.698050 0.938405 0.034 Uiso 1 1 calc R . . . .
HA H 0.540856 0.704658 1.001066 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.4582(3) 0.6309(3) 0.8830(2) 0.0227(8) Uani 1 1 d . . . . .
C00Z C 0.1812(5) 0.2391(3) 0.4681(3) 0.0567(14) Uani 1 1 d . . . . .
H00 H 0.200136 0.251967 0.530594 0.085 Uiso 1 1 calc GR . . . .
HB H 0.211618 0.180215 0.450286 0.085 Uiso 1 1 calc GR . . . .
HC H 0.091373 0.218921 0.451466 0.085 Uiso 1 1 calc GR . . . .
C010 C 0.3913(3) 0.3578(3) 0.7739(3) 0.0236(8) Uani 1 1 d . . . . .
C011 C 0.0124(3) 0.2787(3) 0.7695(2) 0.0204(8) Uani 1 1 d . . . . .
C012 C 0.6704(4) 0.9059(3) 0.9880(3) 0.0415(11) Uani 1 1 d . . . . .
H01A H 0.749182 0.889969 0.989919 0.062 Uiso 1 1 calc GR . . . .
H01B H 0.639896 0.892769 1.043746 0.062 Uiso 1 1 calc GR . . . .
H01C H 0.682775 0.981927 0.975053 0.062 Uiso 1 1 calc GR . . . .
C013 C 0.4523(4) 0.8560(3) 0.9162(3) 0.0467(12) Uani 1 1 d . . . . .
H01D H 0.464396 0.932856 0.906463 0.070 Uiso 1 1 calc GR . . . .
H01E H 0.420486 0.838677 0.971101 0.070 Uiso 1 1 calc GR . . . .
H01F H 0.392837 0.811582 0.869664 0.070 Uiso 1 1 calc GR . . . .
C014 C 0.2083(5) 0.7716(3) 0.4837(3) 0.0458(12) Uani 1 1 d . . . . .
H01G H 0.225116 0.702672 0.493725 0.069 Uiso 1 1 calc GR . . . .
H01H H 0.231882 0.796895 0.427961 0.069 Uiso 1 1 calc GR . . . .
H01I H 0.119753 0.761340 0.484056 0.069 Uiso 1 1 calc GR . . . .
C015 C -0.0474(4) 0.7921(3) 0.9615(3) 0.0355(10) Uani 1 1 d . . . . .
H01J H -0.107470 0.794543 0.912016 0.053 Uiso 1 1 calc GR . . . .
H01K H 0.001416 0.866046 0.982029 0.053 Uiso 1 1 calc GR . . . .
H01L H -0.091527 0.754867 1.007540 0.053 Uiso 1 1 calc GR . . . .
C016 C 0.5825(4) 0.2934(3) 0.7706(3) 0.0325(9) Uani 1 1 d . . . . .
C017 C -0.0718(4) -0.0273(3) 0.7207(3) 0.0396(11) Uani 1 1 d . . . . .
H01M H -0.108572 -0.053916 0.772494 0.059 Uiso 1 1 calc GR . . . .
H01N H -0.026493 -0.075203 0.702657 0.059 Uiso 1 1 calc GR . . . .
H01O H -0.137536 -0.026257 0.674713 0.059 Uiso 1 1 calc GR . . . .
C018 C 0.3829(4) 0.3765(4) 0.4522(3) 0.0541(14) Uani 1 1 d . . . . .
H01P H 0.421656 0.443625 0.425049 0.081 Uiso 1 1 calc GR . . . .
H01Q H 0.416529 0.319642 0.434517 0.081 Uiso 1 1 calc GR . . . .
H01R H 0.400102 0.388737 0.514788 0.081 Uiso 1 1 calc GR . . . .
C019 C 0.2199(4) 0.3217(3) 0.3269(2) 0.0388(11) Uani 1 1 d . . . . .
H01S H 0.130480 0.296008 0.308124 0.058 Uiso 1 1 calc GR . . . .
H01T H 0.257331 0.266959 0.310152 0.058 Uiso 1 1 calc GR . . . .
H01U H 0.256758 0.389444 0.299812 0.058 Uiso 1 1 calc GR . . . .
C01A C 0.4434(3) 0.2634(3) 0.7734(3) 0.0284(9) Uani 1 1 d . . . . .
H01V H 0.400339 0.214087 0.723013 0.034 Uiso 1 1 calc R . . . .
H01W H 0.424106 0.222760 0.825442 0.034 Uiso 1 1 calc R . . . .
C01B C 0.2324(3) 0.7111(3) 0.6647(2) 0.0219(8) Uani 1 1 d . . . . .
C01C C 0.6509(4) 0.3831(3) 0.8403(3) 0.0524(14) Uani 1 1 d . . . . .
H01X H 0.627144 0.448510 0.827892 0.079 Uiso 1 1 calc GR . . . .
H01Y H 0.740488 0.399346 0.840846 0.079 Uiso 1 1 calc GR . . . .
HD H 0.628416 0.358557 0.896495 0.079 Uiso 1 1 calc GR . . . .
