#------------------------------------------------------------------------------
#$Date: 2024-10-24 00:06:42 +0200 (Thu 24 de Oct de 2024) $
#$Revision: 295596 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/29/1572926.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_1572926
loop_
_publ_author_name
'Husbands, David R.'
'Tanner, Theo'
'Whitwood, Adrian C.'
'Hodnett, Neil S.'
'Wheelhouse, Katherine M. P.'
'Fairlamb, Ian J. S.'
_publ_section_title
;
 The ubiquitous P(o-tol)3 ligand promotes formation of
 catalytically-active higher order palladacyclic clusters
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05346J
_journal_year                    2024
_chemical_formula_moiety         'C84 H82 O3 P4 Pd4'
_chemical_formula_sum            'C84 H82 O3 P4 Pd4'
_chemical_formula_weight         1688.97
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.300(2)
_cell_angle_beta                 93.130(2)
_cell_angle_gamma                116.152(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6277(4)
_cell_length_b                   14.8406(4)
_cell_length_c                   20.3507(5)
_cell_measurement_reflns_used    14589
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      71.0130
_cell_measurement_theta_min      3.6760
_cell_volume                     3623.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   5.00   1.00    5.50    --    0.00 -77.00  90.00   26
  2  ω    -21.00  14.00   1.00    5.50    --    0.00 -77.00-150.00   35
  3  ω    -36.00  -8.00   1.00    5.50    --    0.00 -57.00 -30.00   28
  4  ω    -69.00 -39.00   1.00    5.50    --    0.00 -57.00 -30.00   30
  5  ω    -10.00  27.00   1.00    5.50    --    0.00 -77.00  60.00   37
  6  ω    -14.00  28.00   1.00    5.50    --    0.00 -77.00   0.00   42
  7  ω     46.00 109.00   1.00   22.00    --   54.00-125.00-150.00   63
  8  ω      1.00  78.00   1.00   22.00    --   54.00 -38.00 120.00   77
  9  ω     32.00 125.00   1.00   22.00    --   54.00  38.00  60.00   93
 10  ω     28.00  80.00   1.00   22.00    --   54.00-125.00 120.00   52
 11  ω     97.00 123.00   1.00   22.00    --   54.00  57.00 -60.00   26
 12  ω     18.00  71.00   1.00   22.00    --   54.00 -57.00 -90.00   53
 13  ω    -15.00  15.00   1.00   22.00    --   54.00 -57.00 120.00   30
 14  ω     37.00 123.00   1.00   22.00    --   54.00  57.00 -90.00   86
 15  ω    116.00 144.00   1.00   22.00    --  108.00 111.00-120.00   28
 16  ω     54.00 130.00   1.00   22.00    --  108.00 -63.00  60.00   76
 17  ω    107.00 133.00   1.00   22.00    --  108.00  77.00 -90.00   26
 18  ω     37.00  67.00   1.00   22.00    --  108.00 -91.00 -60.00   30
 19  ω    105.00 148.00   1.00   22.00    --  108.00 111.00  90.00   43
 20  ω    109.00 168.00   1.00   22.00    --  108.00  63.00  60.00   59
 21  ω     47.00 108.00   1.00   22.00    --  108.00-111.00-180.00   61
 22  ω    133.00 169.00   1.00   22.00    --  108.00  77.00  30.00   36
 23  ω     37.00 108.00   1.00   22.00    --  108.00-111.00-120.00   71
 24  ω    103.00 128.00   1.00   22.00    --  108.00  77.00  30.00   25
 25  ω     88.00 161.00   1.00   22.00    --  108.00  63.00-180.00   73
 26  ω     54.00 109.00   1.00   22.00    --  108.00-111.00 -60.00   55
 27  ω     48.00 129.00   1.00   22.00    --  108.00 -50.00 -30.00   81
 28  ω    143.00 177.00   1.00   22.00    --  108.00  77.00 120.00   34
 29  ω     48.00 104.00   1.00   22.00    --  108.00 -91.00 -30.00   56
 30  ω     60.00 109.00   1.00   22.00    --  108.00-108.00  82.00   49
 31  ω    103.00 129.00   1.00   22.00    --  108.00  77.00 120.00   26
 32  ω    109.00 165.00   1.00   22.00    --  108.00 111.00   0.00   56
 33  ω     87.00 174.00   1.00   22.00    --  108.00  38.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1070219000
_diffrn_orient_matrix_UB_12      0.0363033000
_diffrn_orient_matrix_UB_13      0.0480578000
_diffrn_orient_matrix_UB_21      0.0682450000
_diffrn_orient_matrix_UB_22      0.0332767000
_diffrn_orient_matrix_UB_23      -0.0577728000
_diffrn_orient_matrix_UB_31      0.0059579000
_diffrn_orient_matrix_UB_32      0.1069495000
_diffrn_orient_matrix_UB_33      0.0176311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25088
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.099
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1708
_exptl_crystal_recrystallization_method
'crystallisation from dichloromethane and pentane'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12912
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+3.6378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11265
_reflns_number_total             12912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05346j3.cif
_cod_data_source_block           ijsf21009
_cod_original_cell_volume        3623.25(19)
_cod_database_code               1572926
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C84 H82 O3 P4 Pd4'
_chemical_oxdiff_usercomment     'David Husbands DRH-01-131'
_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   0.712
_shelx_estimated_absorpt_t_min   0.384
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3A = O1-H1
 0.87 with sigma of 0.001
 Pd4-H3A = H3A-Pd3
 2.57 with sigma of 0.01
 Pd1-H1 = H1-Pd2
 2.57 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C43(H43A,H43B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53),
  C54(H54), C58(H58), C59(H59), C60(H60), C61(H61), C66(H66), C67(H67),
 C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C79(H79), C80(H80),
  C81(H81), C82(H82)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C56(H56A,H56B,H56C), C63(H63A,H63B,H63C), C77(H77A,H77B,H77C), C84(H84A,
 H84B,H84C)
;
_olex2_date_sample_data_collection 2021-01-28
_olex2_date_sample_submission    2021-01-25
_olex2_exptl_crystal_mounting_method 'oil on 75 micrometre micromount'
_olex2_submission_original_sample_id DRH-01-131
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.275
_oxdiff_exptl_absorpt_empirical_full_min 0.603
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
C1 C 0.2499(3) 0.5806(3) 0.57850(19) 0.0283(8) Uani 1 1 d . . . . .
