data_pd8as3-1
_audit_creation_method 'SHELXL-2014/7'
_chemical_name_systematic         ?
_chemical_name_common             
;
palladium arsenid
;
_chemical_formula_moiety          ?
_chemical_formula_sum	        'As3 Pd8'
_chemical_formula_weight	1075.960

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'As'  'As'   0.0499   2.0058
 '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'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            147
_space_group_name_H-M_alt         'P -3'
_space_group_name_Hall            '-P 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.
;
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 
_cell_length_a                    7.4261(4)
_cell_length_b                    7.4261(4)
_cell_length_c                    10.3097(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      492.38(7)
_cell_formula_units_Z             3
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     595
_cell_measurement_theta_min       6.3190
_cell_measurement_theta_max       30.0360
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     10.886         
_exptl_crystal_F_000              1401
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     36.277
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_T_min   0.52660
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type   'Xcalibur, Eos'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  16.2096
_diffrn_reflns_number             1512
_diffrn_reflns_av_unetI/netI      0.0566
_diffrn_reflns_av_R_equivalents   0.0307
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        3
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.168
_diffrn_reflns_theta_max          28.497
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              833
_reflns_number_gt                 699
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2006)'
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0102P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      'direct methods'
_atom_sites_solution_secondary    'direct methods'
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          833
_refine_ls_number_parameters      51
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0471
_refine_ls_R_factor_gt            0.0341
_refine_ls_wR_factor_ref          0.0571
_refine_ls_wR_factor_gt           0.0534
_refine_ls_goodness_of_fit_ref    0.994
_refine_ls_restrained_S_all       0.994
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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 0.0000 0.0000 0.26512(14) 0.0056(3) Uani 1 3 d S T P . .
Pd2 Pd 0.6667 0.3333 0.26230(13) 0.0057(3) Uani 1 3 d S T P . .
Pd3 Pd 0.33483(13) 0.08585(13) 0.09270(8) 0.00504(18) Uani 1 1 d . . . . .
Pd4 Pd 0.34479(13) 0.29128(13) 0.42723(8) 0.00621(19) Uani 1 1 d . . . . .
Pd5 Pd 0.33518(13) 0.43947(13) 0.18112(7) 0.00497(19) Uani 1 1 d . . . . .
Pd6 Pd 0.3333 0.6667 0.41022(13) 0.0052(3) Uani 1 3 d S T P . .
As3 As 0.01702(17) 0.34594(17) 0.32865(10) 0.0053(2) Uani 1 1 d . . . . .
As2 As 0.3333 0.6667 0.00433(18) 0.0053(4) Uani 1 3 d S T P . .
As1 As 0.0000 0.0000 0.0000 0.0055(5) Uani 1 6 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 As3 2.5923(11) 3 ?
Pd1 As3 2.5923(11) 2 ?
Pd1 As3 2.5923(11) . ?
Pd1 As1 2.7333(14) . ?
Pd1 Pd3 2.8572(12) 3 ?
Pd1 Pd3 2.8572(12) . ?
Pd1 Pd3 2.8572(12) 2 ?
Pd1 Pd4 2.9137(12) 2 ?
Pd1 Pd4 2.9137(12) 3 ?
Pd1 Pd4 2.9137(12) . ?
Pd1 Pd5 3.0778(9) . ?
Pd1 Pd5 3.0778(9) 2 ?
Pd2 As3 2.6462(12) 1_655 ?
Pd2 As3 2.6462(12) 3 ?
Pd2 As3 2.6462(12) 2_665 ?
Pd2 As2 2.749(2) 4_665 ?
Pd2 Pd4 2.8206(12) 3_665 ?
Pd2 Pd4 2.8206(12) 2_655 ?
Pd2 Pd4 2.8206(12) . ?
Pd2 Pd3 2.8247(12) 2_655 ?
Pd2 Pd3 2.8247(12) . ?
Pd2 Pd3 2.8247(12) 3_665 ?
Pd2 Pd5 3.0531(9) 2_655 ?
Pd2 Pd5 3.0531(9) 3_665 ?
Pd3 As1 2.4325(8) . ?
Pd3 As2 2.4335(11) 4_665 ?
Pd3 As3 2.5436(13) 3 ?
Pd3 Pd5 2.7785(12) . ?
Pd3 Pd5 2.8286(11) 2_655 ?
Pd3 Pd5 2.8610(12) 3 ?
Pd3 Pd5 2.9130(11) 5 ?
Pd3 Pd3 2.9423(12) 6 ?
Pd3 Pd3 2.9423(12) 5 ?
Pd4 As3 2.4532(14) 3 ?
Pd4 As3 2.5319(14) 5_556 ?
Pd4 Pd5 2.7807(12) . ?
Pd4 As3 2.7901(14) 2_665 ?
Pd4 Pd6 2.8059(12) 4_666 ?
Pd4 Pd4 2.8193(11) 6_556 ?
Pd4 Pd4 2.8193(11) 5_556 ?
Pd4 Pd6 2.8366(8) . ?
Pd4 As3 2.8479(14) . ?
Pd4 Pd4 3.1669(17) 4_666 ?
Pd5 As2 2.4884(16) . ?
Pd5 As3 2.5956(14) . ?