C01D C 0.6209(4) 0.1925(3) 0.7916(3) 0.0505(13) Uani 1 1 d . . . . .
H01Z H 0.599410 0.169346 0.848281 0.076 Uiso 1 1 calc GR . . . .
HE H 0.710490 0.209180 0.791673 0.076 Uiso 1 1 calc GR . . . .
HF H 0.577371 0.134196 0.748211 0.076 Uiso 1 1 calc GR . . . .
C01E C 0.4205(4) 0.8660(4) 0.5590(4) 0.0567(14) Uani 1 1 d . . . . .
H01 H 0.467991 0.917620 0.606132 0.085 Uiso 1 1 calc GR . . . .
HG H 0.449522 0.891756 0.504688 0.085 Uiso 1 1 calc GR . . . .
HH H 0.432156 0.795050 0.568909 0.085 Uiso 1 1 calc GR . . . .
C01F C 0.6174(5) 0.3305(4) 0.6831(3) 0.0623(15) Uani 1 1 d . . . . .
H0AA H 0.571778 0.273883 0.638877 0.093 Uiso 1 1 calc GR . . . .
HI H 0.706602 0.344248 0.683070 0.093 Uiso 1 1 calc GR . . . .
HJ H 0.596253 0.397113 0.670950 0.093 Uiso 1 1 calc GR . . . .
O1 O 0.3583(2) 0.58793(19) 0.91316(16) 0.0274(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Pd Pd2 Pd1 59.903(9) . . ?
O004 Pd2 Pd1 78.22(7) . . ?
O004 Pd2 Pd 119.29(7) . . ?
O004 Pd2 O009 167.45(10) . . ?
O004 Pd2 O00D 92.31(10) . . ?
O004 Pd2 O1 85.46(10) . . ?
O009 Pd2 Pd1 112.79(7) . . ?
O009 Pd2 Pd 72.74(7) . . ?
O00D Pd2 Pd1 75.18(7) . . ?
O00D Pd2 Pd 114.21(7) . . ?
O00D Pd2 O009 85.11(9) . . ?
O00D Pd2 O1 167.08(10) . . ?
O1 Pd2 Pd1 116.63(7) . . ?
O1 Pd2 Pd 77.72(8) . . ?
O1 Pd2 O009 94.31(10) . . ?
Pd Pd1 Pd2 59.730(9) . . ?
O006 Pd1 Pd2 118.18(7) . . ?
O006 Pd1 Pd 76.82(7) . . ?
O006 Pd1 O00F 93.54(10) . . ?
O008 Pd1 Pd2 78.67(7) . . ?
O008 Pd1 Pd 116.85(7) . . ?
O008 Pd1 O006 85.27(10) . . ?
O008 Pd1 O00A 92.61(10) . . ?
O008 Pd1 O00F 169.06(10) . . ?
O00A Pd1 Pd2 75.65(7) . . ?
O00A Pd1 Pd 116.99(7) . . ?
O00A Pd1 O006 165.09(10) . . ?
O00A Pd1 O00F 85.74(10) . . ?
O00F Pd1 Pd2 111.26(7) . . ?
O00F Pd1 Pd 73.28(7) . . ?
Pd2 Pd Pd1 60.366(9) . . ?
O005 Pd Pd2 128.07(7) . . ?
O005 Pd Pd1 74.13(7) . . ?
O005 Pd O00C 158.36(10) . . ?
O007 Pd Pd2 79.35(8) . . ?
O007 Pd Pd1 103.03(7) . . ?
O007 Pd O005 88.41(10) . . ?
O007 Pd O00C 92.02(10) . . ?
O00B Pd Pd2 103.49(8) . . ?
O00B Pd Pd1 79.56(7) . . ?
O00B Pd O005 90.72(9) . . ?
O00B Pd O007 176.91(11) . . ?
O00B Pd O00C 87.71(9) . . ?
O00C Pd Pd2 73.10(7) . . ?
O00C Pd Pd1 126.59(7) . . ?
C00O O004 Pd2 127.9(2) . . ?
C00H O005 Pd 129.3(2) . . ?
C00H O006 Pd1 125.0(2) . . ?
C010 O007 Pd 122.6(2) . . ?
C011 O008 Pd1 127.2(2) . . ?
C010 O009 Pd2 130.3(2) . . ?
C00O O00A Pd1 131.5(2) . . ?
C01B O00B Pd 123.1(2) . . ?
C00Y O00C Pd 128.6(2) . . ?
C011 O00D Pd2 131.7(2) . . ?
C01B O00F Pd1 130.9(2) . . ?
C00L C00G C00X 110.9(3) . . ?
C012 C00G C00L 109.0(3) . . ?
C012 C00G C00X 107.6(3) . . ?
C013 C00G C00L 109.9(4) . . ?
C013 C00G C00X 109.8(3) . . ?
C013 C00G C012 109.6(3) . . ?
O005 C00H C00R 116.6(3) . . ?
O006 C00H O005 125.7(3) . . ?
O006 C00H C00R 117.8(3) . . ?
C00O C00I C00J 111.8(3) . . ?
C00Q C00J C00I 110.9(3) . . ?