H1A H 0.217310 0.508477 0.584228 0.034 Uiso 1 1 calc R U . . .
H1B H 0.199879 0.608718 0.594577 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2510(3) 0.5818(3) 0.5046(2) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.1583(4) 0.5181(3) 0.4570(2) 0.0382(10) Uani 1 1 d . . . . .
H3 H 0.091617 0.473348 0.471202 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1637(4) 0.5203(4) 0.3893(2) 0.0487(13) Uani 1 1 d . . . . .
H4 H 0.101117 0.475658 0.357466 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2583(4) 0.5861(3) 0.3676(2) 0.0408(11) Uani 1 1 d . . . . .
H5 H 0.260359 0.588242 0.321259 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3509(4) 0.6494(3) 0.4137(2) 0.0357(10) Uani 1 1 d . . . . .
H6 H 0.416873 0.694469 0.398982 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3466(3) 0.6466(3) 0.48178(19) 0.0273(8) Uani 1 1 d . . . . .
C8 C 0.4794(4) 0.8508(3) 0.56354(19) 0.0331(9) Uani 1 1 d . . . . .
C9 C 0.3869(4) 0.8658(3) 0.5406(2) 0.0437(11) Uani 1 1 d . . . . .
H9 H 0.322973 0.810271 0.515093 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3917(5) 0.9611(4) 0.5558(2) 0.0499(12) Uani 1 1 d . . . . .
H10 H 0.331505 0.972427 0.541006 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4862(5) 1.0402(4) 0.5932(2) 0.0526(13) Uani 1 1 d . . . . .
H11 H 0.488997 1.105893 0.603326 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5747(5) 1.0294(4) 0.6162(2) 0.0488(12) Uani 1 1 d . . . . .
H12 H 0.638343 1.086507 0.640760 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5709(4) 0.9318(3) 0.6030(2) 0.0433(11) Uani 1 1 d . . . . .
C14 C 0.6652(4) 0.9201(4) 0.6318(3) 0.0502(12) Uani 1 1 d . . . . .
H14A H 0.638473 0.862902 0.655936 0.075 Uiso 1 1 calc R U . . .
H14B H 0.715413 0.983039 0.662916 0.075 Uiso 1 1 calc R U . . .
H14C H 0.704455 0.906434 0.595780 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5798(3) 0.7203(3) 0.51333(18) 0.0275(8) Uani 1 1 d . . . . .
C16 C 0.6271(4) 0.7903(4) 0.4714(2) 0.0400(10) Uani 1 1 d . . . . .
H16 H 0.600460 0.838814 0.466967 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7104(4) 0.7915(4) 0.4364(2) 0.0485(12) Uani 1 1 d . . . . .
H17 H 0.740777 0.839560 0.407897 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7486(4) 0.7231(4) 0.4432(2) 0.0480(13) Uani 1 1 d . . . . .
H18 H 0.806390 0.723273 0.419119 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7050(4) 0.6524(4) 0.4847(2) 0.0460(12) Uani 1 1 d . . . . .
H19 H 0.732786 0.604443 0.488051 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6201(3) 0.6506(3) 0.5221(2) 0.0310(9) Uani 1 1 d . . . . .
C21 C 0.5824(4) 0.5777(3) 0.5707(2) 0.0407(10) Uani 1 1 d . . . . .
H21A H 0.618283 0.614490 0.616053 0.061 Uiso 1 1 calc R U . . .
H21B H 0.602385 0.522282 0.557954 0.061 Uiso 1 1 calc R U . . .
H21C H 0.502232 0.549049 0.569420 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3674(3) 0.6455(3) 0.87053(18) 0.0245(8) Uani 1 1 d . . . . .
H22A H 0.294912 0.642007 0.856463 0.029 Uiso 1 1 calc R U . . .
H22B H 0.354382 0.577654 0.879627 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4211(3) 0.7241(3) 0.93385(18) 0.0236(8) Uani 1 1 d . . . . .
C24 C 0.3647(3) 0.7584(3) 0.9773(2) 0.0307(9) Uani 1 1 d . . . . .
H24 H 0.286714 0.730158 0.968583 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4211(3) 0.8336(3) 1.0334(2) 0.0335(9) Uani 1 1 d . . . . .
H25 H 0.381680 0.857814 1.062026 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5354(3) 0.8740(3) 1.0482(2) 0.0337(9) Uani 1 1 d . . . . .
H26 H 0.573333 0.923547 1.087659 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5930(3) 0.8414(3) 1.00489(18) 0.0274(8) Uani 1 1 d . . . . .
H27 H 0.671015 0.869668 1.013934 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5364(3) 0.7674(3) 0.94821(18) 0.0220(7) Uani 1 1 d . . . . .
C29 C 0.6232(3) 0.6236(3) 0.89842(19) 0.0250(8) Uani 1 1 d . . . . .
C30 C 0.6140(3) 0.6015(3) 0.9618(2) 0.0353(9) Uani 1 1 d . . . . .
H30 H 0.592495 0.639569 0.994317 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6358(4) 0.5234(4) 0.9790(3) 0.0448(11) Uani 1 1 d . . . . .
H31 H 0.630129 0.509421 1.023122 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6654(4) 0.4673(3) 0.9323(3) 0.0416(11) Uani 1 1 d . . . . .
H32 H 0.680474 0.414433 0.943718 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6731(3) 0.4882(3) 0.8683(2) 0.0356(10) Uani 1 1 d . . . . .
H33 H 0.693158 0.448555 0.836058 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6525(3) 0.5658(3) 0.8494(2) 0.0291(9) Uani 1 1 d . . . . .
C35 C 0.6612(4) 0.5845(3) 0.7790(2) 0.0346(9) Uani 1 1 d . . . . .
H35A H 0.588117 0.567952 0.756773 0.052 Uiso 1 1 calc R U . . .