Pd5 As3 2.6089(14) 2_665 ?
Pd5 Pd3 2.8286(12) 3_665 ?
Pd5 Pd3 2.8610(12) 2 ?
Pd5 Pd6 2.9067(13) . ?
Pd5 Pd3 2.9130(11) 6 ?
Pd5 Pd5 2.9343(14) 3_565 ?
Pd5 Pd5 2.9343(14) 2_665 ?
Pd6 As3 2.5106(12) 2_665 ?
Pd6 As3 2.5106(12) . ?
Pd6 As3 2.5106(12) 3_565 ?
Pd6 Pd4 2.8059(12) 5_566 ?
Pd6 Pd4 2.8059(12) 6_556 ?
Pd6 Pd4 2.8059(12) 4_666 ?
Pd6 Pd4 2.8366(8) 3_565 ?
Pd6 Pd4 2.8366(8) 2_665 ?
Pd6 Pd5 2.9067(13) 3_565 ?
Pd6 Pd5 2.9067(13) 2_665 ?
As3 Pd4 2.4533(14) 2 ?
As3 Pd4 2.5319(14) 6_556 ?
As3 Pd3 2.5435(13) 2 ?
As3 Pd5 2.6089(14) 3_565 ?
As3 Pd2 2.6462(12) 1_455 ?
As3 Pd4 2.7901(14) 3_565 ?
As2 Pd3 2.4335(11) 5_565 ?
As2 Pd3 2.4336(11) 4_665 ?
As2 Pd3 2.4336(11) 6 ?
As2 Pd5 2.4884(16) 2_665 ?
As2 Pd5 2.4884(16) 3_565 ?
As2 Pd2 2.749(2) 4_665 ?
As1 Pd3 2.4325(8) 4 ?
As1 Pd3 2.4325(8) 6 ?
As1 Pd3 2.4325(8) 3 ?
As1 Pd3 2.4325(8) 5 ?
As1 Pd3 2.4325(8) 2 ?
As1 Pd1 2.7333(14) 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
As3 Pd1 As3 113.84(3) 3 2 ?
As3 Pd1 As3 113.84(3) 3 . ?
As3 Pd1 As3 113.84(3) 2 . ?
As3 Pd1 As1 104.64(4) 3 . ?
As3 Pd1 As1 104.64(4) 2 . ?
As3 Pd1 As1 104.64(4) . . ?
As3 Pd1 Pd3 109.29(3) 3 3 ?
As3 Pd1 Pd3 55.39(3) 2 3 ?
As3 Pd1 Pd3 135.18(4) . 3 ?
As1 Pd1 Pd3 51.53(3) . 3 ?
As3 Pd1 Pd3 55.39(3) 3 . ?
As3 Pd1 Pd3 135.18(4) 2 . ?
As3 Pd1 Pd3 109.29(3) . . ?
As1 Pd1 Pd3 51.53(3) . . ?
Pd3 Pd1 Pd3 85.38(4) 3 . ?
As3 Pd1 Pd3 135.18(4) 3 2 ?
As3 Pd1 Pd3 109.29(3) 2 2 ?
As3 Pd1 Pd3 55.39(3) . 2 ?
As1 Pd1 Pd3 51.53(3) . 2 ?
Pd3 Pd1 Pd3 85.38(4) 3 2 ?
Pd3 Pd1 Pd3 85.38(4) . 2 ?
As3 Pd1 Pd4 130.06(6) 3 2 ?
As3 Pd1 Pd4 61.97(3) 2 2 ?
As3 Pd1 Pd4 52.52(3) . 2 ?
As1 Pd1 Pd4 125.00(3) . 2 ?
Pd3 Pd1 Pd4 105.90(2) 3 2 ?
Pd3 Pd1 Pd4 161.62(3) . 2 ?
Pd3 Pd1 Pd4 81.23(2) 2 2 ?
As3 Pd1 Pd4 61.97(3) 3 3 ?
As3 Pd1 Pd4 52.52(3) 2 3 ?
As3 Pd1 Pd4 130.06(6) . 3 ?
As1 Pd1 Pd4 125.00(3) . 3 ?
Pd3 Pd1 Pd4 81.23(2) 3 3 ?
Pd3 Pd1 Pd4 105.90(2) . 3 ?
Pd3 Pd1 Pd4 161.62(3) 2 3 ?
Pd4 Pd1 Pd4 90.37(4) 2 3 ?
As3 Pd1 Pd4 52.52(3) 3 . ?
As3 Pd1 Pd4 130.06(6) 2 . ?
As3 Pd1 Pd4 61.97(3) . . ?
As1 Pd1 Pd4 125.00(3) . . ?
Pd3 Pd1 Pd4 161.62(2) 3 . ?
Pd3 Pd1 Pd4 81.23(2) . . ?
Pd3 Pd1 Pd4 105.90(2) 2 . ?
Pd4 Pd1 Pd4 90.37(4) 2 . ?
Pd4 Pd1 Pd4 90.37(4) 3 . ?
As3 Pd1 Pd5 80.83(3) 3 . ?
As3 Pd1 Pd5 164.85(3) 2 . ?
As3 Pd1 Pd5 53.66(3) . . ?
