# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pd3Cu3B
_database_code_depnum_ccdc_archive 'CCDC 1444769'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_date             2015-10-13T14:00:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Cu3 Pd3'
_chemical_formula_weight         520.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_Int_Tables_number      227

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-1/2'

_cell_length_a                   11.136(3)
_cell_length_b                   11.136(3)
_cell_length_c                   11.136(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1381.0(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    293
_cell_measurement_wavelength     0.71073
_cell_measurement_reflns_used    3096
_cell_measurement_theta_min      5.18
_cell_measurement_theta_max      32.47

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    10.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    33.168
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2757
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.18
_diffrn_reflns_theta_max         32.47
_reflns_number_total             142
_reflns_number_gt                124
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0145P)²+1.0013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000102(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         142
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0104
_refine_ls_wR_factor_ref         0.0241
_refine_ls_wR_factor_gt          0.0239
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.42918(3) 0.1250 0.1250 0.00817(11) Uani 1 4 d S . .
Cu1 Cu 0.20870(3) 0.20870(3) 0.20870(3) 0.00964(15) Uani 1 6 d S . .
Cu2 Cu 0.0000 0.0000 0.0000 0.01016(19) Uani 1 12 d S . .
B B 0.5000 0.5000 0.5000 0.0135(14) Uiso 1 12 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 B 2.1207(5) 26 ?
Pd1 B 2.1207(5) 25_544 ?
Pd1 Cu1 2.6395(8) 124_655 ?
Pd1 Cu1 2.6395(8) 99_656 ?
Pd1 Cu1 2.7867(7) 2 ?
Pd1 Cu1 2.7867(7) . ?
Pd1 Cu2 2.8029(7) 52_454 ?
Pd1 Cu2 2.8029(7) 51_454 ?
Pd1 Pd1 2.9118(7) 153 ?
Pd1 Pd1 2.9118(7) 79_454 ?
Pd1 Pd1 2.9118(7) 77_545 ?
Pd1 Pd1 2.9118(7) 179 ?
Cu1 Cu2 2.4133(6) 52_454 ?
Cu1 Cu2 2.4133(6) 51_454 ?
Cu1 Cu2 2.4133(6) 2 ?
Cu1 Cu1 2.6363(12) 52_454 ?
Cu1 Cu1 2.6363(12) 51_454 ?
Cu1 Cu1 2.6363(12) 2 ?
Cu1 Pd1 2.6395(8) 171_556 ?
Cu1 Pd1 2.6395(8) 179 ?
Cu1 Pd1 2.6395(8) 77_545 ?
Cu1 Pd1 2.7867(7) 9 ?
Cu1 Pd1 2.7867(7) 103_656 ?
Cu2 Cu1 2.4133(6) 148 ?
Cu2 Cu1 2.4133(6) 52_454 ?
Cu2 Cu1 2.4133(6) 147 ?
Cu2 Cu1 2.4133(6) 51_454 ?
Cu2 Cu1 2.4133(6) 98 ?
Cu2 Cu1 2.4133(6) 2 ?
Cu2 Pd1 2.8029(7) 51_454 ?
Cu2 Pd1 2.8029(7) 107 ?
Cu2 Pd1 2.8029(7) 11 ?
Cu2 Pd1 2.8029(7) 125 ?
Cu2 Pd1 2.8029(7) 29_544 ?
Cu2 Pd1 2.8029(7) 147 ?
B Pd1 2.1207(5) 177_556 ?
B Pd1 2.1207(5) 25 ?
B Pd1 2.1207(5) 121_655 ?
B Pd1 2.1207(5) 55_464 ?
B Pd1 2.1207(5) 151_656 ?
B Pd1 2.1207(5) 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
B Pd1 B 136.335(14) 26 25_544 ?
B Pd1 Cu1 87.345(5) 26 124_655 ?
B Pd1 Cu1 87.345(5) 25_544 124_655 ?
B Pd1 Cu1 87.345(5) 26 99_656 ?
B Pd1 Cu1 87.345(5) 25_544 99_656 ?
Cu1 Pd1 Cu1 165.69(2) 124_655 99_656 ?
B Pd1 Cu1 140.063(17) 26 2 ?
B Pd1 Cu1 83.602(14) 25_544 2 ?
Cu1 Pd1 Cu1 96.300(9) 124_655 2 ?
Cu1 Pd1 Cu1 96.300(9) 99_656 2 ?
B Pd1 Cu1 83.602(14) 26 . ?
B Pd1 Cu1 140.063(17) 25_544 . ?
Cu1 Pd1 Cu1 96.300(9) 124_655 . ?
Cu1 Pd1 Cu1 96.300(9) 99_656 . ?
Cu1 Pd1 Cu1 56.46(3) 2 . ?
B Pd1 Cu2 105.351(4) 26 52_454 ?
B Pd1 Cu2 105.351(4) 25_544 52_454 ?
Cu1 Pd1 Cu2 141.768(14) 124_655 52_454 ?
Cu1 Pd1 Cu2 52.541(10) 99_656 52_454 ?
Cu1 Pd1 Cu2 51.157(7) 2 52_454 ?
Cu1 Pd1 Cu2 51.157(7) . 52_454 ?
B Pd1 Cu2 105.351(4) 26 51_454 ?
B Pd1 Cu2 105.351(4) 25_544 51_454 ?
Cu1 Pd1 Cu2 52.541(10) 124_655 51_454 ?
Cu1 Pd1 Cu2 141.768(14) 99_656 51_454 ?
Cu1 Pd1 Cu2 51.157(7) 2 51_454 ?
Cu1 Pd1 Cu2 51.157(7) . 51_454 ?
Cu2 Pd1 Cu2 89.227(8) 52_454 51_454 ?
B Pd1 Pd1 147.207(9) 26 153 ?
B Pd1 Pd1 46.644(5) 25_544 153 ?
Cu1 Pd1 Pd1 123.452(7) 124_655 153 ?
Cu1 Pd1 Pd1 60.025(6) 99_656 153 ?
Cu1 Pd1 Pd1 55.135(11) 2 153 ?
Cu1 Pd1 Pd1 101.920(13) . 153 ?
Cu2 Pd1 Pd1 58.707(1) 52_454 153 ?
Cu2 Pd1 Pd1 102.969(10) 51_454 153 ?
B Pd1 Pd1 147.207(9) 26 79_454 ?
B Pd1 Pd1 46.644(5) 25_544 79_454 ?
Cu1 Pd1 Pd1 60.025(6) 124_655 79_454 ?
Cu1 Pd1 Pd1 123.452(7) 99_656 79_454 ?
Cu1 Pd1 Pd1 55.135(11) 2 79_454 ?
Cu1 Pd1 Pd1 101.920(13) . 79_454 ?
Cu2 Pd1 Pd1 102.969(10) 52_454 79_454 ?
Cu2 Pd1 Pd1 58.707(1) 51_454 79_454 ?
Pd1 Pd1 Pd1 63.951(12) 153 79_454 ?
B Pd1 Pd1 46.644(5) 26 77_545 ?
B Pd1 Pd1 147.207(9) 25_544 77_545 ?
Cu1 Pd1 Pd1 123.452(7) 124_655 77_545 ?
Cu1 Pd1 Pd1 60.025(6) 99_656 77_545 ?
Cu1 Pd1 Pd1 101.920(13) 2 77_545 ?
Cu1 Pd1 Pd1 55.135(11) . 77_545 ?
Cu2 Pd1 Pd1 58.707(1) 52_454 77_545 ?
Cu2 Pd1 Pd1 102.969(10) 51_454 77_545 ?
Pd1 Pd1 Pd1 110.688(7) 153 77_545 ?
Pd1 Pd1 Pd1 156.083(11) 79_454 77_545 ?
B Pd1 Pd1 46.644(5) 26 179 ?
B Pd1 Pd1 147.207(9) 25_544 179 ?
Cu1 Pd1 Pd1 60.025(6) 124_655 179 ?
Cu1 Pd1 Pd1 123.452(7) 99_656 179 ?
Cu1 Pd1 Pd1 101.920(13) 2 179 ?
Cu1 Pd1 Pd1 55.135(11) . 179 ?
Cu2 Pd1 Pd1 102.969(10) 52_454 179 ?
Cu2 Pd1 Pd1 58.707(1) 51_454 179 ?
Pd1 Pd1 Pd1 156.083(11) 153 179 ?
Pd1 Pd1 Pd1 110.688(7) 79_454 179 ?