H35B H 0.689676 0.541211 0.754487 0.052 Uiso 1 1 calc R U . . .
H35C H 0.711476 0.656490 0.779775 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7319(3) 0.8343(3) 0.88353(17) 0.0209(7) Uani 1 1 d . . . . .
C37 C 0.8243(3) 0.8286(3) 0.91263(19) 0.0256(8) Uani 1 1 d . . . . .
H37 H 0.814941 0.767535 0.927081 0.031 Uiso 1 1 calc R U . . .
C38 C 0.9277(3) 0.9092(3) 0.9206(2) 0.0312(9) Uani 1 1 d . . . . .
H38 H 0.988829 0.904875 0.941924 0.037 Uiso 1 1 calc R U . . .
C39 C 0.9425(3) 0.9963(3) 0.8978(2) 0.0357(10) Uani 1 1 d . . . . .
H39 H 1.014459 1.051412 0.901697 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8526(3) 1.0039(3) 0.8689(2) 0.0338(9) Uani 1 1 d . . . . .
H40 H 0.863676 1.064602 0.853302 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7459(3) 0.9239(3) 0.86226(18) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.6509(3) 0.9383(3) 0.8338(2) 0.0375(10) Uani 1 1 d . . . . .
H42A H 0.611556 0.885764 0.793688 0.056 Uiso 1 1 calc R U . . .
H42B H 0.678669 1.006110 0.821757 0.056 Uiso 1 1 calc R U . . .
H42C H 0.600380 0.932447 0.867220 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3118(3) 0.4239(3) 0.73955(19) 0.0240(8) Uani 1 1 d . . . . .
H43A H 0.316087 0.386450 0.696325 0.029 Uiso 1 1 calc R U . . .
H43B H 0.385124 0.482949 0.755050 0.029 Uiso 1 1 calc R U . . .
C44 C 0.2846(3) 0.3550(3) 0.78964(18) 0.0242(8) Uani 1 1 d . . . . .
C45 C 0.3647(3) 0.3463(3) 0.8302(2) 0.0308(9) Uani 1 1 d . . . . .
H45 H 0.440597 0.386237 0.826987 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3343(3) 0.2798(3) 0.8750(2) 0.0363(10) Uani 1 1 d . . . . .
H46 H 0.389530 0.273124 0.901469 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2249(4) 0.2234(4) 0.8817(2) 0.0422(11) Uani 1 1 d . . . . .
H47 H 0.205017 0.179226 0.913399 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1434(4) 0.2311(3) 0.8421(2) 0.0399(11) Uani 1 1 d . . . . .
H48 H 0.067779 0.191625 0.846011 0.048 Uiso 1 1 calc R U . . .
C49 C 0.1740(3) 0.2973(3) 0.7967(2) 0.0274(8) Uani 1 1 d . . . . .
C50 C -0.0344(3) 0.3079(3) 0.78650(19) 0.0242(8) Uani 1 1 d . . . . .
C51 C -0.1405(3) 0.2325(3) 0.7585(2) 0.0285(8) Uani 1 1 d . . . . .
H51 H -0.149859 0.187807 0.717577 0.034 Uiso 1 1 calc R U . . .
C52 C -0.2318(3) 0.2223(3) 0.7895(2) 0.0350(10) Uani 1 1 d . . . . .
H52 H -0.303277 0.171349 0.769623 0.042 Uiso 1 1 calc R U . . .
C53 C -0.2192(4) 0.2853(3) 0.8486(2) 0.0362(10) Uani 1 1 d . . . . .
H53 H -0.281859 0.278324 0.869917 0.043 Uiso 1 1 calc R U . . .
C54 C -0.1153(4) 0.3593(3) 0.8775(2) 0.0355(9) Uani 1 1 d . . . . .
H54 H -0.107588 0.401965 0.918972 0.043 Uiso 1 1 calc R U . . .
C55 C -0.0217(3) 0.3731(3) 0.8474(2) 0.0297(8) Uani 1 1 d . . . . .
C56 C 0.0893(4) 0.4557(4) 0.8807(2) 0.0431(11) Uani 1 1 d . . . . .
H56A H 0.135105 0.424569 0.894869 0.065 Uiso 1 1 calc R U . . .
H56B H 0.079798 0.496483 0.919927 0.065 Uiso 1 1 calc R U . . .
H56C H 0.125224 0.499924 0.848988 0.065 Uiso 1 1 calc R U . . .
C57 C 0.0265(3) 0.2155(3) 0.6712(2) 0.0249(8) Uani 1 1 d . . . . .
C58 C 0.0439(3) 0.1302(3) 0.6738(2) 0.0356(10) Uani 1 1 d . . . . .
H58 H 0.084483 0.128030 0.712519 0.043 Uiso 1 1 calc R U . . .
C59 C 0.0024(4) 0.0482(3) 0.6202(3) 0.0478(12) Uani 1 1 d . . . . .
H59 H 0.015201 -0.009323 0.622095 0.057 Uiso 1 1 calc R U . . .
C60 C -0.0573(4) 0.0508(3) 0.5646(2) 0.0460(12) Uani 1 1 d . . . . .
H60 H -0.087376 -0.005897 0.528397 0.055 Uiso 1 1 calc R U . . .
C61 C -0.0737(4) 0.1342(3) 0.5610(2) 0.0407(11) Uani 1 1 d . . . . .
H61 H -0.114508 0.134848 0.521835 0.049 Uiso 1 1 calc R U . . .
C62 C -0.0321(3) 0.2189(3) 0.6135(2) 0.0298(9) Uani 1 1 d . . . . .
C63 C -0.0523(4) 0.3086(3) 0.6064(2) 0.0375(10) Uani 1 1 d . . . . .
H63A H 0.017108 0.366408 0.601471 0.056 Uiso 1 1 calc R U . . .
H63B H -0.080975 0.327623 0.646397 0.056 Uiso 1 1 calc R U . . .
H63C H -0.106121 0.290458 0.566790 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3646(3) 0.8361(3) 0.7668(2) 0.0260(8) Uani 1 1 d . . . . .
H64A H 0.395612 0.841493 0.813128 0.031 Uiso 1 1 calc R U . . .
