 
data_pdnias
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'As8 Ni16 Pd6' 
_chemical_formula_weight          2177.12

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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       cubic
_space_group_IT_number            225
_space_group_name_H-M_alt         'F m -3 m'
_space_group_name_Hall            '-F 4 2 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'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 'z, -x+1/2, -y+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-y, z+1/2, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y, -z+1/2, x+1/2'
 'y, x+1/2, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 'y, -x+1/2, z+1/2'
 '-y, x+1/2, z+1/2'
 'x, z+1/2, -y+1/2'
 '-x, z+1/2, y+1/2'
 '-x, -z+1/2, -y+1/2'
 'x, -z+1/2, y+1/2'
 'z, y+1/2, -x+1/2'
 'z, -y+1/2, x+1/2'
 '-z, y+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x+1/2, y, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'z+1/2, x, y+1/2'
 'z+1/2, -x, -y+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, z, -x+1/2'
 'y+1/2, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 'y+1/2, x, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, -x, z+1/2'
 '-y+1/2, x, z+1/2'
 'x+1/2, z, -y+1/2'
 '-x+1/2, z, y+1/2'
 '-x+1/2, -z, -y+1/2'
 'x+1/2, -z, y+1/2'
 'z+1/2, y, -x+1/2'
 'z+1/2, -y, x+1/2'
 '-z+1/2, y, x+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'z+1/2, x+1/2, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, z+1/2, x'
 '-y+1/2, z+1/2, -x'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z+1/2, x'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, z'
 'x+1/2, z+1/2, -y'
 '-x+1/2, z+1/2, y'
 '-x+1/2, -z+1/2, -y'
 'x+1/2, -z+1/2, y'
 'z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 '-z, x+1/2, y+1/2'
 'z, x+1/2, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y, -z+1/2, x+1/2'
 '-y, z+1/2, x+1/2'
 'y, z+1/2, -x+1/2'
 '-y, -x+1/2, z+1/2'
 'y, x+1/2, z+1/2'
 '-y, x+1/2, -z+1/2'
 'y, -x+1/2, -z+1/2'
 '-x, -z+1/2, y+1/2'
 'x, -z+1/2, -y+1/2'
 'x, z+1/2, y+1/2'
 '-x, z+1/2, -y+1/2'
 '-z, -y+1/2, x+1/2'
 '-z, y+1/2, -x+1/2'
 'z, -y+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 'x+1/2, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 '-z+1/2, -x, -y+1/2'
 '-z+1/2, x, y+1/2'
 'z+1/2, x, -y+1/2'
 'z+1/2, -x, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/2, -z, x+1/2'
 '-y+1/2, z, x+1/2'
 'y+1/2, z, -x+1/2'
 '-y+1/2, -x, z+1/2'
 'y+1/2, x, z+1/2'
 '-y+1/2, x, -z+1/2'
 'y+1/2, -x, -z+1/2'
 '-x+1/2, -z, y+1/2'
 'x+1/2, -z, -y+1/2'
 'x+1/2, z, y+1/2'
 '-x+1/2, z, -y+1/2'
 '-z+1/2, -y, x+1/2'
 '-z+1/2, y, -x+1/2'
 'z+1/2, -y, -x+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-z+1/2, -x+1/2, -y'
 '-z+1/2, x+1/2, y'
 'z+1/2, x+1/2, -y'
 'z+1/2, -x+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'y+1/2, -z+1/2, x'
 '-y+1/2, z+1/2, x'
 'y+1/2, z+1/2, -x'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 '-y+1/2, x+1/2, -z'
 'y+1/2, -x+1/2, -z'
 '-x+1/2, -z+1/2, y'
 'x+1/2, -z+1/2, -y'
 'x+1/2, z+1/2, y'
 '-x+1/2, z+1/2, -y'
 '-z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, -x'
 'z+1/2, y+1/2, x'
 
_cell_length_a                    11.4428(9)
_cell_length_b                    11.4428(9)
_cell_length_c                    11.4428(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1498.3(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5202
_cell_measurement_theta_min       3.08
_cell_measurement_theta_max       39.30
 
_exptl_crystal_description        'irregular'
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     9.652          
_exptl_crystal_F_000              3952
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     44.061
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             9957
_diffrn_reflns_av_unetI/netI      0.0061
_diffrn_reflns_av_R_equivalents   0.0311
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.083
_diffrn_reflns_theta_max          32.480
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              179
_reflns_number_gt                 175
_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      'Bruker APEX2'
_computing_cell_refinement      'Bruker SAINT'
_computing_data_reduction       'Bruker SAINT'  
_computing_structure_solution   'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)''
_computing_molecular_graphics     ?