As1 Pd1 Pd5 73.66(3) . . ?
Pd3 Pd1 Pd5 125.17(5) 3 . ?
Pd3 Pd1 Pd5 55.68(3) . . ?
Pd3 Pd1 Pd5 57.49(3) 2 . ?
Pd4 Pd1 Pd5 106.18(2) 2 . ?
Pd4 Pd1 Pd5 140.88(3) 3 . ?
Pd4 Pd1 Pd5 55.22(2) . . ?
As3 Pd1 Pd5 164.85(3) 3 2 ?
As3 Pd1 Pd5 53.66(3) 2 2 ?
As3 Pd1 Pd5 80.83(3) . 2 ?
As1 Pd1 Pd5 73.66(3) . 2 ?
Pd3 Pd1 Pd5 57.49(3) 3 2 ?
Pd3 Pd1 Pd5 125.17(5) . 2 ?
Pd3 Pd1 Pd5 55.68(3) 2 2 ?
Pd4 Pd1 Pd5 55.22(2) 2 2 ?
Pd4 Pd1 Pd5 106.18(2) 3 2 ?
Pd4 Pd1 Pd5 140.88(3) . 2 ?
Pd5 Pd1 Pd5 112.41(3) . 2 ?
As3 Pd2 As3 113.56(3) 1_655 3 ?
As3 Pd2 As3 113.56(3) 1_655 2_665 ?
As3 Pd2 As3 113.56(3) 3 2_665 ?
As3 Pd2 As2 104.98(4) 1_655 4_665 ?
As3 Pd2 As2 104.98(4) 3 4_665 ?
As3 Pd2 As2 104.98(4) 2_665 4_665 ?
As3 Pd2 Pd4 61.28(3) 1_655 3_665 ?
As3 Pd2 Pd4 127.72(6) 3 3_665 ?
As3 Pd2 Pd4 53.21(3) 2_665 3_665 ?
As2 Pd2 Pd4 127.07(3) 4_665 3_665 ?
As3 Pd2 Pd4 53.21(3) 1_655 2_655 ?
As3 Pd2 Pd4 61.28(3) 3 2_655 ?
As3 Pd2 Pd4 127.73(6) 2_665 2_655 ?
As2 Pd2 Pd4 127.07(3) 4_665 2_655 ?
Pd4 Pd2 Pd4 87.41(4) 3_665 2_655 ?
As3 Pd2 Pd4 127.72(6) 1_655 . ?
As3 Pd2 Pd4 53.21(3) 3 . ?
As3 Pd2 Pd4 61.28(3) 2_665 . ?
As2 Pd2 Pd4 127.07(3) 4_665 . ?
Pd4 Pd2 Pd4 87.41(4) 3_665 . ?
Pd4 Pd2 Pd4 87.41(4) 2_655 . ?
As3 Pd2 Pd3 55.30(3) 1_655 2_655 ?
As3 Pd2 Pd3 110.12(3) 3 2_655 ?
As3 Pd2 Pd3 134.87(4) 2_665 2_655 ?
As2 Pd2 Pd3 51.76(3) 4_665 2_655 ?
Pd4 Pd2 Pd3 106.01(2) 3_665 2_655 ?
Pd4 Pd2 Pd3 83.44(2) 2_655 2_655 ?
Pd4 Pd2 Pd3 163.32(2) . 2_655 ?
As3 Pd2 Pd3 134.87(4) 1_655 . ?
As3 Pd2 Pd3 55.29(3) 3 . ?
As3 Pd2 Pd3 110.12(3) 2_665 . ?
As2 Pd2 Pd3 51.75(3) 4_665 . ?
Pd4 Pd2 Pd3 163.32(2) 3_665 . ?
Pd4 Pd2 Pd3 106.01(2) 2_655 . ?
Pd4 Pd2 Pd3 83.44(2) . . ?
Pd3 Pd2 Pd3 85.71(4) 2_655 . ?
As3 Pd2 Pd3 110.12(3) 1_655 3_665 ?
As3 Pd2 Pd3 134.87(4) 3 3_665 ?
As3 Pd2 Pd3 55.29(3) 2_665 3_665 ?
As2 Pd2 Pd3 51.75(3) 4_665 3_665 ?
Pd4 Pd2 Pd3 83.44(2) 3_665 3_665 ?
Pd4 Pd2 Pd3 163.32(2) 2_655 3_665 ?
Pd4 Pd2 Pd3 106.01(2) . 3_665 ?
Pd3 Pd2 Pd3 85.71(4) 2_655 3_665 ?
Pd3 Pd2 Pd3 85.71(4) . 3_665 ?
As3 Pd2 Pd5 80.47(3) 1_655 2_655 ?
As3 Pd2 Pd5 53.91(3) 3 2_655 ?
As3 Pd2 Pd5 165.27(3) 2_665 2_655 ?
As2 Pd2 Pd5 74.09(3) 4_665 2_655 ?
Pd4 Pd2 Pd5 139.11(3) 3_665 2_655 ?
Pd4 Pd2 Pd5 56.34(2) 2_655 2_655 ?
Pd4 Pd2 Pd5 107.09(2) . 2_655 ?
Pd3 Pd2 Pd5 56.26(3) 2_655 2_655 ?