H64B H 0.419892 0.835559 0.737274 0.031 Uiso 1 1 calc R U . . .
C65 C 0.3508(3) 0.9307(3) 0.76354(18) 0.0231(8) Uani 1 1 d . . . . .
C66 C 0.4368(3) 1.0242(3) 0.7582(2) 0.0313(9) Uani 1 1 d . . . . .
H66 H 0.509500 1.031070 0.758354 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4181(4) 1.1066(3) 0.7528(2) 0.0409(11) Uani 1 1 d . . . . .
H67 H 0.477949 1.170165 0.749741 0.049 Uiso 1 1 calc R U . . .
C68 C 0.3123(4) 1.0976(3) 0.7519(2) 0.0414(11) Uani 1 1 d . . . . .
H68 H 0.299364 1.154163 0.746357 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2255(3) 1.0064(3) 0.7590(2) 0.0340(9) Uani 1 1 d . . . . .
H69 H 0.153321 1.000512 0.760087 0.041 Uiso 1 1 calc R U . . .
C70 C 0.2457(3) 0.9235(3) 0.76438(19) 0.0240(8) Uani 1 1 d . . . . .
C71 C 0.0229(3) 0.7857(3) 0.71758(19) 0.0236(8) Uani 1 1 d . . . . .
C72 C -0.0538(3) 0.8077(3) 0.7495(2) 0.0309(9) Uani 1 1 d . . . . .
H72 H -0.046926 0.820178 0.797038 0.037 Uiso 1 1 calc R U . . .
C73 C -0.1404(3) 0.8117(3) 0.7127(2) 0.0346(9) Uani 1 1 d . . . . .
H73 H -0.191783 0.827776 0.734849 0.041 Uiso 1 1 calc R U . . .
C74 C -0.1506(3) 0.7921(3) 0.6442(2) 0.0361(10) Uani 1 1 d . . . . .
H74 H -0.210442 0.793132 0.618565 0.043 Uiso 1 1 calc R U . . .
C75 C -0.0743(4) 0.7708(3) 0.6120(2) 0.0356(10) Uani 1 1 d . . . . .
H75 H -0.082543 0.757483 0.564453 0.043 Uiso 1 1 calc R U . . .
C76 C 0.0136(3) 0.7686(3) 0.6476(2) 0.0285(8) Uani 1 1 d . . . . .
C77 C 0.0967(4) 0.7496(4) 0.6098(2) 0.0492(13) Uani 1 1 d . . . . .
H77A H 0.103075 0.690882 0.622381 0.074 Uiso 1 1 calc R U . . .
H77B H 0.168616 0.810224 0.620779 0.074 Uiso 1 1 calc R U . . .
H77C H 0.072606 0.735273 0.561519 0.074 Uiso 1 1 calc R U . . .
C78 C 0.1132(3) 0.7940(3) 0.85359(19) 0.0245(8) Uani 1 1 d . . . . .
C79 C 0.1837(3) 0.8773(3) 0.9034(2) 0.0320(9) Uani 1 1 d . . . . .
H79 H 0.239411 0.936001 0.890941 0.038 Uiso 1 1 calc R U . . .
C80 C 0.1733(4) 0.8754(4) 0.9708(2) 0.0393(10) Uani 1 1 d . . . . .
H80 H 0.221895 0.931993 1.004259 0.047 Uiso 1 1 calc R U . . .
C81 C 0.0912(4) 0.7897(4) 0.9886(2) 0.0446(12) Uani 1 1 d . . . . .
H81 H 0.082857 0.787647 1.034479 0.054 Uiso 1 1 calc R U . . .
C82 C 0.0220(4) 0.7080(4) 0.9399(2) 0.0419(11) Uani 1 1 d . . . . .
H82 H -0.034135 0.650176 0.953112 0.050 Uiso 1 1 calc R U . . .
C83 C 0.0309(3) 0.7066(3) 0.8719(2) 0.0315(9) Uani 1 1 d . . . . .
C84 C -0.0454(4) 0.6149(3) 0.8204(2) 0.0422(11) Uani 1 1 d . . . . .
H84A H -0.105895 0.626395 0.801801 0.063 Uiso 1 1 calc R U . . .
H84B H -0.075509 0.554585 0.841504 0.063 Uiso 1 1 calc R U . . .
H84C H -0.004692 0.603979 0.784455 0.063 Uiso 1 1 calc R U . . .
O1 O 0.5495(2) 0.72785(19) 0.71003(11) 0.0233(5) Uani 1 1 d D . . . .
H1 H 0.5812(9) 0.6889(8) 0.7003(6) 0.028 Uiso 1 1 d D U . . .
O2 O 0.32135(18) 0.62139(17) 0.72358(12) 0.0187(5) Uani 1 1 d . . . . .
O3 O 0.0906(2) 0.54589(16) 0.70932(12) 0.0219(5) Uani 1 1 d D . . . .
H3A H 0.0734(10) 0.5365(9) 0.66624(17) 0.026 Uiso 1 1 d D U . . .
P1 P 0.45942(8) 0.71835(7) 0.54998(4) 0.02189(19) Uani 1 1 d . . . . .
P2 P 0.59437(7) 0.72676(7) 0.87810(4) 0.01957(18) Uani 1 1 d . . . . .
P3 P 0.08416(7) 0.32343(6) 0.74213(5) 0.02024(18) Uani 1 1 d . . . . .
P4 P 0.14333(7) 0.79458(6) 0.76718(5) 0.02001(18) Uani 1 1 d . . . . .
Pd1 Pd 0.39652(2) 0.65817(2) 0.63892(2) 0.01874(6) Uani 1 1 d D . . . .
Pd2 Pd 0.46117(2) 0.67813(2) 0.79465(2) 0.01797(6) Uani 1 1 d D . . . .
Pd3 Pd 0.19858(2) 0.47627(2) 0.72490(2) 0.01701(6) Uani 1 1 d D . . . .
Pd4 Pd 0.22656(2) 0.69905(2) 0.74037(2) 0.01766(6) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0084
0 0 -1 0.0318
0 1 0 0.0381
0 -1 0 0.0283
1 1 0 0.0368
-1 1 0 0.0551
-1 0 0 0.0722
1 0 0 0.0492
2 -5 2 0.0052
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
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
C2 C1 Pd1 117.4(3) . . ?