Pd1 Pd1 Pd1 63.951(12) 77_545 179 ?
Cu2 Cu1 Cu2 109.313(14) 52_454 51_454 ?
Cu2 Cu1 Cu2 109.313(14) 52_454 2 ?
Cu2 Cu1 Cu2 109.313(14) 51_454 2 ?
Cu2 Cu1 Cu1 105.635(14) 52_454 52_454 ?
Cu2 Cu1 Cu1 56.894(11) 51_454 52_454 ?
Cu2 Cu1 Cu1 56.894(11) 2 52_454 ?
Cu2 Cu1 Cu1 56.894(11) 52_454 51_454 ?
Cu2 Cu1 Cu1 105.635(14) 51_454 51_454 ?
Cu2 Cu1 Cu1 56.894(11) 2 51_454 ?
Cu1 Cu1 Cu1 60.0 52_454 51_454 ?
Cu2 Cu1 Cu1 56.894(11) 52_454 2 ?
Cu2 Cu1 Cu1 56.894(11) 51_454 2 ?
Cu2 Cu1 Cu1 105.635(14) 2 2 ?
Cu1 Cu1 Cu1 60.0 52_454 2 ?
Cu1 Cu1 Cu1 60.0 51_454 2 ?
Cu2 Cu1 Pd1 124.449(11) 52_454 171_556 ?
Cu2 Cu1 Pd1 124.449(11) 51_454 171_556 ?
Cu2 Cu1 Pd1 67.210(8) 2 171_556 ?
Cu1 Cu1 Pd1 114.082(9) 52_454 171_556 ?
Cu1 Cu1 Pd1 114.082(9) 51_454 171_556 ?
Cu1 Cu1 Pd1 172.845(11) 2 171_556 ?
Cu2 Cu1 Pd1 124.449(11) 52_454 179 ?
Cu2 Cu1 Pd1 67.210(8) 51_454 179 ?
Cu2 Cu1 Pd1 124.449(11) 2 179 ?
Cu1 Cu1 Pd1 114.082(9) 52_454 179 ?
Cu1 Cu1 Pd1 172.845(11) 51_454 179 ?
Cu1 Cu1 Pd1 114.082(9) 2 179 ?
Pd1 Cu1 Pd1 71.490(18) 171_556 179 ?
Cu2 Cu1 Pd1 67.210(8) 52_454 77_545 ?
Cu2 Cu1 Pd1 124.449(11) 51_454 77_545 ?
Cu2 Cu1 Pd1 124.449(11) 2 77_545 ?
Cu1 Cu1 Pd1 172.845(11) 52_454 77_545 ?
Cu1 Cu1 Pd1 114.082(9) 51_454 77_545 ?
Cu1 Cu1 Pd1 114.082(9) 2 77_545 ?
Pd1 Cu1 Pd1 71.490(18) 171_556 77_545 ?
Pd1 Cu1 Pd1 71.490(18) 179 77_545 ?
Cu2 Cu1 Pd1 64.770(2) 52_454 9 ?
Cu2 Cu1 Pd1 167.40(3) 51_454 9 ?
Cu2 Cu1 Pd1 64.770(2) 2 9 ?
Cu1 Cu1 Pd1 112.736(11) 52_454 9 ?
Cu1 Cu1 Pd1 61.770(13) 51_454 9 ?
Cu1 Cu1 Pd1 112.736(11) 2 9 ?
Pd1 Cu1 Pd1 64.840(7) 171_556 9 ?
Pd1 Cu1 Pd1 125.39(2) 179 9 ?
Pd1 Cu1 Pd1 64.840(7) 77_545 9 ?
Cu2 Cu1 Pd1 167.40(3) 52_454 103_656 ?
Cu2 Cu1 Pd1 64.770(2) 51_454 103_656 ?
Cu2 Cu1 Pd1 64.770(2) 2 103_656 ?
Cu1 Cu1 Pd1 61.770(13) 52_454 103_656 ?
Cu1 Cu1 Pd1 112.736(11) 51_454 103_656 ?
Cu1 Cu1 Pd1 112.736(11) 2 103_656 ?
Pd1 Cu1 Pd1 64.840(7) 171_556 103_656 ?
Pd1 Cu1 Pd1 64.840(7) 179 103_656 ?
Pd1 Cu1 Pd1 125.39(2) 77_545 103_656 ?
Pd1 Cu1 Pd1 118.523(6) 9 103_656 ?
Cu2 Cu1 Pd1 64.770(2) 52_454 . ?
Cu2 Cu1 Pd1 64.770(2) 51_454 . ?
Cu2 Cu1 Pd1 167.40(3) 2 . ?
Cu1 Cu1 Pd1 112.736(11) 52_454 . ?
Cu1 Cu1 Pd1 112.736(11) 51_454 . ?
Cu1 Cu1 Pd1 61.770(13) 2 . ?
Pd1 Cu1 Pd1 125.39(2) 171_556 . ?
Pd1 Cu1 Pd1 64.840(7) 179 . ?
Pd1 Cu1 Pd1 64.840(7) 77_545 . ?
Pd1 Cu1 Pd1 118.523(6) 9 . ?
Pd1 Cu1 Pd1 118.523(6) 103_656 . ?
Cu1 Cu2 Cu1 180.000(12) 148 52_454 ?
Cu1 Cu2 Cu1 66.21(2) 148 147 ?
Cu1 Cu2 Cu1 113.79(2) 52_454 147 ?
Cu1 Cu2 Cu1 113.79(2) 148 51_454 ?
Cu1 Cu2 Cu1 66.21(2) 52_454 51_454 ?
Cu1 Cu2 Cu1 180.000(5) 147 51_454 ?
Cu1 Cu2 Cu1 66.21(2) 148 98 ?
Cu1 Cu2 Cu1 113.79(2) 52_454 98 ?
Cu1 Cu2 Cu1 66.21(2) 147 98 ?
Cu1 Cu2 Cu1 113.79(2) 51_454 98 ?
Cu1 Cu2 Cu1 113.79(2) 148 2 ?
Cu1 Cu2 Cu1 66.21(2) 52_454 2 ?
Cu1 Cu2 Cu1 113.79(2) 147 2 ?
Cu1 Cu2 Cu1 66.21(2) 51_454 2 ?
Cu1 Cu2 Cu1 180.00(3) 98 2 ?
Cu1 Cu2 Pd1 115.927(6) 148 51_454 ?
Cu1 Cu2 Pd1 64.073(6) 52_454 51_454 ?
Cu1 Cu2 Pd1 115.927(6) 147 51_454 ?
Cu1 Cu2 Pd1 64.073(6) 51_454 51_454 ?
Cu1 Cu2 Pd1 60.248(15) 98 51_454 ?
Cu1 Cu2 Pd1 119.752(15) 2 51_454 ?
Cu1 Cu2 Pd1 64.073(6) 148 107 ?
Cu1 Cu2 Pd1 115.927(6) 52_454 107 ?
Cu1 Cu2 Pd1 119.752(15) 147 107 ?
Cu1 Cu2 Pd1 60.248(15) 51_454 107 ?
Cu1 Cu2 Pd1 64.073(6) 98 107 ?
Cu1 Cu2 Pd1 115.927(6) 2 107 ?
Pd1 Cu2 Pd1 62.586(2) 51_454 107 ?
Cu1 Cu2 Pd1 115.927(6) 148 11 ?
Cu1 Cu2 Pd1 64.073(6) 52_454 11 ?
Cu1 Cu2 Pd1 60.248(15) 147 11 ?
Cu1 Cu2 Pd1 119.752(15) 51_454 11 ?
Cu1 Cu2 Pd1 115.927(6) 98 11 ?
Cu1 Cu2 Pd1 64.073(6) 2 11 ?
Pd1 Cu2 Pd1 117.414(2) 51_454 11 ?
Pd1 Cu2 Pd1 180.000(8) 107 11 ?
Cu1 Cu2 Pd1 60.248(15) 148 125 ?
Cu1 Cu2 Pd1 119.752(15) 52_454 125 ?
Cu1 Cu2 Pd1 115.927(6) 147 125 ?
Cu1 Cu2 Pd1 64.073(6) 51_454 125 ?
Cu1 Cu2 Pd1 115.927(6) 98 125 ?
Cu1 Cu2 Pd1 64.073(6) 2 125 ?
Pd1 Cu2 Pd1 117.414(2) 51_454 125 ?