_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)+(0.0092P)²+41.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.000028(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          179
_refine_ls_number_parameters      16
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0155
_refine_ls_R_factor_gt            0.0144
_refine_ls_wR_factor_ref          0.0384
_refine_ls_wR_factor_gt           0.0357
_refine_ls_goodness_of_fit_ref    1.439
_refine_ls_restrained_S_all       1.439
_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 0.29290(7) 0.0000 0.0000 0.01668(18) Uani 1 8 d S T P . .
As1 As 0.0000 0.0000 0.0000 0.0059(3) Uani 1 48 d S T P . .
As2 As 0.0000 0.2500 0.2500 0.00791(18) Uani 1 8 d S T P . .
Ni1 Ni 0.38240(5) 0.11760(5) 0.38240(5) 0.00938(19) Uani 1 6 d S T P . .
Ni2 Ni 0.33429(5) 0.33429(5) 0.66571(5) 0.0123(2) Uani 1 6 d S T P . .
As3 As 0.5000 0.5000 0.5000 0.0376(8) Uani 1 48 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 2.3698(8) 25_544 ?
Pd1 Ni2 2.7231(8) 123_554 ?
Pd1 Ni2 2.7231(8) 122_545 ?
Pd1 Ni2 2.7231(8) 25_544 ?
Pd1 Ni2 2.7231(8) 28 ?
Pd1 Ni1 2.7650(6) 50_554 ?
Pd1 Ni1 2.7650(6) 145 ?
Pd1 Ni1 2.7650(6) 148_554 ?
Pd1 Ni1 2.7650(6) 51 ?
Pd1 As2 2.9025(3) 82_545 ?
Pd1 As2 2.9025(3) 6 ?
Pd1 As2 2.9025(3) 5 ?
As1 Ni1 2.3309(9) 147_454 ?
As1 Ni1 2.3309(9) 51 ?
As1 Ni1 2.3309(9) 148_554 ?
As1 Ni1 2.3309(9) 50_554 ?
As1 Ni1 2.3309(9) 146_455 ?
As1 Ni1 2.3309(9) 145 ?
As1 Ni1 2.3309(9) 49_454 ?
As1 Ni1 2.3309(9) 52_455 ?
As2 Ni2 2.33583(18) 148_554 ?
As2 Ni2 2.33583(18) 76_456 ?
As2 Ni2 2.33583(18) 169_556 ?
As2 Ni2 2.33583(18) 49_454 ?
As2 Ni1 2.5301(4) 146_455 ?
As2 Ni1 2.5301(4) 74 ?
As2 Ni1 2.5301(4) 171_455 ?
As2 Ni1 2.5301(4) 51 ?
As2 Pd1 2.9025(3) 5 ?
As2 Pd1 2.9025(3) 129 ?
As2 Pd1 2.9025(3) 9 ?
As2 Pd1 2.9025(3) 125 ?
Ni1 As1 2.3309(9) 49 ?
Ni1 As2 2.5301(4) 5 ?
Ni1 As2 2.5301(4) 58 ?
Ni1 As2 2.5301(4) 74 ?
Ni1 Ni2 2.5988(8) 123_554 ?
Ni1 Ni2 2.5988(8) 169_556 ?
Ni1 Ni2 2.5988(8) 98_556 ?