Pd1 C1 H1A 107.9 . . ?
Pd1 C1 H1B 107.9 . . ?
C3 C2 C1 122.3(4) . . ?
C7 C2 C1 119.7(3) . . ?
C7 C2 C3 118.0(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 121.3(4) . . ?
C2 C7 P1 111.7(3) . . ?
C6 C7 P1 126.9(3) . . ?
C9 C8 P1 116.5(3) . . ?
C13 C8 C9 119.6(4) . . ?
C13 C8 P1 123.0(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.8(5) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C8 C13 C12 119.4(5) . . ?
C8 C13 C14 122.5(4) . . ?
C12 C13 C14 118.1(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 117.5(3) . . ?
C20 C15 C16 119.8(4) . . ?
C20 C15 P1 122.5(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 116.9(4) . . ?
C15 C20 C21 124.5(4) . . ?
C19 C20 C21 118.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C23 C22 Pd2 112.3(2) . . ?
Pd2 C22 H22A 109.1 . . ?
Pd2 C22 H22B 109.1 . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 C28 118.4(4) . . ?
C28 C23 C22 117.3(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 P2 110.6(3) . . ?
C27 C28 C23 121.3(4) . . ?
C27 C28 P2 127.5(3) . . ?
C30 C29 C34 119.9(4) . . ?
C30 C29 P2 119.4(3) . . ?
C34 C29 P2 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(4) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C35 122.4(3) . . ?
C33 C34 C29 117.7(4) . . ?
C33 C34 C35 119.9(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P2 119.6(3) . . ?
C41 C36 C37 119.2(3) . . ?
C41 C36 P2 121.1(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 118.4(3) . . ?
C36 C41 C42 122.6(3) . . ?
C40 C41 C42 119.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C44 C43 Pd3 112.7(3) . . ?
Pd3 C43 H43A 109.0 . . ?
Pd3 C43 H43B 109.0 . . ?
C45 C44 C43 123.1(3) . . ?
C45 C44 C49 118.5(3) . . ?
C49 C44 C43 118.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C44 C49 P3 111.5(3) . . ?
C48 C49 C44 121.2(4) . . ?
C48 C49 P3 127.3(3) . . ?
C51 C50 C55 118.9(4) . . ?
C51 C50 P3 119.9(3) . . ?
C55 C50 P3 121.2(3) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.8(4) . . ?
C55 C54 H54 119.1 . . ?
C50 C55 C56 122.0(4) . . ?
C54 C55 C50 118.4(4) . . ?
C54 C55 C56 119.6(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 119.5(4) . . ?
C58 C57 P3 119.6(3) . . ?
C62 C57 P3 120.9(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.5(4) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.7(4) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 C63 122.6(3) . . ?
C61 C62 C57 118.1(4) . . ?
C61 C62 C63 119.3(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 H64A 108.1 . . ?
C65 C64 H64B 108.1 . . ?
C65 C64 Pd4 116.9(2) . . ?
Pd4 C64 H64A 108.1 . . ?
Pd4 C64 H64B 108.1 . . ?
C66 C65 C64 123.7(3) . . ?
C70 C65 C64 118.1(3) . . ?
C70 C65 C66 118.2(3) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.1(4) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.6 . . ?
C68 C69 C70 118.9(4) . . ?
C70 C69 H69 120.6 . . ?
C65 C70 C69 121.5(3) . . ?
C65 C70 P4 111.9(3) . . ?
C69 C70 P4 126.4(3) . . ?
C72 C71 C76 119.5(3) . . ?
C72 C71 P4 119.6(3) . . ?
C76 C71 P4 120.4(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(4) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(4) . . ?
C74 C73 H73 120.4 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.3(4) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(4) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C77 122.5(4) . . ?
C75 C76 C71 118.6(4) . . ?
C75 C76 C77 118.9(4) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C83 119.7(4) . . ?
C79 C78 P4 118.5(3) . . ?
C83 C78 P4 121.2(3) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.1(4) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.1(4) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(4) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 118.8 . . ?
C81 C82 C83 122.4(4) . . ?
C83 C82 H82 118.8 . . ?
C78 C83 C84 121.7(4) . . ?
C82 C83 C78 117.7(4) . . ?
C82 C83 C84 120.6(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Pd1 O1 H1 104.8(8) . . ?
Pd2 O1 H1 106.3(8) . . ?
Pd2 O1 Pd1 92.89(10) . . ?
Pd1 O2 Pd2 99.66(9) . . ?
Pd1 O2 Pd4 108.52(10) . . ?
Pd3 O2 Pd1 121.79(11) . . ?
Pd3 O2 Pd2 116.91(11) . . ?
Pd3 O2 Pd4 97.35(9) . . ?
Pd4 O2 Pd2 112.94(10) . . ?
Pd3 O3 H3A 106.8(8) . . ?
Pd3 O3 Pd4 91.77(9) . . ?
Pd4 O3 H3A 107.2(8) . . ?
C7 P1 C8 106.59(18) . . ?
C7 P1 C15 103.46(18) . . ?
C7 P1 Pd1 105.50(13) . . ?
C8 P1 Pd1 106.37(13) . . ?
C15 P1 C8 106.06(19) . . ?
C15 P1 Pd1 127.38(13) . . ?
C28 P2 C29 107.66(17) . . ?
C28 P2 C36 103.58(17) . . ?
C28 P2 Pd2 101.91(12) . . ?
C29 P2 Pd2 114.33(12) . . ?
C36 P2 C29 103.55(16) . . ?
C36 P2 Pd2 124.38(12) . . ?
C49 P3 C50 105.96(17) . . ?
C49 P3 C57 105.61(18) . . ?
C49 P3 Pd3 101.11(12) . . ?
C50 P3 Pd3 119.60(12) . . ?
C57 P3 C50 103.99(17) . . ?
C57 P3 Pd3 119.02(12) . . ?
C70 P4 C71 101.70(17) . . ?
C70 P4 C78 106.81(18) . . ?