Pd1 Cu2 Pd1 62.586(2) 107 125 ?
Pd1 Cu2 Pd1 117.414(2) 11 125 ?
Cu1 Cu2 Pd1 119.752(15) 148 29_544 ?
Cu1 Cu2 Pd1 60.248(15) 52_454 29_544 ?
Cu1 Cu2 Pd1 64.073(6) 147 29_544 ?
Cu1 Cu2 Pd1 115.927(6) 51_454 29_544 ?
Cu1 Cu2 Pd1 64.073(6) 98 29_544 ?
Cu1 Cu2 Pd1 115.927(6) 2 29_544 ?
Pd1 Cu2 Pd1 62.586(2) 51_454 29_544 ?
Pd1 Cu2 Pd1 117.414(2) 107 29_544 ?
Pd1 Cu2 Pd1 62.586(2) 11 29_544 ?
Pd1 Cu2 Pd1 180.000(8) 125 29_544 ?
Cu1 Cu2 Pd1 64.073(6) 148 147 ?
Cu1 Cu2 Pd1 115.927(6) 52_454 147 ?
Cu1 Cu2 Pd1 64.073(6) 147 147 ?
Cu1 Cu2 Pd1 115.927(6) 51_454 147 ?
Cu1 Cu2 Pd1 119.752(15) 98 147 ?
Cu1 Cu2 Pd1 60.248(15) 2 147 ?
Pd1 Cu2 Pd1 180.000(8) 51_454 147 ?
Pd1 Cu2 Pd1 117.414(2) 107 147 ?
Pd1 Cu2 Pd1 62.586(2) 11 147 ?
Pd1 Cu2 Pd1 62.586(2) 125 147 ?
Pd1 Cu2 Pd1 117.414(2) 29_544 147 ?
Pd1 B Pd1 86.711(10) 177_556 25 ?
Pd1 B Pd1 93.289(10) 177_556 121_655 ?
Pd1 B Pd1 180.0 25 121_655 ?
Pd1 B Pd1 93.289(10) 177_556 55_464 ?
Pd1 B Pd1 86.711(10) 25 55_464 ?
Pd1 B Pd1 93.289(10) 121_655 55_464 ?
Pd1 B Pd1 86.711(10) 177_556 151_656 ?
Pd1 B Pd1 93.289(10) 25 151_656 ?
Pd1 B Pd1 86.711(10) 121_655 151_656 ?
Pd1 B Pd1 180.0 55_464 151_656 ?
Pd1 B Pd1 180.0 177_556 81 ?
Pd1 B Pd1 93.289(10) 25 81 ?
Pd1 B Pd1 86.711(10) 121_655 81 ?
Pd1 B Pd1 86.711(10) 55_464 81 ?
Pd1 B Pd1 93.289(10) 151_656 81 ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        32.47
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.137
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pd5Cu5B2
_database_code_depnum_ccdc_archive 'CCDC 1444770'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_date             2015-08-29T19:26:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'B2 Cu5 Pd5'
_chemical_formula_weight         871.32
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 m'
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_Int_Tables_number      216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'y, x, z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'z, -y, -x'
'z, y, x'
'-z, y, -x'
'-z, -y, x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'x, z, y'
'x, -z, -y'
'-x, z, -y'
'-x, -z, y'
'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'
'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'
'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'
'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'
'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, y+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'
'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'
'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'
'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'
'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, y+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'
'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'
'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'
'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'
'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, y'

_cell_length_a                   10.5273(5)
_cell_length_b                   10.5273(5)
_cell_length_c                   10.5273(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1166.68(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      32.33

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    9.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    32.717
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_number            246
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_full        32.33
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_reflns_number_total             246
_reflns_number_gt                244
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0120P)²+2.9025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000105(17)
_refine_ls_number_reflns         246
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0266
_refine_ls_wR_factor_gt          0.0265
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.44204(5) 0.75 0.75 0.00802(13) Uani 1 4 d S . .
Cu1 Cu 0.82270(8) 1 1 0.0088(2) Uani 1 4 d S . .
Cu2 Cu 0.83327(6) 0.83327(6) 0.83327(6) 0.00600(18) Uani 1 6 d S . .
Pd2 Pd 0.59527(3) 0.59527(3) 0.59527(3) 0.00592(14) Uani 1 6 d S . .
B1 B 0.3881(5) 0.3881(5) 0.3881(5) 0.0118(15) Uiso 1 6 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 B1 2.133(6) 2_566 ?
Pd1 B1 2.133(6) 25 ?
Pd1 Cu2 2.6705(5) 52_656 ?
Pd1 Cu2 2.6705(5) 75_665 ?
Pd1 Cu1 2.8079(3) 81_445 ?
Pd1 Cu1 2.8079(3) 55_656 ?
Pd1 Cu1 2.8079(3) 59_476 ?
Pd1 Cu1 2.8079(3) 77_467 ?
Pd1 Pd2 2.8122(3) 26_566 ?
Pd1 Pd2 2.8122(3) . ?
Pd1 Pd1 2.8591(7) 83_466 ?
Pd1 Pd1 2.8591(7) 53_466 ?
Cu1 Cu2 2.4847(8) . ?
Cu1 Cu2 2.4847(8) 2_577 ?
Cu1 Cu1 2.6396(13) 9 ?
Cu1 Cu1 2.6396(13) 7_757 ?
Cu1 Cu1 2.6396(13) 11_577 ?
Cu1 Cu1 2.6396(13) 5_577 ?
Cu1 Pd2 2.7828(8) 26_566 ?
Cu1 Pd2 2.7828(8) 25 ?
Cu1 Pd1 2.8079(3) 29_566 ?
Cu1 Pd1 2.8079(3) 35_566 ?
Cu1 Pd1 2.8079(3) 33 ?
Cu1 Pd1 2.8079(3) 79_657 ?
Cu2 Cu2 2.4795(17) 52_656 ?
Cu2 Cu2 2.4795(17) 75_665 ?
Cu2 Cu2 2.4795(17) 26_566 ?
Cu2 Cu1 2.4847(8) 9 ?
Cu2 Cu1 2.4847(8) 7_757 ?
Cu2 Pd1 2.6705(5) 35_566 ?
Cu2 Pd1 2.6705(5) 29_566 ?
Cu2 Pd1 2.6705(5) 75_665 ?
Cu2 Pd2 2.7220(6) 52_656 ?
Cu2 Pd2 2.7220(6) 26_566 ?
Cu2 Pd2 2.7220(6) 75_665 ?
Pd2 B1 2.195(6) 4_656 ?
Pd2 B1 2.195(6) 3_665 ?
Pd2 B1 2.195(6) 2_566 ?
Pd2 Cu2 2.7220(6) 52_656 ?
Pd2 Cu2 2.7220(6) 26_566 ?
Pd2 Cu2 2.7220(6) 75_665 ?
Pd2 Cu1 2.7828(8) 25_544 ?
Pd2 Cu1 2.7828(8) 55_656 ?
Pd2 Cu1 2.7828(8) 81_445 ?
Pd2 Pd1 2.8122(3) 9 ?
Pd2 Pd1 2.8122(3) 55_656 ?
B1 Pd1 2.133(6) 81_445 ?
B1 Pd1 2.133(6) 25_544 ?
B1 Pd1 2.133(6) 7_656 ?
B1 Pd2 2.195(6) 4_656 ?
B1 Pd2 2.195(6) 2_566 ?
B1 Pd2 2.195(6) 3_665 ?

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
B1 Pd1 B1 149.1(4) 2_566 25 ?
B1 Pd1 Cu2 103.64(18) 2_566 52_656 ?
B1 Pd1 Cu2 103.64(18) 25 52_656 ?
B1 Pd1 Cu2 103.64(18) 2_566 75_665 ?
B1 Pd1 Cu2 103.64(18) 25 75_665 ?
Cu2 Pd1 Cu2 55.32(5) 52_656 75_665 ?
B1 Pd1 Cu1 66.72(7) 2_566 81_445 ?
B1 Pd1 Cu1 120.73(3) 25 81_445 ?
Cu2 Pd1 Cu1 101.81(3) 52_656 81_445 ?
Cu2 Pd1 Cu1 53.87(2) 75_665 81_445 ?
B1 Pd1 Cu1 66.72(7) 2_566 55_656 ?
B1 Pd1 Cu1 120.73(3) 25 55_656 ?
Cu2 Pd1 Cu1 53.87(2) 52_656 55_656 ?