C00Q C00J C00S 109.8(3) . . ?
C00Q C00J C015 109.4(3) . . ?
C00S C00J C00I 110.4(3) . . ?
C015 C00J C00I 107.2(3) . . ?
C015 C00J C00S 108.9(3) . . ?
C00Z C00K C00R 109.7(3) . . ?
C00Z C00K C018 110.5(4) . . ?
C00Z C00K C019 110.4(3) . . ?
C018 C00K C00R 111.3(3) . . ?
C018 C00K C019 108.2(4) . . ?
C019 C00K C00R 106.7(3) . . ?
C011 C00M C00N 112.7(3) . . ?
C00V C00N C00M 111.3(3) . . ?
C00W C00N C00M 109.9(3) . . ?
C00W C00N C00V 109.6(3) . . ?
C00W C00N C017 110.0(3) . . ?
C017 C00N C00M 107.6(3) . . ?
C017 C00N C00V 108.3(3) . . ?
O004 C00O O00A 126.6(3) . . ?
O004 C00O C00I 117.6(3) . . ?
O00A C00O C00I 115.8(3) . . ?
C00U C00P C00T 107.5(3) . . ?
C00U C00P C014 108.7(3) . . ?
C014 C00P C00T 110.2(3) . . ?
C01E C00P C00T 111.5(3) . . ?
C01E C00P C00U 109.2(3) . . ?
C01E C00P C014 109.6(4) . . ?
C00H C00R C00K 115.3(3) . . ?
C01B C00T C00P 113.3(3) . . ?
C00Y C00X C00G 113.9(3) . . ?
O00C C00Y C00X 116.9(3) . . ?
O00C C00Y O1 126.3(3) . . ?
O1 C00Y C00X 116.8(3) . . ?
O007 C010 C01A 116.5(3) . . ?
O009 C010 O007 127.0(3) . . ?
O009 C010 C01A 116.4(3) . . ?
O008 C011 C00M 116.5(3) . . ?
O00D C011 O008 127.1(3) . . ?
O00D C011 C00M 116.4(3) . . ?
C01A C016 C01C 109.5(3) . . ?
C01A C016 C01D 107.1(3) . . ?
C01D C016 C01C 108.4(3) . . ?
C01F C016 C01A 112.3(4) . . ?
C01F C016 C01C 109.9(4) . . ?
C01F C016 C01D 109.6(4) . . ?
C010 C01A C016 115.5(3) . . ?
O00B C01B C00T 116.2(3) . . ?
O00F C01B O00B 127.6(3) . . ?
O00F C01B C00T 116.2(3) . . ?
C00Y O1 Pd2 123.4(2) . . ?
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
Pd2 Pd1 3.1556(4) . ?
Pd2 Pd 3.1355(4) . ?
Pd2 O004 1.999(2) . ?
Pd2 O009 2.014(2) . ?
Pd2 O00D 2.000(2) . ?
Pd2 O1 2.004(2) . ?
Pd1 Pd 3.1410(4) . ?
Pd1 O006 1.999(2) . ?
Pd1 O008 1.991(2) . ?
Pd1 O00A 1.997(2) . ?
Pd1 O00F 2.018(2) . ?
Pd O005 2.004(2) . ?
Pd O007 1.998(2) . ?
Pd O00B 1.995(2) . ?
Pd O00C 2.011(2) . ?
O004 C00O 1.257(4) . ?
O005 C00H 1.261(4) . ?
O006 C00H 1.255(4) . ?
O007 C010 1.266(4) . ?
O008 C011 1.260(4) . ?
O009 C010 1.258(4) . ?
O00A C00O 1.264(4) . ?
O00B C01B 1.264(4) . ?
O00C C00Y 1.258(4) . ?
O00D C011 1.257(4) . ?
O00F C01B 1.258(4) . ?
C00G C00L 1.533(6) . ?
C00G C00X 1.556(5) . ?
C00G C012 1.529(5) . ?
C00G C013 1.523(5) . ?
C00H C00R 1.512(5) . ?
C00I C00J 1.544(5) . ?
C00I C00O 1.507(5) . ?
C00J C00Q 1.524(5) . ?
C00J C00S 1.532(5) . ?
C00J C015 1.531(5) . ?
C00K C00R 1.547(5) . ?
C00K C00Z 1.517(5) . ?
C00K C018 1.519(5) . ?
C00K C019 1.536(5) . ?
C00M C00N 1.547(5) . ?
C00M C011 1.504(5) . ?
C00N C00V 1.538(5) . ?
C00N C00W 1.514(6) . ?
C00N C017 1.526(5) . ?
C00P C00T 1.543(5) . ?
C00P C00U 1.531(5) . ?
C00P C014 1.535(5) . ?
C00P C01E 1.524(6) . ?
C00T C01B 1.513(5) . ?
C00X C00Y 1.512(5) . ?
C00Y O1 1.261(4) . ?
C010 C01A 1.514(5) . ?
C016 C01A 1.524(5) . ?
C016 C01C 1.540(6) . ?
C016 C01D 1.527(5) . ?
C016 C01F 1.523(6) . ?