Ni1 Ni1 2.6915(11) 100_655 ?
Ni1 Ni1 2.6915(11) 98_556 ?
Ni1 Ni1 2.6915(11) 99 ?
Ni1 Pd1 2.7650(6) 53 ?
Ni1 Pd1 2.7650(6) 145 ?
Ni2 As2 2.33583(18) 58 ?
Ni2 As2 2.33583(18) 29 ?
Ni2 As2 2.33583(18) 49 ?
Ni2 Ni1 2.5988(8) 123 ?
Ni2 Ni1 2.5988(8) 98_556 ?
Ni2 Ni1 2.5988(8) 169_556 ?
Ni2 Pd1 2.7231(8) 177_556 ?
Ni2 Pd1 2.7231(8) 25 ?
Ni2 Pd1 2.7231(8) 53 ?
Ni2 Ni2 2.7280(18) 74 ?
Ni2 Ni2 2.7280(18) 28_556 ?
Ni2 Ni2 2.7280(18) 51_556 ?
As3 Pd1 2.3699(8) 177_556 ?
As3 Pd1 2.3699(8) 25 ?
As3 Pd1 2.3699(8) 121_655 ?
As3 Pd1 2.3699(8) 53 ?
As3 Pd1 2.3699(8) 149_565 ?
As3 Pd1 2.3699(8) 81 ?
 
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 Ni2 79.98(2) 25_544 123_554 ?
As3 Pd1 Ni2 79.98(2) 25_544 122_545 ?
Ni2 Pd1 Ni2 159.97(5) 123_554 122_545 ?
As3 Pd1 Ni2 79.98(2) 25_544 25_544 ?
Ni2 Pd1 Ni2 88.266(8) 123_554 25_544 ?
Ni2 Pd1 Ni2 88.266(8) 122_545 25_544 ?
As3 Pd1 Ni2 79.98(2) 25_544 28 ?
Ni2 Pd1 Ni2 88.266(8) 123_554 28 ?
Ni2 Pd1 Ni2 88.266(8) 122_545 28 ?
Ni2 Pd1 Ni2 159.97(5) 25_544 28 ?
As3 Pd1 Ni1 136.50(2) 25_544 50_554 ?
Ni2 Pd1 Ni1 143.51(4) 123_554 50_554 ?
Ni2 Pd1 Ni1 56.52(2) 122_545 50_554 ?
Ni2 Pd1 Ni1 97.248(16) 25_544 50_554 ?
Ni2 Pd1 Ni1 97.248(16) 28 50_554 ?
As3 Pd1 Ni1 136.50(2) 25_544 145 ?
Ni2 Pd1 Ni1 97.248(16) 123_554 145 ?
Ni2 Pd1 Ni1 97.248(16) 122_545 145 ?
Ni2 Pd1 Ni1 56.52(2) 25_544 145 ?
Ni2 Pd1 Ni1 143.51(4) 28 145 ?
Ni1 Pd1 Ni1 58.25(3) 50_554 145 ?
As3 Pd1 Ni1 136.50(2) 25_544 148_554 ?
Ni2 Pd1 Ni1 97.248(16) 123_554 148_554 ?
Ni2 Pd1 Ni1 97.248(16) 122_545 148_554 ?
Ni2 Pd1 Ni1 143.51(4) 25_544 148_554 ?
Ni2 Pd1 Ni1 56.52(2) 28 148_554 ?
Ni1 Pd1 Ni1 58.25(3) 50_554 148_554 ?
Ni1 Pd1 Ni1 86.99(4) 145 148_554 ?
As3 Pd1 Ni1 136.50(2) 25_544 51 ?
Ni2 Pd1 Ni1 56.52(2) 123_554 51 ?
Ni2 Pd1 Ni1 143.51(4) 122_545 51 ?
Ni2 Pd1 Ni1 97.248(16) 25_544 51 ?
Ni2 Pd1 Ni1 97.248(16) 28 51 ?
Ni1 Pd1 Ni1 86.99(4) 50_554 51 ?