Cu2 Pd1 Cu1 101.81(3) 75_665 55_656 ?
Cu1 Pd1 Cu1 117.63(3) 81_445 55_656 ?
B1 Pd1 Cu1 120.73(3) 2_566 59_476 ?
B1 Pd1 Cu1 66.72(7) 25 59_476 ?
Cu2 Pd1 Cu1 53.87(2) 52_656 59_476 ?
Cu2 Pd1 Cu1 101.81(3) 75_665 59_476 ?
Cu1 Pd1 Cu1 154.90(2) 81_445 59_476 ?
Cu1 Pd1 Cu1 56.07(3) 55_656 59_476 ?
B1 Pd1 Cu1 120.73(3) 2_566 77_467 ?
B1 Pd1 Cu1 66.72(7) 25 77_467 ?
Cu2 Pd1 Cu1 101.81(3) 52_656 77_467 ?
Cu2 Pd1 Cu1 53.87(2) 75_665 77_467 ?
Cu1 Pd1 Cu1 56.07(3) 81_445 77_467 ?
Cu1 Pd1 Cu1 154.90(2) 55_656 77_467 ?
Cu1 Pd1 Cu1 117.63(4) 59_476 77_467 ?
B1 Pd1 Pd2 160.4(2) 2_566 26_566 ?
B1 Pd1 Pd2 50.4(2) 25 26_566 ?
Cu2 Pd1 Pd2 59.467(17) 52_656 26_566 ?
Cu2 Pd1 Pd2 59.467(17) 75_665 26_566 ?
Cu1 Pd1 Pd2 105.093(17) 81_445 26_566 ?
Cu1 Pd1 Pd2 105.093(17) 55_656 26_566 ?
Cu1 Pd1 Pd2 59.359(16) 59_476 26_566 ?
Cu1 Pd1 Pd2 59.359(16) 77_467 26_566 ?
B1 Pd1 Pd2 50.4(2) 2_566 . ?
B1 Pd1 Pd2 160.4(2) 25 . ?
Cu2 Pd1 Pd2 59.467(17) 52_656 . ?
Cu2 Pd1 Pd2 59.467(17) 75_665 . ?
Cu1 Pd1 Pd2 59.359(16) 81_445 . ?
Cu1 Pd1 Pd2 59.359(16) 55_656 . ?
Cu1 Pd1 Pd2 105.093(17) 59_476 . ?
Cu1 Pd1 Pd2 105.093(17) 77_467 . ?
Pd2 Pd1 Pd2 110.00(3) 26_566 . ?
B1 Pd1 Pd1 47.91(15) 2_566 83_466 ?
B1 Pd1 Pd1 107.08(17) 25 83_466 ?
Cu2 Pd1 Pd1 113.215(19) 52_656 83_466 ?
Cu2 Pd1 Pd1 149.139(5) 75_665 83_466 ?
Cu1 Pd1 Pd1 110.266(13) 81_445 83_466 ?
Cu1 Pd1 Pd1 59.395(10) 55_656 83_466 ?
Cu1 Pd1 Pd1 87.760(15) 59_476 83_466 ?
Cu1 Pd1 Pd1 144.726(12) 77_467 83_466 ?
Pd2 Pd1 Pd1 144.603(8) 26_566 83_466 ?
Pd2 Pd1 Pd1 89.772(14) . 83_466 ?
B1 Pd1 Pd1 47.91(15) 2_566 53_466 ?
B1 Pd1 Pd1 107.08(17) 25 53_466 ?
Cu2 Pd1 Pd1 149.139(5) 52_656 53_466 ?
Cu2 Pd1 Pd1 113.215(19) 75_665 53_466 ?
Cu1 Pd1 Pd1 59.395(10) 81_445 53_466 ?
Cu1 Pd1 Pd1 110.266(13) 55_656 53_466 ?
Cu1 Pd1 Pd1 144.726(12) 59_476 53_466 ?
Cu1 Pd1 Pd1 87.760(15) 77_467 53_466 ?
Pd2 Pd1 Pd1 144.603(8) 26_566 53_466 ?
Pd2 Pd1 Pd1 89.772(14) . 53_466 ?
Pd1 Pd1 Pd1 60 83_466 53_466 ?
Cu2 Cu1 Cu2 174.87(4) . 2_577 ?
Cu2 Cu1 Cu1 57.915(16) . 9 ?
Cu2 Cu1 Cu1 117.893(16) 2_577 9 ?
Cu2 Cu1 Cu1 57.915(16) . 7_757 ?
Cu2 Cu1 Cu1 117.893(16) 2_577 7_757 ?
Cu1 Cu1 Cu1 60 9 7_757 ?
Cu2 Cu1 Cu1 117.893(16) . 11_577 ?
Cu2 Cu1 Cu1 57.915(16) 2_577 11_577 ?
Cu1 Cu1 Cu1 90 9 11_577 ?
Cu1 Cu1 Cu1 60 7_757 11_577 ?
Cu2 Cu1 Cu1 117.893(16) . 5_577 ?
Cu2 Cu1 Cu1 57.915(16) 2_577 5_577 ?
Cu1 Cu1 Cu1 60 9 5_577 ?
Cu1 Cu1 Cu1 90 7_757 5_577 ?
Cu1 Cu1 Cu1 60 11_577 5_577 ?
Cu2 Cu1 Pd2 61.924(19) . 26_566 ?
Cu2 Cu1 Pd2 123.21(3) 2_577 26_566 ?
Cu1 Cu1 Pd2 110.703(13) 9 26_566 ?
Cu1 Cu1 Pd2 110.703(14) 7_757 26_566 ?
Cu1 Cu1 Pd2 149.679(2) 11_577 26_566 ?
Cu1 Cu1 Pd2 149.679(2) 5_577 26_566 ?
Cu2 Cu1 Pd2 123.21(3) . 25 ?
Cu2 Cu1 Pd2 61.924(19) 2_577 25 ?
Cu1 Cu1 Pd2 149.679(2) 9 25 ?
Cu1 Cu1 Pd2 149.679(2) 7_757 25 ?
Cu1 Cu1 Pd2 110.703(13) 11_577 25 ?
Cu1 Cu1 Pd2 110.703(13) 5_577 25 ?
Pd2 Cu1 Pd2 61.29(3) 26_566 25 ?
Cu2 Cu1 Pd1 60.238(10) . 29_566 ?
Cu2 Cu1 Pd1 121.387(11) 2_577 29_566 ?
Cu1 Cu1 Pd1 61.964(17) 9 29_566 ?
Cu1 Cu1 Pd1 110.266(13) 7_757 29_566 ?
Cu1 Cu1 Pd1 148.814(17) 11_577 29_566 ?
Cu1 Cu1 Pd1 92.240(15) 5_577 29_566 ?
Pd2 Cu1 Pd1 60.397(13) 26_566 29_566 ?
Pd2 Cu1 Pd1 91.43(2) 25 29_566 ?
Cu2 Cu1 Pd1 60.238(10) . 35_566 ?
Cu2 Cu1 Pd1 121.387(11) 2_577 35_566 ?
Cu1 Cu1 Pd1 110.266(13) 9 35_566 ?
Cu1 Cu1 Pd1 61.964(17) 7_757 35_566 ?
Cu1 Cu1 Pd1 92.240(15) 11_577 35_566 ?
Cu1 Cu1 Pd1 148.814(17) 5_577 35_566 ?
Pd2 Cu1 Pd1 60.397(13) 26_566 35_566 ?
Pd2 Cu1 Pd1 91.43(2) 25 35_566 ?
Pd1 Cu1 Pd1 109.45(2) 29_566 35_566 ?
Cu2 Cu1 Pd1 121.387(11) . 33 ?
Cu2 Cu1 Pd1 60.238(10) 2_577 33 ?
Cu1 Cu1 Pd1 92.240(15) 9 33 ?
Cu1 Cu1 Pd1 148.814(17) 7_757 33 ?
Cu1 Cu1 Pd1 110.266(13) 11_577 33 ?
Cu1 Cu1 Pd1 61.964(17) 5_577 33 ?
Pd2 Cu1 Pd1 91.43(2) 26_566 33 ?
Pd2 Cu1 Pd1 60.397(13) 25 33 ?
Pd1 Cu1 Pd1 61.209(19) 29_566 33 ?
Pd1 Cu1 Pd1 148.37(4) 35_566 33 ?
Cu2 Cu1 Pd1 121.387(12) . 79_657 ?