C70 P4 Pd4 104.45(12) . . ?
C71 P4 C78 106.82(17) . . ?
C71 P4 Pd4 124.71(12) . . ?
C78 P4 Pd4 110.74(11) . . ?
C1 Pd1 O1 173.73(13) . . ?
C1 Pd1 O2 91.84(13) . . ?
C1 Pd1 P1 84.52(12) . . ?
C1 Pd1 Pd2 131.84(11) . . ?
O1 Pd1 Pd2 43.33(6) . . ?
O2 Pd1 O1 83.66(9) . . ?
O2 Pd1 P1 167.88(7) . . ?
O2 Pd1 Pd2 40.39(6) . . ?
P1 Pd1 O1 100.77(7) . . ?
P1 Pd1 Pd2 143.33(3) . . ?
C22 Pd2 O1 171.09(12) . . ?
C22 Pd2 O2 91.69(12) . . ?
C22 Pd2 P2 81.40(10) . . ?
C22 Pd2 Pd1 131.47(10) . . ?
O1 Pd2 P2 103.49(7) . . ?
O1 Pd2 Pd1 43.78(6) . . ?
O2 Pd2 O1 83.67(9) . . ?
O2 Pd2 P2 172.70(7) . . ?
O2 Pd2 Pd1 39.95(6) . . ?
P2 Pd2 Pd1 147.09(3) . . ?
C43 Pd3 O2 91.53(12) . . ?
C43 Pd3 O3 174.67(12) . . ?
C43 Pd3 P3 82.30(10) . . ?
C43 Pd3 Pd4 130.67(10) . . ?
O2 Pd3 O3 83.14(9) . . ?
O2 Pd3 P3 170.32(7) . . ?
O2 Pd3 Pd4 41.55(6) . . ?
O3 Pd3 P3 102.98(7) . . ?
O3 Pd3 Pd4 44.20(6) . . ?
P3 Pd3 Pd4 141.25(3) . . ?
C64 Pd4 O2 91.50(12) . . ?
C64 Pd4 O3 174.02(12) . . ?
C64 Pd4 P4 82.46(11) . . ?
C64 Pd4 Pd3 130.44(10) . . ?
O2 Pd4 O3 82.57(9) . . ?
O2 Pd4 P4 173.06(7) . . ?
O2 Pd4 Pd3 41.10(6) . . ?
O3 Pd4 P4 103.50(7) . . ?
O3 Pd4 Pd3 44.04(6) . . ?
P4 Pd4 Pd3 143.40(3) . . ?
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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(5) . ?
C1 Pd1 2.031(4) . ?
C2 C3 1.408(5) . ?
C2 C7 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(5) . ?
C7 P1 1.822(4) . ?
C8 C9 1.439(6) . ?
C8 C13 1.391(6) . ?
C8 P1 1.838(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(6) . ?
C13 C14 1.474(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(6) . ?
C15 C20 1.395(6) . ?
C15 P1 1.830(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.348(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(6) . ?
C20 C21 1.511(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.506(5) . ?
C22 Pd2 2.034(4) . ?
C23 C24 1.386(5) . ?
C23 C28 1.404(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C28 P2 1.821(4) . ?
C29 C30 1.375(5) . ?
C29 C34 1.411(6) . ?
C29 P2 1.834(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(5) . ?
C34 C35 1.500(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.403(5) . ?
C36 C41 1.395(5) . ?
C36 P2 1.834(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(5) . ?
C41 C42 1.503(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.494(5) . ?
C43 Pd3 2.036(3) . ?
C44 C45 1.394(5) . ?
C44 C49 1.395(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(5) . ?
C49 P3 1.810(4) . ?
C50 C51 1.403(5) . ?
C50 C55 1.410(5) . ?
C50 P3 1.836(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.365(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(6) . ?
C55 C56 1.505(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.396(5) . ?
C57 C62 1.403(6) . ?
C57 P3 1.835(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.361(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.401(6) . ?
C62 C63 1.497(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.507(5) . ?
C64 Pd4 2.041(3) . ?
C65 C66 1.390(5) . ?
C65 C70 1.389(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.373(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(5) . ?
C70 P4 1.816(4) . ?
C71 C72 1.391(5) . ?
C71 C76 1.398(5) . ?
C71 P4 1.822(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.370(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(5) . ?
C76 C77 1.507(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.402(6) . ?
C78 C83 1.407(5) . ?
C78 P4 1.828(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.389(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.373(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.396(6) . ?
C83 C84 1.500(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O1 H1 0.8697(10) . ?
O1 Pd1 2.202(2) . ?
O1 Pd2 2.184(2) . ?
O2 Pd1 2.070(2) . ?
O2 Pd2 2.089(2) . ?
O2 Pd3 2.070(2) . ?
O2 Pd4 2.088(2) . ?
O3 H3A 0.8698(10) . ?
O3 Pd3 2.172(2) . ?
O3 Pd4 2.178(2) . ?
P1 Pd1 2.1840(9) . ?
P2 Pd2 2.2033(9) . ?
P3 Pd3 2.2069(9) . ?
P4 Pd4 2.2037(9) . ?
Pd1 Pd2 3.1785(4) . ?
Pd3 Pd4 3.1227(3) . ?
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
C1 C2 C3 C4 -178.7(4) . . . . ?
C1 C2 C7 C6 179.7(4) . . . . ?
C1 C2 C7 P1 2.0(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C2 C7 P1 C8 -107.5(3) . . . . ?
C2 C7 P1 C15 140.9(3) . . . . ?
C2 C7 P1 Pd1 5.3(3) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C2 C7 P1 -177.2(3) . . . . ?
C3 C4 C5 C6 1.8(7) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C5 C6 C7 P1 177.0(3) . . . . ?
C6 C7 P1 C8 74.9(4) . . . . ?
C6 C7 P1 C15 -36.7(4) . . . . ?
C6 C7 P1 Pd1 -172.3(3) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C8 C13 C12 -4.3(6) . . . . ?
C9 C8 C13 C14 175.9(4) . . . . ?
C9 C8 P1 C7 22.3(4) . . . . ?
C9 C8 P1 C15 132.1(3) . . . . ?