Ni1 Pd1 Ni1 58.25(3) 145 51 ?
Ni1 Pd1 Ni1 58.25(3) 148_554 51 ?
As3 Pd1 As2 99.737(15) 25_544 82_545 ?
Ni2 Pd1 As2 135.702(1) 123_554 82_545 ?
Ni2 Pd1 As2 48.937(6) 122_545 82_545 ?
Ni2 Pd1 As2 48.937(6) 25_544 82_545 ?
Ni2 Pd1 As2 135.702(1) 28 82_545 ?
Ni1 Pd1 As2 52.960(11) 50_554 82_545 ?
Ni1 Pd1 As2 52.960(11) 145 82_545 ?
Ni1 Pd1 As2 110.92(2) 148_554 82_545 ?
Ni1 Pd1 As2 110.92(2) 51 82_545 ?
As3 Pd1 As2 99.737(15) 25_544 6 ?
Ni2 Pd1 As2 135.702(1) 123_554 6 ?
Ni2 Pd1 As2 48.937(6) 122_545 6 ?
Ni2 Pd1 As2 135.702(1) 25_544 6 ?
Ni2 Pd1 As2 48.937(6) 28 6 ?
Ni1 Pd1 As2 52.960(11) 50_554 6 ?
Ni1 Pd1 As2 110.92(2) 145 6 ?
Ni1 Pd1 As2 52.960(11) 148_554 6 ?
Ni1 Pd1 As2 110.92(2) 51 6 ?
As2 Pd1 As2 88.361(5) 82_545 6 ?
As3 Pd1 As2 99.737(15) 25_544 5 ?
Ni2 Pd1 As2 48.937(6) 123_554 5 ?
Ni2 Pd1 As2 135.702(1) 122_545 5 ?
Ni2 Pd1 As2 48.937(6) 25_544 5 ?
Ni2 Pd1 As2 135.702(1) 28 5 ?
Ni1 Pd1 As2 110.92(2) 50_554 5 ?
Ni1 Pd1 As2 52.960(11) 145 5 ?
Ni1 Pd1 As2 110.92(2) 148_554 5 ?
Ni1 Pd1 As2 52.960(11) 51 5 ?
As2 Pd1 As2 88.361(5) 82_545 5 ?
As2 Pd1 As2 160.53(3) 6 5 ?
Ni1 As1 Ni1 180.00(6) 147_454 51 ?
Ni1 As1 Ni1 109.5 147_454 148_554 ?
Ni1 As1 Ni1 70.5 51 148_554 ?
Ni1 As1 Ni1 70.5 147_454 50_554 ?
Ni1 As1 Ni1 109.5 51 50_554 ?
Ni1 As1 Ni1 70.5 148_554 50_554 ?
Ni1 As1 Ni1 109.5 147_454 146_455 ?
Ni1 As1 Ni1 70.5 51 146_455 ?
Ni1 As1 Ni1 109.5 148_554 146_455 ?
Ni1 As1 Ni1 180.00(6) 50_554 146_455 ?
Ni1 As1 Ni1 109.5 147_454 145 ?
Ni1 As1 Ni1 70.5 51 145 ?
Ni1 As1 Ni1 109.5 148_554 145 ?
Ni1 As1 Ni1 70.5 50_554 145 ?
Ni1 As1 Ni1 109.5 146_455 145 ?
Ni1 As1 Ni1 70.5 147_454 49_454 ?
Ni1 As1 Ni1 109.5 51 49_454 ?
Ni1 As1 Ni1 70.5 148_554 49_454 ?
Ni1 As1 Ni1 109.5 50_554 49_454 ?
Ni1 As1 Ni1 70.5 146_455 49_454 ?
Ni1 As1 Ni1 180.00(6) 145 49_454 ?
Ni1 As1 Ni1 70.5 147_454 52_455 ?
Ni1 As1 Ni1 109.5 51 52_455 ?
Ni1 As1 Ni1 180.00(6) 148_554 52_455 ?