Cu2 Cu1 Pd1 60.238(10) 2_577 79_657 ?
Cu1 Cu1 Pd1 148.814(17) 9 79_657 ?
Cu1 Cu1 Pd1 92.240(15) 7_757 79_657 ?
Cu1 Cu1 Pd1 61.964(17) 11_577 79_657 ?
Cu1 Cu1 Pd1 110.266(13) 5_577 79_657 ?
Pd2 Cu1 Pd1 91.43(2) 26_566 79_657 ?
Pd2 Cu1 Pd1 60.397(13) 25 79_657 ?
Pd1 Cu1 Pd1 148.37(4) 29_566 79_657 ?
Pd1 Cu1 Pd1 61.209(19) 35_566 79_657 ?
Pd1 Cu1 Pd1 109.45(2) 33 79_657 ?
Cu2 Cu2 Cu2 60 52_656 75_665 ?
Cu2 Cu2 Cu2 60 52_656 26_566 ?
Cu2 Cu2 Cu2 60 75_665 26_566 ?
Cu2 Cu2 Cu1 117.893(16) 52_656 . ?
Cu2 Cu2 Cu1 117.893(16) 75_665 . ?
Cu2 Cu2 Cu1 177.43(2) 26_566 . ?
Cu2 Cu2 Cu1 117.893(16) 52_656 9 ?
Cu2 Cu2 Cu1 177.433(19) 75_665 9 ?
Cu2 Cu2 Cu1 117.893(16) 26_566 9 ?
Cu1 Cu2 Cu1 64.17(3) . 9 ?
Cu2 Cu2 Cu1 177.433(19) 52_656 7_757 ?
Cu2 Cu2 Cu1 117.893(16) 75_665 7_757 ?
Cu2 Cu2 Cu1 117.893(16) 26_566 7_757 ?
Cu1 Cu2 Cu1 64.17(3) . 7_757 ?
Cu1 Cu2 Cu1 64.17(3) 9 7_757 ?
Cu2 Cu2 Pd1 113.215(19) 52_656 35_566 ?
Cu2 Cu2 Pd1 62.34(2) 75_665 35_566 ?
Cu2 Cu2 Pd1 113.215(19) 26_566 35_566 ?
Cu1 Cu2 Pd1 65.890(18) . 35_566 ?
Cu1 Cu2 Pd1 120.23(3) 9 35_566 ?
Cu1 Cu2 Pd1 65.890(18) 7_757 35_566 ?
Cu2 Cu2 Pd1 62.34(2) 52_656 29_566 ?
Cu2 Cu2 Pd1 113.215(19) 75_665 29_566 ?
Cu2 Cu2 Pd1 113.215(19) 26_566 29_566 ?
Cu1 Cu2 Pd1 65.890(18) . 29_566 ?
Cu1 Cu2 Pd1 65.890(18) 9 29_566 ?
Cu1 Cu2 Pd1 120.23(3) 7_757 29_566 ?
Pd1 Cu2 Pd1 118.277(10) 35_566 29_566 ?
Cu2 Cu2 Pd1 113.215(19) 52_656 75_665 ?
Cu2 Cu2 Pd1 113.215(19) 75_665 75_665 ?
Cu2 Cu2 Pd1 62.34(2) 26_566 75_665 ?
Cu1 Cu2 Pd1 120.23(3) . 75_665 ?
Cu1 Cu2 Pd1 65.890(18) 9 75_665 ?
Cu1 Cu2 Pd1 65.890(18) 7_757 75_665 ?
Pd1 Cu2 Pd1 118.277(10) 35_566 75_665 ?
Pd1 Cu2 Pd1 118.277(10) 29_566 75_665 ?
Cu2 Cu2 Pd2 113.01(2) 52_656 52_656 ?
Cu2 Cu2 Pd2 62.906(18) 75_665 52_656 ?
Cu2 Cu2 Pd2 62.906(18) 26_566 52_656 ?
Cu1 Cu2 Pd2 117.86(2) . 52_656 ?
Cu1 Cu2 Pd2 117.86(2) 9 52_656 ?
Cu1 Cu2 Pd2 64.43(2) 7_757 52_656 ?
Pd1 Cu2 Pd2 62.857(3) 35_566 52_656 ?
Pd1 Cu2 Pd2 175.35(4) 29_566 52_656 ?
Pd1 Cu2 Pd2 62.857(3) 75_665 52_656 ?
Cu2 Cu2 Pd2 62.906(18) 52_656 26_566 ?
Cu2 Cu2 Pd2 62.906(18) 75_665 26_566 ?
Cu2 Cu2 Pd2 113.01(2) 26_566 26_566 ?
Cu1 Cu2 Pd2 64.43(2) . 26_566 ?
Cu1 Cu2 Pd2 117.86(2) 9 26_566 ?
Cu1 Cu2 Pd2 117.86(2) 7_757 26_566 ?
Pd1 Cu2 Pd2 62.857(3) 35_566 26_566 ?
Pd1 Cu2 Pd2 62.857(3) 29_566 26_566 ?
Pd1 Cu2 Pd2 175.35(4) 75_665 26_566 ?
Pd2 Cu2 Pd2 115.619(15) 52_656 26_566 ?
Cu2 Cu2 Pd2 62.906(18) 52_656 75_665 ?
Cu2 Cu2 Pd2 113.01(2) 75_665 75_665 ?
Cu2 Cu2 Pd2 62.906(18) 26_566 75_665 ?
Cu1 Cu2 Pd2 117.86(2) . 75_665 ?
Cu1 Cu2 Pd2 64.43(2) 9 75_665 ?
Cu1 Cu2 Pd2 117.86(2) 7_757 75_665 ?
Pd1 Cu2 Pd2 175.35(4) 35_566 75_665 ?
Pd1 Cu2 Pd2 62.857(3) 29_566 75_665 ?
Pd1 Cu2 Pd2 62.857(3) 75_665 75_665 ?
Pd2 Cu2 Pd2 115.619(15) 52_656 75_665 ?
Pd2 Cu2 Pd2 115.619(15) 26_566 75_665 ?
B1 Pd2 B1 98.8(2) 4_656 3_665 ?
B1 Pd2 B1 98.8(2) 4_656 2_566 ?
B1 Pd2 B1 98.8(2) 3_665 2_566 ?
B1 Pd2 Cu2 150.51(19) 4_656 52_656 ?
B1 Pd2 Cu2 100.32(17) 3_665 52_656 ?
B1 Pd2 Cu2 100.32(17) 2_566 52_656 ?
B1 Pd2 Cu2 100.31(17) 4_656 26_566 ?
B1 Pd2 Cu2 100.31(17) 3_665 26_566 ?
B1 Pd2 Cu2 150.51(19) 2_566 26_566 ?
Cu2 Pd2 Cu2 54.19(4) 52_656 26_566 ?
B1 Pd2 Cu2 100.31(17) 4_656 75_665 ?
B1 Pd2 Cu2 150.51(19) 3_665 75_665 ?
B1 Pd2 Cu2 100.31(17) 2_566 75_665 ?
Cu2 Pd2 Cu2 54.19(4) 52_656 75_665 ?
Cu2 Pd2 Cu2 54.19(4) 26_566 75_665 ?
B1 Pd2 Cu1 66.55(6) 4_656 25_544 ?
B1 Pd2 Cu1 66.55(6) 3_665 25_544 ?
B1 Pd2 Cu1 155.84(19) 2_566 25_544 ?
Cu2 Pd2 Cu1 101.161(17) 52_656 25_544 ?
Cu2 Pd2 Cu1 53.65(3) 26_566 25_544 ?
Cu2 Pd2 Cu1 101.161(17) 75_665 25_544 ?
B1 Pd2 Cu1 155.84(19) 4_656 55_656 ?
B1 Pd2 Cu1 66.55(6) 3_665 55_656 ?
B1 Pd2 Cu1 66.55(6) 2_566 55_656 ?
Cu2 Pd2 Cu1 53.65(3) 52_656 55_656 ?
Cu2 Pd2 Cu1 101.161(17) 26_566 55_656 ?
Cu2 Pd2 Cu1 101.161(17) 75_665 55_656 ?
Cu1 Pd2 Cu1 119.358(4) 25_544 55_656 ?
B1 Pd2 Cu1 66.55(6) 4_656 81_445 ?
B1 Pd2 Cu1 155.84(19) 3_665 81_445 ?