C9 C8 P1 Pd1 -89.9(3) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 -1.5(8) . . . . ?
C11 C12 C13 C8 3.8(7) . . . . ?
C11 C12 C13 C14 -176.4(5) . . . . ?
C13 C8 C9 C10 2.4(6) . . . . ?
C13 C8 P1 C7 -167.8(4) . . . . ?
C13 C8 P1 C15 -58.1(4) . . . . ?
C13 C8 P1 Pd1 79.9(4) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C15 C20 C19 -2.8(6) . . . . ?
C16 C15 C20 C21 174.4(4) . . . . ?
C16 C15 P1 C7 78.9(3) . . . . ?
C16 C15 P1 C8 -33.1(4) . . . . ?
C16 C15 P1 Pd1 -159.2(3) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C15 2.3(6) . . . . ?
C18 C19 C20 C21 -175.1(4) . . . . ?
C20 C15 C16 C17 2.0(7) . . . . ?
C20 C15 P1 C7 -96.6(3) . . . . ?
C20 C15 P1 C8 151.5(3) . . . . ?
C20 C15 P1 Pd1 25.4(4) . . . . ?
C22 C23 C24 C25 -177.8(3) . . . . ?
C22 C23 C28 C27 179.0(3) . . . . ?
C22 C23 C28 P2 7.4(4) . . . . ?
C23 C24 C25 C26 -1.9(6) . . . . ?
C23 C28 P2 C29 -100.4(3) . . . . ?
C23 C28 P2 C36 150.3(3) . . . . ?
C23 C28 P2 Pd2 20.2(3) . . . . ?
C24 C23 C28 C27 1.0(5) . . . . ?
C24 C23 C28 P2 -170.6(3) . . . . ?
C24 C25 C26 C27 2.6(6) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C26 C27 C28 C23 -0.3(6) . . . . ?
C26 C27 C28 P2 169.8(3) . . . . ?
C27 C28 P2 C29 88.7(3) . . . . ?
C27 C28 P2 C36 -20.6(4) . . . . ?
C27 C28 P2 Pd2 -150.7(3) . . . . ?
C28 C23 C24 C25 0.1(6) . . . . ?
C29 C30 C31 C32 -0.8(7) . . . . ?
C30 C29 C34 C33 -1.1(6) . . . . ?
C30 C29 C34 C35 178.5(4) . . . . ?
C30 C29 P2 C28 -8.7(4) . . . . ?
C30 C29 P2 C36 100.5(3) . . . . ?
C30 C29 P2 Pd2 -121.2(3) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 C29 0.1(6) . . . . ?
C32 C33 C34 C35 -179.4(4) . . . . ?
C34 C29 C30 C31 1.5(6) . . . . ?
C34 C29 P2 C28 170.0(3) . . . . ?
C34 C29 P2 C36 -80.7(3) . . . . ?
C34 C29 P2 Pd2 57.6(3) . . . . ?
C36 C37 C38 C39 -2.3(6) . . . . ?
C37 C36 C41 C40 2.0(5) . . . . ?
C37 C36 C41 C42 -176.9(4) . . . . ?
C37 C36 P2 C28 100.0(3) . . . . ?
C37 C36 P2 C29 -12.3(3) . . . . ?
C37 C36 P2 Pd2 -145.0(2) . . . . ?
C37 C38 C39 C40 2.3(7) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C36 -2.0(6) . . . . ?
C39 C40 C41 C42 177.0(4) . . . . ?
C41 C36 C37 C38 0.1(6) . . . . ?
C41 C36 P2 C28 -76.8(3) . . . . ?
C41 C36 P2 C29 170.9(3) . . . . ?
C41 C36 P2 Pd2 38.2(4) . . . . ?
C43 C44 C45 C46 -179.0(4) . . . . ?
C43 C44 C49 C48 179.5(4) . . . . ?
C43 C44 C49 P3 -1.7(4) . . . . ?
C44 C45 C46 C47 -1.8(7) . . . . ?
C44 C49 P3 C50 -148.0(3) . . . . ?
C44 C49 P3 C57 102.0(3) . . . . ?
C44 C49 P3 Pd3 -22.6(3) . . . . ?
C45 C44 C49 C48 -1.1(6) . . . . ?
C45 C44 C49 P3 177.7(3) . . . . ?
C45 C46 C47 C48 1.5(7) . . . . ?
C46 C47 C48 C49 -0.9(7) . . . . ?
C47 C48 C49 C44 0.8(7) . . . . ?
C47 C48 C49 P3 -177.8(4) . . . . ?
C48 C49 P3 C50 30.6(4) . . . . ?
C48 C49 P3 C57 -79.3(4) . . . . ?
C48 C49 P3 Pd3 156.1(4) . . . . ?
C49 C44 C45 C46 1.6(6) . . . . ?
C50 C51 C52 C53 -0.7(6) . . . . ?
C51 C50 C55 C54 0.5(5) . . . . ?
C51 C50 C55 C56 179.9(4) . . . . ?
C51 C50 P3 C49 -118.0(3) . . . . ?
C51 C50 P3 C57 -6.9(3) . . . . ?
C51 C50 P3 Pd3 128.9(3) . . . . ?
C51 C52 C53 C54 0.0(6) . . . . ?
C52 C53 C54 C55 1.0(6) . . . . ?
C53 C54 C55 C50 -1.2(6) . . . . ?
C53 C54 C55 C56 179.3(4) . . . . ?
C55 C50 C51 C52 0.4(5) . . . . ?
C55 C50 P3 C49 64.5(3) . . . . ?
C55 C50 P3 C57 175.6(3) . . . . ?
C55 C50 P3 Pd3 -48.6(3) . . . . ?
C57 C58 C59 C60 -0.7(7) . . . . ?
C58 C57 C62 C61 1.7(6) . . . . ?
C58 C57 C62 C63 -178.9(4) . . . . ?
C58 C57 P3 C49 9.2(4) . . . . ?
C58 C57 P3 C50 -102.1(3) . . . . ?
C58 C57 P3 Pd3 121.8(3) . . . . ?
C58 C59 C60 C61 1.6(7) . . . . ?