Ni1 As1 Ni1 109.5 50_554 52_455 ?
Ni1 As1 Ni1 70.5 146_455 52_455 ?
Ni1 As1 Ni1 70.5 145 52_455 ?
Ni1 As1 Ni1 109.5 49_454 52_455 ?
Ni2 As2 Ni2 180.00(3) 148_554 76_456 ?
Ni2 As2 Ni2 71.46(5) 148_554 169_556 ?
Ni2 As2 Ni2 108.54(5) 76_456 169_556 ?
Ni2 As2 Ni2 108.54(5) 148_554 49_454 ?
Ni2 As2 Ni2 71.46(5) 76_456 49_454 ?
Ni2 As2 Ni2 180.0 169_556 49_454 ?
Ni2 As2 Ni1 115.582(17) 148_554 146_455 ?
Ni2 As2 Ni1 64.418(17) 76_456 146_455 ?
Ni2 As2 Ni1 115.582(17) 169_556 146_455 ?
Ni2 As2 Ni1 64.418(17) 49_454 146_455 ?
Ni2 As2 Ni1 64.418(17) 148_554 74 ?
Ni2 As2 Ni1 115.582(17) 76_456 74 ?
Ni2 As2 Ni1 64.418(17) 169_556 74 ?
Ni2 As2 Ni1 115.582(17) 49_454 74 ?
Ni1 As2 Ni1 180.00(4) 146_455 74 ?
Ni2 As2 Ni1 115.582(17) 148_554 171_455 ?
Ni2 As2 Ni1 64.418(17) 76_456 171_455 ?
Ni2 As2 Ni1 115.582(17) 169_556 171_455 ?
Ni2 As2 Ni1 64.418(17) 49_454 171_455 ?
Ni1 As2 Ni1 115.73(4) 146_455 171_455 ?
Ni1 As2 Ni1 64.27(4) 74 171_455 ?
Ni2 As2 Ni1 64.418(17) 148_554 51 ?
Ni2 As2 Ni1 115.582(17) 76_456 51 ?
Ni2 As2 Ni1 64.418(17) 169_556 51 ?
Ni2 As2 Ni1 115.582(17) 49_454 51 ?
Ni1 As2 Ni1 64.27(4) 146_455 51 ?
Ni1 As2 Ni1 115.73(4) 74 51 ?
Ni1 As2 Ni1 180.0 171_455 51 ?
Ni2 As2 Pd1 61.52(2) 148_554 5 ?
Ni2 As2 Pd1 118.48(2) 76_456 5 ?
Ni2 As2 Pd1 118.48(2) 169_556 5 ?
Ni2 As2 Pd1 61.52(2) 49_454 5 ?
Ni1 As2 Pd1 60.732(13) 146_455 5 ?
Ni1 As2 Pd1 119.268(14) 74 5 ?
Ni1 As2 Pd1 119.268(13) 171_455 5 ?
Ni1 As2 Pd1 60.732(13) 51 5 ?
Ni2 As2 Pd1 61.52(2) 148_554 129 ?
Ni2 As2 Pd1 118.48(2) 76_456 129 ?
Ni2 As2 Pd1 118.48(2) 169_556 129 ?
Ni2 As2 Pd1 61.52(2) 49_454 129 ?
Ni1 As2 Pd1 119.268(13) 146_455 129 ?
Ni1 As2 Pd1 60.732(13) 74 129 ?
Ni1 As2 Pd1 60.732(13) 171_455 129 ?
Ni1 As2 Pd1 119.268(13) 51 129 ?
Pd1 As2 Pd1 70.53(3) 5 129 ?
Ni2 As2 Pd1 118.48(2) 148_554 9 ?
Ni2 As2 Pd1 61.52(2) 76_456 9 ?
Ni2 As2 Pd1 61.52(2) 169_556 9 ?
Ni2 As2 Pd1 118.48(2) 49_454 9 ?
Ni1 As2 Pd1 60.732(13) 146_455 9 ?