B1 Pd2 Cu1 66.55(6) 2_566 81_445 ?
Cu2 Pd2 Cu1 101.161(17) 52_656 81_445 ?
Cu2 Pd2 Cu1 101.161(17) 26_566 81_445 ?
Cu2 Pd2 Cu1 53.65(3) 75_665 81_445 ?
Cu1 Pd2 Cu1 119.358(4) 25_544 81_445 ?
Cu1 Pd2 Cu1 119.358(4) 55_656 81_445 ?
B1 Pd2 Pd1 125.104(16) 4_656 . ?
B1 Pd2 Pd1 125.104(16) 3_665 . ?
B1 Pd2 Pd1 48.52(19) 2_566 . ?
Cu2 Pd2 Pd1 57.676(14) 52_656 . ?
Cu2 Pd2 Pd1 101.99(3) 26_566 . ?
Cu2 Pd2 Pd1 57.676(14) 75_665 . ?
Cu1 Pd2 Pd1 155.64(3) 25_544 . ?
Cu1 Pd2 Pd1 60.244(4) 55_656 . ?
Cu1 Pd2 Pd1 60.244(4) 81_445 . ?
B1 Pd2 Pd1 125.104(16) 4_656 9 ?
B1 Pd2 Pd1 48.52(19) 3_665 9 ?
B1 Pd2 Pd1 125.104(16) 2_566 9 ?
Cu2 Pd2 Pd1 57.676(14) 52_656 9 ?
Cu2 Pd2 Pd1 57.676(14) 26_566 9 ?
Cu2 Pd2 Pd1 101.99(3) 75_665 9 ?
Cu1 Pd2 Pd1 60.244(4) 25_544 9 ?
Cu1 Pd2 Pd1 60.244(4) 55_656 9 ?
Cu1 Pd2 Pd1 155.64(3) 81_445 9 ?
Pd1 Pd2 Pd1 109.207(17) . 9 ?
B1 Pd2 Pd1 48.52(19) 4_656 55_656 ?
B1 Pd2 Pd1 125.104(16) 3_665 55_656 ?
B1 Pd2 Pd1 125.104(16) 2_566 55_656 ?
Cu2 Pd2 Pd1 101.99(3) 52_656 55_656 ?
Cu2 Pd2 Pd1 57.676(14) 26_566 55_656 ?
Cu2 Pd2 Pd1 57.676(14) 75_665 55_656 ?
Cu1 Pd2 Pd1 60.244(4) 25_544 55_656 ?
Cu1 Pd2 Pd1 155.64(3) 55_656 55_656 ?
Cu1 Pd2 Pd1 60.244(4) 81_445 55_656 ?
Pd1 Pd2 Pd1 109.207(17) . 55_656 ?
Pd1 Pd2 Pd1 109.207(17) 9 55_656 ?
Pd1 B1 Pd1 84.2(3) 81_445 25_544 ?
Pd1 B1 Pd1 84.2(3) 81_445 7_656 ?
Pd1 B1 Pd1 84.2(3) 25_544 7_656 ?
Pd1 B1 Pd2 135.26(2) 81_445 4_656 ?
Pd1 B1 Pd2 135.26(2) 25_544 4_656 ?
Pd1 B1 Pd2 81.04(2) 7_656 4_656 ?
Pd1 B1 Pd2 135.26(2) 81_445 2_566 ?
Pd1 B1 Pd2 81.04(2) 25_544 2_566 ?
Pd1 B1 Pd2 135.26(2) 7_656 2_566 ?
Pd2 B1 Pd2 80.5(3) 4_656 2_566 ?
Pd1 B1 Pd2 81.04(2) 81_445 3_665 ?
Pd1 B1 Pd2 135.26(2) 25_544 3_665 ?
Pd1 B1 Pd2 135.26(2) 7_656 3_665 ?
Pd2 B1 Pd2 80.5(3) 4_656 3_665 ?
Pd2 B1 Pd2 80.5(3) 2_566 3_665 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pd6Cu4B2
_database_code_depnum_ccdc_archive 'CCDC 1444771'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_audit_creation_date             2015-08-29T21:01:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'B2 Cu4 Pd6'
_chemical_formula_weight         914.18
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 m'
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_Int_Tables_number      216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'y, x, z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'z, -y, -x'
'z, y, x'
'-z, y, -x'
'-z, -y, x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'x, z, y'
'x, -z, -y'
'-x, z, -y'
'-x, -z, y'
'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'
'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'
'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'
'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'
'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, y+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'
'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'
'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'
'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'
'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, y+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'
'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'
'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'
'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'
'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, y'

_cell_length_a                   10.5981(5)
_cell_length_b                   10.5981(5)
_cell_length_c                   10.5981(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1190.38(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    299
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      35.04

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       prism
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    10.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    31.515
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_number            281
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_full        34.96
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.93
_reflns_number_total             281
_reflns_number_gt                270
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0078P)²+6.0122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000120(13)
_refine_ls_number_reflns         281
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0248
_refine_ls_wR_factor_gt          0.0244
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.21
_refine_diff_density_rms         0.239

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.55784(5) 0.25 0.25 0.00978(13) Uani 1 4 d S . .
Cu1 Cu 0.18223(8) 0 0 0.0123(2) Uani 0.682(3) 4 d SP . .
Pd11 Pd 0.18223(8) 0 0 0.0123(2) Uani 0.318(3) 4 d SP . .
Cu2 Cu 0.16755(6) 0.16755(6) 0.16755(6) 0.00807(19) Uani 1 6 d S . .
Pd2 Pd 0.40491(4) 0.40491(4) 0.40491(4) 0.00757(14) Uani 1 6 d S . .
B1 B 0.6130(6) 0.6130(6) 0.6130(6) 0.015(2) Uiso 1 6 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 B1 2.135(6) 2_566 ?
Pd1 B1 2.135(6) 25_544 ?
Pd1 Cu2 2.6894(6) 52 ?
Pd1 Cu2 2.6894(6) 75 ?
Pd1 Pd11 2.8127(3) 59 ?
Pd1 Pd11 2.8127(3) 77 ?
Pd1 Cu1 2.8127(3) 77 ?
Pd1 Cu1 2.8127(3) 59 ?
Pd1 Pd11 2.8127(3) 81 ?
Pd1 Cu1 2.8127(3) 81 ?
Pd1 Cu1 2.8127(3) 55 ?
Pd1 Pd11 2.8127(3) 55 ?
Cu1 Cu2 2.5160(8) 2 ?
Cu1 Cu2 2.5160(8) . ?
Cu1 Pd11 2.7313(12) 11 ?
Cu1 Pd11 2.7313(12) 5 ?
Cu1 Cu1 2.7313(12) 11 ?
Cu1 Cu1 2.7313(12) 5 ?
Cu1 Pd11 2.7313(12) 9 ?
Cu1 Cu1 2.7313(12) 7 ?
Cu1 Cu1 2.7313(12) 9 ?
Cu1 Pd11 2.7313(12) 7 ?
Cu1 Pd2 2.7569(7) 26 ?
Cu1 Pd2 2.7569(7) 25_544 ?
Cu2 Cu2 2.4716(17) 52 ?
Cu2 Cu2 2.4716(17) 75 ?
Cu2 Cu2 2.4716(17) 26 ?
Cu2 Pd11 2.5160(8) 9 ?
Cu2 Cu1 2.5160(8) 7 ?
Cu2 Cu1 2.5160(8) 9 ?
Cu2 Pd11 2.5160(8) 7 ?
Cu2 Pd1 2.6894(6) 29 ?
Cu2 Pd1 2.6894(6) 75 ?
Cu2 Pd1 2.6894(6) 35 ?
Pd2 B1 2.222(7) 2_566 ?
Pd2 B1 2.222(7) 4_656 ?
Pd2 B1 2.222(7) 3_665 ?
Pd2 Cu2 2.7400(7) 52 ?
Pd2 Cu2 2.7400(7) 75 ?
Pd2 Cu2 2.7400(7) 26 ?
Pd2 Cu1 2.7569(7) 25 ?
Pd2 Pd11 2.7569(7) 25 ?
Pd2 Pd11 2.7569(7) 55 ?
Pd2 Pd11 2.7569(7) 81 ?
Pd2 Cu1 2.7569(7) 81 ?
Pd2 Cu1 2.7569(7) 55 ?
B1 Pd1 2.135(6) 81 ?
B1 Pd1 2.135(6) 7_656 ?