Pd3 Pd2 Pd5 57.37(3) . 2_655 ?
Pd3 Pd2 Pd5 125.84(5) 3_665 2_655 ?
As3 Pd2 Pd5 53.91(3) 1_655 3_665 ?
As3 Pd2 Pd5 165.27(3) 3 3_665 ?
As3 Pd2 Pd5 80.47(3) 2_665 3_665 ?
As2 Pd2 Pd5 74.09(3) 4_665 3_665 ?
Pd4 Pd2 Pd5 56.34(2) 3_665 3_665 ?
Pd4 Pd2 Pd5 107.09(2) 2_655 3_665 ?
Pd4 Pd2 Pd5 139.11(3) . 3_665 ?
Pd3 Pd2 Pd5 57.37(3) 2_655 3_665 ?
Pd3 Pd2 Pd5 125.84(5) . 3_665 ?
Pd3 Pd2 Pd5 56.26(3) 3_665 3_665 ?
Pd5 Pd2 Pd5 112.79(2) 2_655 3_665 ?
As1 Pd3 As2 123.56(5) . 4_665 ?
As1 Pd3 As3 115.80(4) . 3 ?
As2 Pd3 As3 118.61(6) 4_665 3 ?
As1 Pd3 Pd5 83.94(3) . . ?
As2 Pd3 Pd5 84.21(3) 4_665 . ?
As3 Pd3 Pd5 87.81(4) 3 . ?
As1 Pd3 Pd2 149.16(4) . . ?
As2 Pd3 Pd2 62.52(5) 4_665 . ?
As3 Pd3 Pd2 58.79(4) 3 . ?
Pd5 Pd3 Pd2 66.03(2) . . ?
As1 Pd3 Pd5 141.17(4) . 2_655 ?
As2 Pd3 Pd5 83.13(3) 4_665 2_655 ?
As3 Pd3 Pd5 57.82(3) 3 2_655 ?
Pd5 Pd3 Pd5 130.19(4) . 2_655 ?
Pd2 Pd3 Pd5 65.38(2) . 2_655 ?
As1 Pd3 Pd1 61.61(3) . . ?
As2 Pd3 Pd1 149.76(4) 4_665 . ?
As3 Pd3 Pd1 57.01(4) 3 . ?
Pd5 Pd3 Pd1 66.19(2) . . ?
Pd2 Pd3 Pd1 97.98(4) . . ?
Pd5 Pd3 Pd1 110.79(3) 2_655 . ?
As1 Pd3 Pd5 82.19(3) . 3 ?
As2 Pd3 Pd5 141.54(4) 4_665 3 ?
As3 Pd3 Pd5 57.04(3) 3 3 ?
Pd5 Pd3 Pd5 130.21(4) . 3 ?
Pd2 Pd3 Pd5 111.38(3) . 3 ?
Pd5 Pd3 Pd5 62.09(4) 2_655 3 ?
Pd1 Pd3 Pd5 65.13(2) . 3 ?
As1 Pd3 Pd5 81.10(3) . 5 ?
As2 Pd3 Pd5 54.59(5) 4_665 5 ?
As3 Pd3 Pd5 154.84(5) 3 5 ?
Pd5 Pd3 Pd5 113.54(3) . 5 ?
Pd2 Pd3 Pd5 116.35(4) . 5 ?
Pd5 Pd3 Pd5 97.18(3) 2_655 5 ?
Pd1 Pd3 Pd5 142.69(4) . 5 ?
Pd5 Pd3 Pd5 111.10(3) 3 5 ?
As1 Pd3 Pd3 52.787(11) . 6 ?
As2 Pd3 Pd3 73.39(4) 4_665 6 ?
As3 Pd3 Pd3 146.45(5) 3 6 ?
Pd5 Pd3 Pd3 61.14(3) . 6 ?
Pd2 Pd3 Pd3 112.70(3) . 6 ?
Pd5 Pd3 Pd3 153.09(4) 2_655 6 ?
Pd1 Pd3 Pd3 96.12(2) . 6 ?
Pd5 Pd3 Pd3 133.99(3) 3 6 ?
Pd5 Pd3 Pd3 58.50(3) 5 6 ?
As1 Pd3 Pd3 52.787(11) . 5 ?
As2 Pd3 Pd3 110.02(6) 4_665 5 ?
As3 Pd3 Pd3 117.28(4) 3 5 ?
Pd5 Pd3 Pd3 135.65(3) . 5 ?
Pd2 Pd3 Pd3 157.99(3) . 5 ?
Pd5 Pd3 Pd3 93.80(3) 2_655 5 ?
Pd1 Pd3 Pd3 96.12(2) . 5 ?
Pd5 Pd3 Pd3 60.24(2) 3 5 ?
Pd5 Pd3 Pd3 56.65(3) 5 5 ?
Pd3 Pd3 Pd3 82.36(4) 6 5 ?
As3 Pd4 As3 120.71(5) 3 5_556 ?
As3 Pd4 Pd5 89.57(4) 3 . ?
As3 Pd4 Pd5 149.62(5) 5_556 . ?
As3 Pd4 As3 115.07(5) 3 2_665 ?