C59 C60 C61 C62 -0.8(7) . . . . ?
C60 C61 C62 C57 -0.9(6) . . . . ?
C60 C61 C62 C63 179.6(4) . . . . ?
C62 C57 C58 C59 -0.9(6) . . . . ?
C62 C57 P3 C49 -169.0(3) . . . . ?
C62 C57 P3 C50 79.7(3) . . . . ?
C62 C57 P3 Pd3 -56.4(3) . . . . ?
C64 C65 C66 C67 177.4(4) . . . . ?
C64 C65 C70 C69 -177.5(4) . . . . ?
C64 C65 C70 P4 -1.5(4) . . . . ?
C65 C66 C67 C68 -0.7(7) . . . . ?
C65 C70 P4 C71 -145.8(3) . . . . ?
C65 C70 P4 C78 102.4(3) . . . . ?
C65 C70 P4 Pd4 -15.0(3) . . . . ?
C66 C65 C70 C69 1.1(6) . . . . ?
C66 C65 C70 P4 177.0(3) . . . . ?
C66 C67 C68 C69 2.5(7) . . . . ?
C67 C68 C69 C70 -2.5(7) . . . . ?
C68 C69 C70 C65 0.7(6) . . . . ?
C68 C69 C70 P4 -174.7(3) . . . . ?
C69 C70 P4 C71 29.9(4) . . . . ?
C69 C70 P4 C78 -81.9(4) . . . . ?
C69 C70 P4 Pd4 160.8(3) . . . . ?
C70 C65 C66 C67 -1.1(6) . . . . ?
C71 C72 C73 C74 1.0(6) . . . . ?
C72 C71 C76 C75 -2.1(6) . . . . ?
C72 C71 C76 C77 176.8(4) . . . . ?
C72 C71 P4 C70 -94.4(3) . . . . ?
C72 C71 P4 C78 17.4(4) . . . . ?
C72 C71 P4 Pd4 148.6(3) . . . . ?
C72 C73 C74 C75 -1.4(6) . . . . ?
C73 C74 C75 C76 0.1(6) . . . . ?
C74 C75 C76 C71 1.7(6) . . . . ?
C74 C75 C76 C77 -177.3(4) . . . . ?
C76 C71 C72 C73 0.8(6) . . . . ?
C76 C71 P4 C70 78.1(3) . . . . ?
C76 C71 P4 C78 -170.1(3) . . . . ?
C76 C71 P4 Pd4 -38.8(4) . . . . ?
C78 C79 C80 C81 -0.5(6) . . . . ?
C79 C78 C83 C82 1.3(5) . . . . ?
C79 C78 C83 C84 -179.1(4) . . . . ?
C79 C78 P4 C70 -13.1(3) . . . . ?
C79 C78 P4 C71 -121.3(3) . . . . ?
C79 C78 P4 Pd4 100.0(3) . . . . ?
C79 C80 C81 C82 0.5(6) . . . . ?
C80 C81 C82 C83 0.4(7) . . . . ?
C81 C82 C83 C78 -1.3(6) . . . . ?
C81 C82 C83 C84 179.1(4) . . . . ?
C83 C78 C79 C80 -0.4(6) . . . . ?
C83 C78 P4 C70 175.6(3) . . . . ?
C83 C78 P4 C71 67.4(3) . . . . ?
C83 C78 P4 Pd4 -71.2(3) . . . . ?
P1 C8 C9 C10 172.7(4) . . . . ?
P1 C8 C13 C12 -173.8(3) . . . . ?
P1 C8 C13 C14 6.4(6) . . . . ?
P1 C15 C16 C17 -173.6(4) . . . . ?
P1 C15 C20 C19 172.6(3) . . . . ?
P1 C15 C20 C21 -10.2(6) . . . . ?
P2 C29 C30 C31 -179.7(3) . . . . ?
P2 C29 C34 C33 -179.9(3) . . . . ?
P2 C29 C34 C35 -0.3(5) . . . . ?
P2 C36 C37 C38 -176.7(3) . . . . ?
P2 C36 C41 C40 178.8(3) . . . . ?
P2 C36 C41 C42 -0.1(5) . . . . ?
P3 C50 C51 C52 -177.1(3) . . . . ?
P3 C50 C55 C54 178.0(3) . . . . ?
P3 C50 C55 C56 -2.6(5) . . . . ?
P3 C57 C58 C59 -179.1(3) . . . . ?
P3 C57 C62 C61 179.8(3) . . . . ?
P3 C57 C62 C63 -0.7(5) . . . . ?
P4 C71 C72 C73 173.4(3) . . . . ?
P4 C71 C76 C75 -174.6(3) . . . . ?
P4 C71 C76 C77 4.3(5) . . . . ?
P4 C78 C79 C80 -171.8(3) . . . . ?
P4 C78 C83 C82 172.4(3) . . . . ?
P4 C78 C83 C84 -8.0(5) . . . . ?
Pd1 C1 C2 C3 169.6(3) . . . . ?
Pd1 C1 C2 C7 -9.5(5) . . . . ?
Pd2 C22 C23 C24 141.9(3) . . . . ?
Pd2 C22 C23 C28 -36.0(4) . . . . ?
Pd3 C43 C44 C45 -150.1(3) . . . . ?
Pd3 C43 C44 C49 29.2(4) . . . . ?
Pd4 C64 C65 C66 -158.2(3) . . . . ?
Pd4 C64 C65 C70 20.2(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0140 0.0013 0.9958 0.0494 -0.0565 0.0178
-0.0140 -0.0013 -0.9958 -0.0494 0.0565 -0.0178
-0.0024 1.0029 -0.0192 0.0352 0.0343 0.1069
0.0024 -1.0029 0.0192 -0.0352 -0.0343 -0.1069
0.9978 1.0101 -0.0625 0.1404 0.1053 0.1129
-1.0026 0.9957 0.0240 -0.0700 -0.0367 0.1009
-1.0002 -0.0072 0.0433 -0.1052 -0.0710 -0.0060
1.0002 0.0072 -0.0433 0.1052 0.0710 0.0060
2.0405 -4.9975 2.0014 0.1331 -0.1427 -0.4870