B1 Pd1 2.135(6) 25 ?
B1 Pd2 2.222(7) 4_656 ?
B1 Pd2 2.222(7) 3_665 ?
B1 Pd2 2.222(7) 2_566 ?

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
B1 Pd1 B1 148.2(4) 2_566 25_544 ?
B1 Pd1 Cu2 104.08(19) 2_566 52 ?
B1 Pd1 Cu2 104.08(19) 25_544 52 ?
B1 Pd1 Cu2 104.08(19) 2_566 75 ?
B1 Pd1 Cu2 104.08(19) 25_544 75 ?
Cu2 Pd1 Cu2 54.71(5) 52 75 ?
B1 Pd1 Pd11 121.78(3) 2_566 59 ?
B1 Pd1 Pd11 65.97(8) 25_544 59 ?
Cu2 Pd1 Pd11 54.367(19) 52 59 ?
Cu2 Pd1 Pd11 101.27(3) 75 59 ?
B1 Pd1 Pd11 121.78(2) 2_566 77 ?
B1 Pd1 Pd11 65.97(8) 25_544 77 ?
Cu2 Pd1 Pd11 101.27(3) 52 77 ?
Cu2 Pd1 Pd11 54.367(19) 75 77 ?
Pd11 Pd1 Pd11 115.69(3) 59 77 ?
B1 Pd1 Cu1 121.78(2) 2_566 77 ?
B1 Pd1 Cu1 65.97(8) 25_544 77 ?
Cu2 Pd1 Cu1 101.27(3) 52 77 ?
Cu2 Pd1 Cu1 54.367(19) 75 77 ?
Pd11 Pd1 Cu1 115.69(3) 59 77 ?
Pd11 Pd1 Cu1 0.00(3) 77 77 ?
B1 Pd1 Cu1 121.78(3) 2_566 59 ?
B1 Pd1 Cu1 65.97(8) 25_544 59 ?
Cu2 Pd1 Cu1 54.367(19) 52 59 ?
Cu2 Pd1 Cu1 101.27(3) 75 59 ?
Pd11 Pd1 Cu1 0 59 59 ?
Pd11 Pd1 Cu1 115.69(3) 77 59 ?
Cu1 Pd1 Cu1 115.69(3) 77 59 ?
B1 Pd1 Pd11 65.97(8) 2_566 81 ?
B1 Pd1 Pd11 121.78(2) 25_544 81 ?
Cu2 Pd1 Pd11 101.27(3) 52 81 ?
Cu2 Pd1 Pd11 54.367(19) 75 81 ?
Pd11 Pd1 Pd11 154.82(2) 59 81 ?
Pd11 Pd1 Pd11 58.09(3) 77 81 ?
Cu1 Pd1 Pd11 58.09(3) 77 81 ?
Cu1 Pd1 Pd11 154.82(2) 59 81 ?
B1 Pd1 Cu1 65.97(8) 2_566 81 ?
B1 Pd1 Cu1 121.78(2) 25_544 81 ?
Cu2 Pd1 Cu1 101.27(3) 52 81 ?
Cu2 Pd1 Cu1 54.367(19) 75 81 ?
Pd11 Pd1 Cu1 154.82(2) 59 81 ?
Pd11 Pd1 Cu1 58.09(3) 77 81 ?
Cu1 Pd1 Cu1 58.09(3) 77 81 ?
Cu1 Pd1 Cu1 154.82(2) 59 81 ?
Pd11 Pd1 Cu1 0.00(3) 81 81 ?
B1 Pd1 Cu1 65.97(8) 2_566 55 ?
B1 Pd1 Cu1 121.78(2) 25_544 55 ?
Cu2 Pd1 Cu1 54.367(19) 52 55 ?
Cu2 Pd1 Cu1 101.27(3) 75 55 ?
Pd11 Pd1 Cu1 58.09(3) 59 55 ?
Pd11 Pd1 Cu1 154.82(2) 77 55 ?
Cu1 Pd1 Cu1 154.82(2) 77 55 ?
Cu1 Pd1 Cu1 58.09(3) 59 55 ?
Pd11 Pd1 Cu1 115.69(3) 81 55 ?
Cu1 Pd1 Cu1 115.69(3) 81 55 ?
B1 Pd1 Pd11 65.97(8) 2_566 55 ?
B1 Pd1 Pd11 121.78(2) 25_544 55 ?
Cu2 Pd1 Pd11 54.367(19) 52 55 ?
Cu2 Pd1 Pd11 101.27(3) 75 55 ?
Pd11 Pd1 Pd11 58.09(3) 59 55 ?
Pd11 Pd1 Pd11 154.82(2) 77 55 ?
Cu1 Pd1 Pd11 154.82(2) 77 55 ?
Cu1 Pd1 Pd11 58.09(3) 59 55 ?
Pd11 Pd1 Pd11 115.69(3) 81 55 ?
Cu1 Pd1 Pd11 115.69(3) 81 55 ?
Cu1 Pd1 Pd11 0.00(3) 55 55 ?
Cu2 Cu1 Cu2 172.91(4) 2 . ?
Cu2 Cu1 Pd11 57.127(15) 2 11 ?
Cu2 Cu1 Pd11 117.084(16) . 11 ?
Cu2 Cu1 Pd11 57.127(15) 2 5 ?
Cu2 Cu1 Pd11 117.084(16) . 5 ?
Pd11 Cu1 Pd11 60 11 5 ?
Cu2 Cu1 Cu1 57.127(15) 2 11 ?
Cu2 Cu1 Cu1 117.084(16) . 11 ?
Pd11 Cu1 Cu1 0.00(2) 11 11 ?
Pd11 Cu1 Cu1 60 5 11 ?
Cu2 Cu1 Cu1 57.127(15) 2 5 ?
Cu2 Cu1 Cu1 117.084(16) . 5 ?
Pd11 Cu1 Cu1 60 11 5 ?
Pd11 Cu1 Cu1 0.00(2) 5 5 ?
Cu1 Cu1 Cu1 60 11 5 ?
Cu2 Cu1 Pd11 117.084(16) 2 9 ?
Cu2 Cu1 Pd11 57.127(15) . 9 ?
Pd11 Cu1 Pd11 90 11 9 ?
Pd11 Cu1 Pd11 60 5 9 ?
Cu1 Cu1 Pd11 90 11 9 ?
Cu1 Cu1 Pd11 60 5 9 ?
Cu2 Cu1 Cu1 117.084(16) 2 7 ?
Cu2 Cu1 Cu1 57.127(15) . 7 ?
Pd11 Cu1 Cu1 60 11 7 ?
Pd11 Cu1 Cu1 90 5 7 ?
Cu1 Cu1 Cu1 60 11 7 ?
Cu1 Cu1 Cu1 90 5 7 ?
Pd11 Cu1 Cu1 60 9 7 ?
Cu2 Cu1 Cu1 117.084(16) 2 9 ?
Cu2 Cu1 Cu1 57.127(15) . 9 ?
Pd11 Cu1 Cu1 90 11 9 ?
Pd11 Cu1 Cu1 60 5 9 ?
Cu1 Cu1 Cu1 90 11 9 ?
Cu1 Cu1 Cu1 60 5 9 ?
Pd11 Cu1 Cu1 0.00(2) 9 9 ?
Cu1 Cu1 Cu1 60 7 9 ?
Cu2 Cu1 Pd11 117.084(16) 2 7 ?
Cu2 Cu1 Pd11 57.127(15) . 7 ?
Pd11 Cu1 Pd11 60 11 7 ?
Pd11 Cu1 Pd11 90 5 7 ?
Cu1 Cu1 Pd11 60 11 7 ?
Cu1 Cu1 Pd11 90 5 7 ?
Pd11 Cu1 Pd11 60 9 7 ?
Cu1 Cu1 Pd11 0.00(2) 7 7 ?
Cu1 Cu1 Pd11 60 9 7 ?
Cu2 Cu1 Pd2 124.68(3) 2 26 ?
Cu2 Cu1 Pd2 62.42(2) . 26 ?
Pd11 Cu1 Pd2 149.743(2) 11 26 ?
Pd11 Cu1 Pd2 149.743(2) 5 26 ?
Cu1 Cu1 Pd2 149.743(2) 11 26 ?
Cu1 Cu1 Pd2 149.743(2) 5 26 ?
Pd11 Cu1 Pd2 110.292(15) 9 26 ?
Cu1 Cu1 Pd2 110.292(15) 7 26 ?