As3 Pd4 As3 107.15(4) 5_556 2_665 ?
Pd5 Pd4 As3 55.85(3) . 2_665 ?
As3 Pd4 Pd6 89.54(4) 3 4_666 ?
As3 Pd4 Pd6 55.83(4) 5_556 4_666 ?
Pd5 Pd4 Pd6 133.62(4) . 4_666 ?
As3 Pd4 Pd6 83.12(3) 2_665 4_666 ?
As3 Pd4 Pd4 132.05(3) 3 6_556 ?
As3 Pd4 Pd4 54.25(4) 5_556 6_556 ?
Pd5 Pd4 Pd4 104.87(4) . 6_556 ?
As3 Pd4 Pd4 110.68(4) 2_665 6_556 ?
Pd6 Pd4 Pd4 109.72(5) 4_666 6_556 ?
As3 Pd4 Pd4 56.89(3) 3 5_556 ?
As3 Pd4 Pd4 64.04(4) 5_556 5_556 ?
Pd5 Pd4 Pd4 145.61(4) . 5_556 ?
As3 Pd4 Pd4 141.53(4) 2_665 5_556 ?
Pd6 Pd4 Pd4 60.57(3) 4_666 5_556 ?
Pd4 Pd4 Pd4 94.30(4) 6_556 5_556 ?
As3 Pd4 Pd2 59.75(3) 3 . ?
As3 Pd4 Pd2 129.13(5) 5_556 . ?
Pd5 Pd4 Pd2 66.06(3) . . ?
As3 Pd4 Pd2 56.28(3) 2_665 . ?
Pd6 Pd4 Pd2 73.75(4) 4_666 . ?
Pd4 Pd4 Pd2 166.59(3) 6_556 . ?
Pd4 Pd4 Pd2 98.52(3) 5_556 . ?
As3 Pd4 Pd6 151.70(5) 3 . ?
As3 Pd4 Pd6 87.31(4) 5_556 . ?
Pd5 Pd4 Pd6 62.31(4) . . ?
As3 Pd4 Pd6 52.99(3) 2_665 . ?
Pd6 Pd4 Pd6 111.72(3) 4_666 . ?
Pd4 Pd4 Pd6 59.48(3) 6_556 . ?
Pd4 Pd4 Pd6 149.95(5) 5_556 . ?
Pd2 Pd4 Pd6 107.10(3) . . ?
As3 Pd4 As3 109.85(5) 3 . ?
As3 Pd4 As3 107.15(5) 5_556 . ?
Pd5 Pd4 As3 54.91(3) . . ?
As3 Pd4 As3 93.22(5) 2_665 . ?
Pd6 Pd4 As3 159.81(4) 4_666 . ?
Pd4 Pd4 As3 53.07(3) 6_556 . ?
Pd4 Pd4 As3 125.24(3) 5_556 . ?
Pd2 Pd4 As3 120.43(4) . . ?
Pd6 Pd4 As3 52.42(3) . . ?
As3 Pd4 Pd1 56.99(3) 3 . ?
As3 Pd4 Pd1 127.25(5) 5_556 . ?
Pd5 Pd4 Pd1 65.39(3) . . ?
As3 Pd4 Pd1 121.01(4) 2_665 . ?
Pd6 Pd4 Pd1 143.97(3) 4_666 . ?
Pd4 Pd4 Pd1 87.63(2) 6_556 . ?
Pd4 Pd4 Pd1 87.63(2) 5_556 . ?
Pd2 Pd4 Pd1 96.77(4) . . ?
Pd6 Pd4 Pd1 104.31(3) . . ?
As3 Pd4 Pd1 53.46(3) . . ?
As3 Pd4 Pd4 141.41(5) 3 4_666 ?
As3 Pd4 Pd4 57.34(4) 5_556 4_666 ?
Pd5 Pd4 Pd4 101.25(4) . 4_666 ?
As3 Pd4 Pd4 49.81(3) 2_665 4_666 ?
Pd6 Pd4 Pd4 56.32(3) 4_666 4_666 ?
Pd4 Pd4 Pd4 81.03(5) 6_556 4_666 ?
Pd4 Pd4 Pd4 109.87(5) 5_556 4_666 ?
Pd2 Pd4 Pd4 90.89(4) . 4_666 ?
Pd6 Pd4 Pd4 55.40(3) . 4_666 ?
As3 Pd4 Pd4 106.58(4) . 4_666 ?
Pd1 Pd4 Pd4 159.69(5) . 4_666 ?
As2 Pd5 As3 107.32(4) . . ?
As2 Pd5 As3 106.91(4) . 2_665 ?
As3 Pd5 As3 103.86(6) . 2_665 ?
As2 Pd5 Pd3 113.75(4) . . ?
As3 Pd5 Pd3 111.64(4) . . ?
As3 Pd5 Pd3 112.71(4) 2_665 . ?
As2 Pd5 Pd4 161.19(5) . . ?
As3 Pd5 Pd4 63.86(4) . . ?
As3 Pd5 Pd4 62.26(4) 2_665 . ?
Pd3 Pd5 Pd4 85.03(3) . . ?
As2 Pd5 Pd3 74.73(3) . 3_665 ?
As3 Pd5 Pd3 157.74(4) . 3_665 ?