Ni1 As2 Pd1 119.268(13) 74 9 ?
Ni1 As2 Pd1 119.268(13) 171_455 9 ?
Ni1 As2 Pd1 60.732(13) 51 9 ?
Pd1 As2 Pd1 109.47(3) 5 9 ?
Pd1 As2 Pd1 180.0 129 9 ?
Ni2 As2 Pd1 118.48(2) 148_554 125 ?
Ni2 As2 Pd1 61.52(2) 76_456 125 ?
Ni2 As2 Pd1 61.52(2) 169_556 125 ?
Ni2 As2 Pd1 118.48(2) 49_454 125 ?
Ni1 As2 Pd1 119.268(14) 146_455 125 ?
Ni1 As2 Pd1 60.732(13) 74 125 ?
Ni1 As2 Pd1 60.732(13) 171_455 125 ?
Ni1 As2 Pd1 119.268(13) 51 125 ?
Pd1 As2 Pd1 180.0 5 125 ?
Pd1 As2 Pd1 109.47(3) 129 125 ?
Pd1 As2 Pd1 70.53(3) 9 125 ?
As1 Ni1 As2 112.603(19) 49 5 ?
As1 Ni1 As2 112.603(19) 49 58 ?
As2 Ni1 As2 106.17(2) 5 58 ?
As1 Ni1 As2 112.603(19) 49 74 ?
As2 Ni1 As2 106.17(2) 5 74 ?
As2 Ni1 As2 106.17(2) 58 74 ?
As1 Ni1 Ni2 142.70(3) 49 123_554 ?
As2 Ni1 Ni2 54.164(13) 5 123_554 ?
As2 Ni1 Ni2 104.70(4) 58 123_554 ?
As2 Ni1 Ni2 54.164(13) 74 123_554 ?
As1 Ni1 Ni2 142.70(3) 49 169_556 ?
As2 Ni1 Ni2 54.164(13) 5 169_556 ?
As2 Ni1 Ni2 54.164(13) 58 169_556 ?
As2 Ni1 Ni2 104.70(4) 74 169_556 ?
Ni2 Ni1 Ni2 63.32(4) 123_554 169_556 ?
As1 Ni1 Ni2 142.70(3) 49 98_556 ?
As2 Ni1 Ni2 104.70(4) 5 98_556 ?
As2 Ni1 Ni2 54.164(13) 58 98_556 ?
As2 Ni1 Ni2 54.164(13) 74 98_556 ?
Ni2 Ni1 Ni2 63.32(4) 123_554 98_556 ?
Ni2 Ni1 Ni2 63.32(4) 169_556 98_556 ?
As1 Ni1 Ni1 54.7 49 100_655 ?
As2 Ni1 Ni1 126.783(9) 5 100_655 ?
As2 Ni1 Ni1 126.783(9) 58 100_655 ?
As2 Ni1 Ni1 57.866(19) 74 100_655 ?
Ni2 Ni1 Ni1 102.228(18) 123_554 100_655 ?
Ni2 Ni1 Ni1 162.57(3) 169_556 100_655 ?
Ni2 Ni1 Ni1 102.228(18) 98_556 100_655 ?
As1 Ni1 Ni1 54.7 49 98_556 ?
As2 Ni1 Ni1 126.783(9) 5 98_556 ?
As2 Ni1 Ni1 57.866(19) 58 98_556 ?
As2 Ni1 Ni1 126.783(9) 74 98_556 ?
Ni2 Ni1 Ni1 162.57(3) 123_554 98_556 ?
Ni2 Ni1 Ni1 102.228(18) 169_556 98_556 ?
Ni2 Ni1 Ni1 102.228(18) 98_556 98_556 ?
Ni1 Ni1 Ni1 90.0 100_655 98_556 ?
As1 Ni1 Ni1 54.7 49 99 ?
As2 Ni1 Ni1 57.866(19) 5 99 ?
As2 Ni1 Ni1 126.783(9) 58 99 ?
As2 Ni1 Ni1 126.783(9) 74 99 ?