As3 Pd5 Pd3 55.60(3) 2_665 3_665 ?
Pd3 Pd5 Pd3 86.51(4) . 3_665 ?
Pd4 Pd5 Pd3 106.99(4) . 3_665 ?
As2 Pd5 Pd3 74.14(3) . 2 ?
As3 Pd5 Pd3 55.31(3) . 2 ?
As3 Pd5 Pd3 156.79(4) 2_665 2 ?
Pd3 Pd5 Pd3 86.78(4) . 2 ?
Pd4 Pd5 Pd3 109.45(4) . 2 ?
Pd3 Pd5 Pd3 142.16(4) 3_665 2 ?
As2 Pd5 Pd6 101.44(4) . . ?
As3 Pd5 Pd6 53.94(3) . . ?
As3 Pd5 Pd6 53.82(3) 2_665 . ?
Pd3 Pd5 Pd6 144.80(4) . . ?
Pd4 Pd5 Pd6 59.79(3) . . ?
Pd3 Pd5 Pd6 103.80(3) 3_665 . ?
Pd3 Pd5 Pd6 102.99(3) 2 . ?
As2 Pd5 Pd3 52.85(3) . 6 ?
As3 Pd5 Pd3 116.57(4) . 6 ?
As3 Pd5 Pd3 138.32(4) 2_665 6 ?
Pd3 Pd5 Pd3 62.20(3) . 6 ?
Pd4 Pd5 Pd3 145.53(4) . 6 ?
Pd3 Pd5 Pd3 82.81(3) 3_665 6 ?
Pd3 Pd5 Pd3 61.26(3) 2 6 ?
Pd6 Pd5 Pd3 151.42(4) . 6 ?
As2 Pd5 Pd5 53.87(3) . 3_565 ?
As3 Pd5 Pd5 55.90(4) . 3_565 ?
As3 Pd5 Pd5 102.75(3) 2_665 3_565 ?
Pd3 Pd5 Pd5 144.52(4) . 3_565 ?
Pd4 Pd5 Pd5 111.32(3) . 3_565 ?
Pd3 Pd5 Pd5 115.99(3) 3_665 3_565 ?
Pd3 Pd5 Pd5 58.41(3) 2 3_565 ?
Pd6 Pd5 Pd5 59.686(18) . 3_565 ?
Pd3 Pd5 Pd5 92.23(3) 6 3_565 ?
As2 Pd5 Pd5 53.87(3) . 2_665 ?
As3 Pd5 Pd5 103.08(3) . 2_665 ?
As3 Pd5 Pd5 55.47(4) 2_665 2_665 ?
Pd3 Pd5 Pd5 145.26(4) . 2_665 ?
Pd4 Pd5 Pd5 110.14(3) . 2_665 ?
Pd3 Pd5 Pd5 59.50(3) 3_665 2_665 ?
Pd3 Pd5 Pd5 114.98(3) 2 2_665 ?
Pd6 Pd5 Pd5 59.686(18) . 2_665 ?
Pd3 Pd5 Pd5 103.32(2) 6 2_665 ?
Pd5 Pd5 Pd5 60.0 3_565 2_665 ?
As2 Pd5 Pd2 130.87(4) . . ?
As3 Pd5 Pd2 120.92(4) . . ?
As3 Pd5 Pd2 55.05(3) 2_665 . ?
Pd3 Pd5 Pd2 57.71(3) . . ?
Pd4 Pd5 Pd2 57.60(3) . . ?
Pd3 Pd5 Pd2 57.25(3) 3_665 . ?
Pd3 Pd5 Pd2 141.50(3) 2 . ?
Pd6 Pd5 Pd2 99.53(3) . . ?
Pd3 Pd5 Pd2 107.14(4) 6 . ?
Pd5 Pd5 Pd2 157.48(3) 3_565 . ?
Pd5 Pd5 Pd2 103.30(4) 2_665 . ?
As3 Pd6 As3 109.37(4) 2_665 . ?
As3 Pd6 As3 109.37(4) 2_665 3_565 ?
As3 Pd6 As3 109.37(4) . 3_565 ?
As3 Pd6 Pd4 130.28(3) 2_665 5_566 ?
As3 Pd6 Pd4 120.32(3) . 5_566 ?
As3 Pd6 Pd4 56.55(3) 3_565 5_566 ?
As3 Pd6 Pd4 120.32(3) 2_665 6_556 ?
As3 Pd6 Pd4 56.55(3) . 6_556 ?
As3 Pd6 Pd4 130.28(3) 3_565 6_556 ?
Pd4 Pd6 Pd4 87.99(4) 5_566 6_556 ?
As3 Pd6 Pd4 56.55(3) 2_665 4_666 ?
As3 Pd6 Pd4 130.28(3) . 4_666 ?
As3 Pd6 Pd4 120.32(3) 3_565 4_666 ?
Pd4 Pd6 Pd4 87.99(4) 5_566 4_666 ?
Pd4 Pd6 Pd4 87.99(4) 6_556 4_666 ?
As3 Pd6 Pd4 62.56(3) 2_665 . ?
As3 Pd6 Pd4 64.02(3) . . ?
As3 Pd6 Pd4 163.95(6) 3_565 . ?
Pd4 Pd6 Pd4 139.47(5) 5_566 . ?
Pd4 Pd6 Pd4 59.95(3) 6_556 . ?
Pd4 Pd6 Pd4 68.28(3) 4_666 . ?
As3 Pd6 Pd4 163.95(6) 2_665 3_565 ?
As3 Pd6 Pd4 62.55(3) . 3_565 ?
As3 Pd6 Pd4 64.02(3) 3_565 3_565 ?
Pd4 Pd6 Pd4 59.95(3) 5_566 3_565 ?
Pd4 Pd6 Pd4 68.28(3) 6_556 3_565 ?
Pd4 Pd6 Pd4 139.47(5) 4_666 3_565 ?
Pd4 Pd6 Pd4 119.621(7) . 3_565 ?
As3 Pd6 Pd4 64.02(3) 2_665 2_665 ?
As3 Pd6 Pd4 163.95(6) . 2_665 ?
As3 Pd6 Pd4 62.55(3) 3_565 2_665 ?
Pd4 Pd6 Pd4 68.28(3) 5_566 2_665 ?
Pd4 Pd6 Pd4 139.47(5) 6_556 2_665 ?
Pd4 Pd6 Pd4 59.95(3) 4_666 2_665 ?
Pd4 Pd6 Pd4 119.622(7) . 2_665 ?
Pd4 Pd6 Pd4 119.622(7) 3_565 2_665 ?
As3 Pd6 Pd5 57.02(4) 2_665 . ?
As3 Pd6 Pd5 56.69(3) . . ?
As3 Pd6 Pd5 106.08(5) 3_565 . ?
Pd4 Pd6 Pd5 161.77(4) 5_566 . ?
Pd4 Pd6 Pd5 101.96(3) 6_556 . ?
Pd4 Pd6 Pd5 107.39(3) 4_666 . ?
Pd4 Pd6 Pd5 57.90(3) . . ?
Pd4 Pd6 Pd5 109.36(4) 3_565 . ?
Pd4 Pd6 Pd5 110.52(4) 2_665 . ?
As3 Pd6 Pd5 106.08(5) 2_665 3_565 ?
As3 Pd6 Pd5 57.02(4) . 3_565 ?
As3 Pd6 Pd5 56.69(3) 3_565 3_565 ?
Pd4 Pd6 Pd5 101.96(2) 5_566 3_565 ?
Pd4 Pd6 Pd5 107.39(3) 6_556 3_565 ?
Pd4 Pd6 Pd5 161.77(4) 4_666 3_565 ?
Pd4 Pd6 Pd5 110.52(4) . 3_565 ?
Pd4 Pd6 Pd5 57.90(3) 3_565 3_565 ?
Pd4 Pd6 Pd5 109.36(4) 2_665 3_565 ?
Pd5 Pd6 Pd5 60.63(4) . 3_565 ?
As3 Pd6 Pd5 56.69(3) 2_665 2_665 ?
As3 Pd6 Pd5 106.08(5) . 2_665 ?
As3 Pd6 Pd5 57.02(4) 3_565 2_665 ?
Pd4 Pd6 Pd5 107.39(3) 5_566 2_665 ?
Pd4 Pd6 Pd5 161.77(4) 6_556 2_665 ?
Pd4 Pd6 Pd5 101.96(3) 4_666 2_665 ?
Pd4 Pd6 Pd5 109.36(4) . 2_665 ?
Pd4 Pd6 Pd5 110.52(4) 3_565 2_665 ?
Pd4 Pd6 Pd5 57.90(3) 2_665 2_665 ?
Pd5 Pd6 Pd5 60.63(4) . 2_665 ?
Pd5 Pd6 Pd5 60.63(4) 3_565 2_665 ?
Pd4 As3 Pd6 135.84(6) 2 . ?
Pd4 As3 Pd4 68.86(4) 2 6_556 ?
Pd6 As3 Pd4 67.62(4) . 6_556 ?
Pd4 As3 Pd3 97.49(5) 2 2 ?
Pd6 As3 Pd3 126.52(5) . 2 ?
Pd4 As3 Pd3 165.30(6) 6_556 2 ?
Pd4 As3 Pd1 70.48(4) 2 . ?
Pd6 As3 Pd1 125.71(4) . . ?
Pd4 As3 Pd1 101.54(5) 6_556 . ?
Pd3 As3 Pd1 67.60(4) 2 . ?
Pd4 As3 Pd5 143.26(5) 2 . ?
Pd6 As3 Pd5 69.37(4) . . ?
Pd4 As3 Pd5 119.92(5) 6_556 . ?
Pd3 As3 Pd5 67.65(4) 2 . ?
Pd1 As3 Pd5 72.78(4) . . ?
Pd4 As3 Pd5 138.01(5) 2 3_565 ?
Pd6 As3 Pd5 69.16(4) . 3_565 ?
Pd4 As3 Pd5 127.17(5) 6_556 3_565 ?
Pd3 As3 Pd5 66.58(4) 2 3_565 ?
Pd1 As3 Pd5 128.25(5) . 3_565 ?
Pd5 As3 Pd5 68.64(4) . 3_565 ?