Ni2 Ni1 Ni1 102.228(18) 123_554 99 ?
Ni2 Ni1 Ni1 102.228(18) 169_556 99 ?
Ni2 Ni1 Ni1 162.57(3) 98_556 99 ?
Ni1 Ni1 Ni1 90.0 100_655 99 ?
Ni1 Ni1 Ni1 90.0 98_556 99 ?
As1 Ni1 Pd1 81.77(2) 49 53 ?
As2 Ni1 Pd1 165.63(4) 5 53 ?
As2 Ni1 Pd1 66.308(6) 58 53 ?
As2 Ni1 Pd1 66.308(6) 74 53 ?
Ni2 Ni1 Pd1 114.44(2) 123_554 53 ?
Ni2 Ni1 Pd1 114.44(2) 169_556 53 ?
Ni2 Ni1 Pd1 60.93(3) 98_556 53 ?
Ni1 Ni1 Pd1 60.876(13) 100_655 53 ?
Ni1 Ni1 Pd1 60.876(13) 98_556 53 ?
Ni1 Ni1 Pd1 136.51(2) 99 53 ?
As1 Ni1 Pd1 81.77(2) 49 145 ?
As2 Ni1 Pd1 66.308(6) 5 145 ?
As2 Ni1 Pd1 66.308(6) 58 145 ?
As2 Ni1 Pd1 165.63(4) 74 145 ?
Ni2 Ni1 Pd1 114.44(2) 123_554 145 ?
Ni2 Ni1 Pd1 60.93(3) 169_556 145 ?
Ni2 Ni1 Pd1 114.44(2) 98_556 145 ?
Ni1 Ni1 Pd1 136.51(2) 100_655 145 ?
Ni1 Ni1 Pd1 60.876(13) 98_556 145 ?
Ni1 Ni1 Pd1 60.876(13) 99 145 ?
Pd1 Ni1 Pd1 117.986(10) 53 145 ?
As2 Ni2 As2 119.993(1) 58 29 ?
As2 Ni2 As2 119.993(1) 58 49 ?
As2 Ni2 As2 119.993(1) 29 49 ?
As2 Ni2 Ni1 161.70(5) 58 123 ?
As2 Ni2 Ni1 61.416(6) 29 123 ?
As2 Ni2 Ni1 61.416(6) 49 123 ?
As2 Ni2 Ni1 61.416(6) 58 98_556 ?
As2 Ni2 Ni1 161.70(5) 29 98_556 ?
As2 Ni2 Ni1 61.416(6) 49 98_556 ?
Ni1 Ni2 Ni1 111.06(2) 123 98_556 ?
As2 Ni2 Ni1 61.416(6) 58 169_556 ?
As2 Ni2 Ni1 61.416(6) 29 169_556 ?
As2 Ni2 Ni1 161.70(5) 49 169_556 ?
Ni1 Ni2 Ni1 111.06(2) 123 169_556 ?
Ni1 Ni2 Ni1 111.06(2) 98_556 169_556 ?
As2 Ni2 Pd1 135.75(5) 58 177_556 ?
As2 Ni2 Pd1 69.539(15) 29 177_556 ?
As2 Ni2 Pd1 69.539(15) 49 177_556 ?
Ni1 Ni2 Pd1 62.55(2) 123 177_556 ?
Ni1 Ni2 Pd1 123.62(2) 98_556 177_556 ?
Ni1 Ni2 Pd1 123.62(2) 169_556 177_556 ?
As2 Ni2 Pd1 69.539(15) 58 25 ?
As2 Ni2 Pd1 69.539(15) 29 25 ?
As2 Ni2 Pd1 135.75(5) 49 25 ?
Ni1 Ni2 Pd1 123.62(2) 123 25 ?
Ni1 Ni2 Pd1 123.62(2) 98_556 25 ?
Ni1 Ni2 Pd1 62.55(2) 169_556 25 ?
Pd1 Ni2 Pd1 75.96(4) 177_556 25 ?