Pd4 As3 Pd2 67.04(4) 2 1_455 ?
Pd6 As3 Pd2 123.86(4) . 1_455 ?
Pd4 As3 Pd2 111.21(5) 6_556 1_455 ?
Pd3 As3 Pd2 65.92(4) 2 1_455 ?
Pd1 As3 Pd2 109.86(4) . 1_455 ?
Pd5 As3 Pd2 127.25(5) . 1_455 ?
Pd5 As3 Pd2 71.04(4) 3_565 1_455 ?
Pd4 As3 Pd4 95.83(5) 2 3_565 ?
Pd6 As3 Pd4 64.45(3) . 3_565 ?
Pd4 As3 Pd4 72.85(4) 6_556 3_565 ?
Pd3 As3 Pd4 115.34(5) 2 3_565 ?
Pd1 As3 Pd4 166.31(5) . 3_565 ?
Pd5 As3 Pd4 120.90(5) . 3_565 ?
Pd5 As3 Pd4 61.89(3) 3_565 3_565 ?
Pd2 As3 Pd4 62.44(3) 1_455 3_565 ?
Pd4 As3 Pd4 102.23(5) 2 . ?
Pd6 As3 Pd4 63.56(3) . . ?
Pd4 As3 Pd4 62.89(3) 6_556 . ?
Pd3 As3 Pd4 117.26(5) 2 . ?
Pd1 As3 Pd4 64.57(3) . . ?
Pd5 As3 Pd4 61.23(3) . . ?
Pd5 As3 Pd4 119.69(5) 3_565 . ?
Pd2 As3 Pd4 169.27(5) 1_455 . ?
Pd4 As3 Pd4 120.86(5) 3_565 . ?
Pd3 As2 Pd3 104.27(5) 5_565 4_665 ?
Pd3 As2 Pd3 104.27(5) 5_565 6 ?
Pd3 As2 Pd3 104.27(5) 4_665 6 ?
Pd3 As2 Pd5 117.80(4) 5_565 2_665 ?
Pd3 As2 Pd5 72.57(3) 4_665 2_665 ?
Pd3 As2 Pd5 137.44(4) 6 2_665 ?
Pd3 As2 Pd5 72.57(3) 5_565 3_565 ?
Pd3 As2 Pd5 137.44(4) 4_665 3_565 ?
Pd3 As2 Pd5 117.80(4) 6 3_565 ?
Pd5 As2 Pd5 72.26(5) 2_665 3_565 ?
Pd3 As2 Pd5 137.44(4) 5_565 . ?
Pd3 As2 Pd5 117.80(4) 4_665 . ?
Pd3 As2 Pd5 72.57(3) 6 . ?
Pd5 As2 Pd5 72.26(5) 2_665 . ?
Pd5 As2 Pd5 72.26(5) 3_565 . ?
Pd3 As2 Pd2 65.73(4) 5_565 4_665 ?
Pd3 As2 Pd2 65.73(4) 4_665 4_665 ?
Pd3 As2 Pd2 65.73(4) 6 4_665 ?
Pd5 As2 Pd2 137.09(3) 2_665 4_665 ?
Pd5 As2 Pd2 137.09(3) 3_565 4_665 ?
Pd5 As2 Pd2 137.09(3) . 4_665 ?
Pd3 As1 Pd3 105.57(2) 4 6 ?
Pd3 As1 Pd3 74.43(2) 4 3 ?
Pd3 As1 Pd3 180.00(5) 6 3 ?
Pd3 As1 Pd3 180.0 4 . ?
Pd3 As1 Pd3 74.43(2) 6 . ?
Pd3 As1 Pd3 105.57(2) 3 . ?
Pd3 As1 Pd3 105.57(2) 4 5 ?
Pd3 As1 Pd3 105.57(2) 6 5 ?
Pd3 As1 Pd3 74.43(2) 3 5 ?
Pd3 As1 Pd3 74.43(2) . 5 ?
Pd3 As1 Pd3 74.43(2) 4 2 ?
Pd3 As1 Pd3 74.43(2) 6 2 ?
Pd3 As1 Pd3 105.57(2) 3 2 ?
Pd3 As1 Pd3 105.57(2) . 2 ?
Pd3 As1 Pd3 180.00(5) 5 2 ?
Pd3 As1 Pd1 113.134(19) 4 . ?
Pd3 As1 Pd1 113.134(19) 6 . ?
Pd3 As1 Pd1 66.866(19) 3 . ?
Pd3 As1 Pd1 66.866(19) . . ?
Pd3 As1 Pd1 113.134(19) 5 . ?
Pd3 As1 Pd1 66.866(19) 2 . ?
Pd3 As1 Pd1 66.866(19) 4 4 ?
Pd3 As1 Pd1 66.866(19) 6 4 ?
Pd3 As1 Pd1 113.134(19) 3 4 ?
Pd3 As1 Pd1 113.134(19) . 4 ?
Pd3 As1 Pd1 66.866(19) 5 4 ?
Pd3 As1 Pd1 113.134(19) 2 4 ?
Pd1 As1 Pd1 180.0 . 4 ?
 
_refine_diff_density_max    3.786
_refine_diff_density_min   -1.680
_refine_diff_density_rms    0.497