As2 Ni2 Pd1 69.539(15) 58 53 ?
As2 Ni2 Pd1 135.75(5) 29 53 ?
As2 Ni2 Pd1 69.539(15) 49 53 ?
Ni1 Ni2 Pd1 123.62(2) 123 53 ?
Ni1 Ni2 Pd1 62.55(2) 98_556 53 ?
Ni1 Ni2 Pd1 123.62(2) 169_556 53 ?
Pd1 Ni2 Pd1 75.96(4) 177_556 53 ?
Pd1 Ni2 Pd1 75.96(4) 25 53 ?
As2 Ni2 Ni2 54.27(3) 58 74 ?
As2 Ni2 Ni2 106.38(2) 29 74 ?
As2 Ni2 Ni2 106.38(2) 49 74 ?
Ni1 Ni2 Ni2 107.43(3) 123 74 ?
Ni1 Ni2 Ni2 58.34(2) 98_556 74 ?
Ni1 Ni2 Ni2 58.34(2) 169_556 74 ?
Pd1 Ni2 Ni2 169.98(2) 177_556 74 ?
Pd1 Ni2 Ni2 111.678(19) 25 74 ?
Pd1 Ni2 Ni2 111.678(19) 53 74 ?
As2 Ni2 Ni2 106.38(2) 58 28_556 ?
As2 Ni2 Ni2 106.38(2) 29 28_556 ?
As2 Ni2 Ni2 54.27(3) 49 28_556 ?
Ni1 Ni2 Ni2 58.34(2) 123 28_556 ?
Ni1 Ni2 Ni2 58.34(2) 98_556 28_556 ?
Ni1 Ni2 Ni2 107.43(3) 169_556 28_556 ?
Pd1 Ni2 Ni2 111.678(19) 177_556 28_556 ?
Pd1 Ni2 Ni2 169.98(2) 25 28_556 ?
Pd1 Ni2 Ni2 111.678(19) 53 28_556 ?
Ni2 Ni2 Ni2 60.0 74 28_556 ?
As2 Ni2 Ni2 106.38(2) 58 51_556 ?
As2 Ni2 Ni2 54.27(3) 29 51_556 ?
As2 Ni2 Ni2 106.38(2) 49 51_556 ?
Ni1 Ni2 Ni2 58.34(2) 123 51_556 ?
Ni1 Ni2 Ni2 107.43(3) 98_556 51_556 ?
Ni1 Ni2 Ni2 58.34(2) 169_556 51_556 ?
Pd1 Ni2 Ni2 111.678(19) 177_556 51_556 ?
Pd1 Ni2 Ni2 111.678(19) 25 51_556 ?
Pd1 Ni2 Ni2 169.98(2) 53 51_556 ?
Ni2 Ni2 Ni2 60.0 74 51_556 ?
Ni2 Ni2 Ni2 60.0 28_556 51_556 ?
Pd1 As3 Pd1 90.0 177_556 25 ?
Pd1 As3 Pd1 90.0 177_556 121_655 ?
Pd1 As3 Pd1 180.0 25 121_655 ?
Pd1 As3 Pd1 90.0 177_556 53 ?
Pd1 As3 Pd1 90.0 25 53 ?
Pd1 As3 Pd1 90.0 121_655 53 ?
Pd1 As3 Pd1 90.0 177_556 149_565 ?
Pd1 As3 Pd1 90.0 25 149_565 ?
Pd1 As3 Pd1 90.0 121_655 149_565 ?
Pd1 As3 Pd1 180.0 53 149_565 ?
Pd1 As3 Pd1 180.0 177_556 81 ?
Pd1 As3 Pd1 90.0 25 81 ?
Pd1 As3 Pd1 90.0 121_655 81 ?
Pd1 As3 Pd1 90.0 53 81 ?
Pd1 As3 Pd1 90.0 149_565 81 ?
 
_refine_diff_density_max    1.177
_refine_diff_density_min   -1.015
_refine_diff_density_rms    0.181