Cu1 Cu1 Pd2 110.292(15) 9 26 ?
Pd11 Cu1 Pd2 110.292(15) 7 26 ?
Cu2 Cu1 Pd2 62.42(2) 2 25_544 ?
Cu2 Cu1 Pd2 124.68(3) . 25_544 ?
Pd11 Cu1 Pd2 110.292(15) 11 25_544 ?
Pd11 Cu1 Pd2 110.292(15) 5 25_544 ?
Cu1 Cu1 Pd2 110.292(15) 11 25_544 ?
Cu1 Cu1 Pd2 110.292(15) 5 25_544 ?
Pd11 Cu1 Pd2 149.743(2) 9 25_544 ?
Cu1 Cu1 Pd2 149.743(2) 7 25_544 ?
Cu1 Cu1 Pd2 149.743(2) 9 25_544 ?
Pd11 Cu1 Pd2 149.743(2) 7 25_544 ?
Pd2 Cu1 Pd2 62.26(4) 26 25_544 ?
Cu2 Cu2 Cu2 60 52 75 ?
Cu2 Cu2 Cu2 60 52 26 ?
Cu2 Cu2 Cu2 60 75 26 ?
Cu2 Cu2 Cu1 117.084(16) 52 . ?
Cu2 Cu2 Cu1 117.084(16) 75 . ?
Cu2 Cu2 Cu1 176.453(19) 26 . ?
Cu2 Cu2 Pd11 117.084(16) 52 9 ?
Cu2 Cu2 Pd11 176.453(19) 75 9 ?
Cu2 Cu2 Pd11 117.084(16) 26 9 ?
Cu1 Cu2 Pd11 65.75(3) . 9 ?
Cu2 Cu2 Cu1 176.453(19) 52 7 ?
Cu2 Cu2 Cu1 117.084(16) 75 7 ?
Cu2 Cu2 Cu1 117.084(16) 26 7 ?
Cu1 Cu2 Cu1 65.75(3) . 7 ?
Pd11 Cu2 Cu1 65.75(3) 9 7 ?
Cu2 Cu2 Cu1 117.084(16) 52 9 ?
Cu2 Cu2 Cu1 176.453(19) 75 9 ?
Cu2 Cu2 Cu1 117.084(16) 26 9 ?
Cu1 Cu2 Cu1 65.75(3) . 9 ?
Pd11 Cu2 Cu1 0.00(4) 9 9 ?
Cu1 Cu2 Cu1 65.75(3) 7 9 ?
Cu2 Cu2 Pd11 176.453(19) 52 7 ?
Cu2 Cu2 Pd11 117.084(16) 75 7 ?
Cu2 Cu2 Pd11 117.084(16) 26 7 ?
Cu1 Cu2 Pd11 65.75(3) . 7 ?
Pd11 Cu2 Pd11 65.75(3) 9 7 ?
Cu1 Cu2 Pd11 0.00(4) 7 7 ?
Cu1 Cu2 Pd11 65.75(3) 9 7 ?
Cu2 Cu2 Pd1 62.64(2) 52 29 ?
Cu2 Cu2 Pd1 113.47(2) 75 29 ?
Cu2 Cu2 Pd1 113.47(2) 26 29 ?
Cu1 Cu2 Pd1 65.316(18) . 29 ?
Pd11 Cu2 Pd1 65.316(18) 9 29 ?
Cu1 Cu2 Pd1 120.90(4) 7 29 ?
Cu1 Cu2 Pd1 65.316(18) 9 29 ?
Pd11 Cu2 Pd1 120.90(4) 7 29 ?
Cu2 Cu2 Pd1 113.47(2) 52 75 ?
Cu2 Cu2 Pd1 113.47(2) 75 75 ?
Cu2 Cu2 Pd1 62.64(2) 26 75 ?
Cu1 Cu2 Pd1 120.90(4) . 75 ?
Pd11 Cu2 Pd1 65.316(18) 9 75 ?
Cu1 Cu2 Pd1 65.316(18) 7 75 ?
Cu1 Cu2 Pd1 65.316(18) 9 75 ?
Pd11 Cu2 Pd1 65.316(18) 7 75 ?
Pd1 Cu2 Pd1 118.138(11) 29 75 ?
Cu2 Cu2 Pd1 113.47(2) 52 35 ?
Cu2 Cu2 Pd1 62.64(2) 75 35 ?
Cu2 Cu2 Pd1 113.47(2) 26 35 ?
Cu1 Cu2 Pd1 65.316(18) . 35 ?
Pd11 Cu2 Pd1 120.90(4) 9 35 ?
Cu1 Cu2 Pd1 65.316(18) 7 35 ?
Cu1 Cu2 Pd1 120.90(4) 9 35 ?
Pd11 Cu2 Pd1 65.316(18) 7 35 ?
Pd1 Cu2 Pd1 118.138(11) 29 35 ?
Pd1 Cu2 Pd1 118.138(11) 75 35 ?
B1 Pd2 B1 99.3(3) 2_566 4_656 ?
B1 Pd2 B1 99.3(3) 2_566 3_665 ?
B1 Pd2 B1 99.3(3) 4_656 3_665 ?
B1 Pd2 Cu2 100.13(18) 2_566 52 ?
B1 Pd2 Cu2 149.7(2) 4_656 52 ?
B1 Pd2 Cu2 100.13(18) 3_665 52 ?
B1 Pd2 Cu2 100.13(18) 2_566 75 ?
B1 Pd2 Cu2 100.13(18) 4_656 75 ?
B1 Pd2 Cu2 149.7(2) 3_665 75 ?
Cu2 Pd2 Cu2 53.62(4) 52 75 ?
B1 Pd2 Cu2 149.7(2) 2_566 26 ?
B1 Pd2 Cu2 100.13(18) 4_656 26 ?
B1 Pd2 Cu2 100.13(18) 3_665 26 ?
Cu2 Pd2 Cu2 53.62(4) 52 26 ?
Cu2 Pd2 Cu2 53.62(4) 75 26 ?
B1 Pd2 Cu1 155.8(2) 2_566 25 ?
B1 Pd2 Cu1 66.12(6) 4_656 25 ?
B1 Pd2 Cu1 66.12(6) 3_665 25 ?
Cu2 Pd2 Cu1 101.429(19) 52 25 ?
Cu2 Pd2 Cu1 101.429(19) 75 25 ?
Cu2 Pd2 Cu1 54.48(3) 26 25 ?
B1 Pd2 Pd11 155.8(2) 2_566 25 ?
B1 Pd2 Pd11 66.12(6) 4_656 25 ?
B1 Pd2 Pd11 66.12(6) 3_665 25 ?
Cu2 Pd2 Pd11 101.429(19) 52 25 ?
Cu2 Pd2 Pd11 101.429(19) 75 25 ?
Cu2 Pd2 Pd11 54.48(3) 26 25 ?
Cu1 Pd2 Pd11 0.000(18) 25 25 ?
B1 Pd2 Pd11 66.12(6) 2_566 55 ?
B1 Pd2 Pd11 155.8(2) 4_656 55 ?
B1 Pd2 Pd11 66.12(6) 3_665 55 ?
Cu2 Pd2 Pd11 54.48(3) 52 55 ?
Cu2 Pd2 Pd11 101.429(19) 75 55 ?
Cu2 Pd2 Pd11 101.429(19) 26 55 ?
Cu1 Pd2 Pd11 119.485(4) 25 55 ?
Pd11 Pd2 Pd11 119.485(4) 25 55 ?
B1 Pd2 Pd11 66.12(6) 2_566 81 ?
B1 Pd2 Pd11 66.12(6) 4_656 81 ?
B1 Pd2 Pd11 155.8(2) 3_665 81 ?
Cu2 Pd2 Pd11 101.429(19) 52 81 ?
Cu2 Pd2 Pd11 54.48(3) 75 81 ?
Cu2 Pd2 Pd11 101.429(19) 26 81 ?
Cu1 Pd2 Pd11 119.485(4) 25 81 ?
Pd11 Pd2 Pd11 119.485(4) 25 81 ?
Pd11 Pd2 Pd11 119.485(4) 55 81 ?
B1 Pd2 Cu1 66.12(6) 2_566 81 ?
B1 Pd2 Cu1 66.12(6) 4_656 81 ?
B1 Pd2 Cu1 155.8(2) 3_665 81 ?
Cu2 Pd2 Cu1 101.429(19) 52 81 ?
Cu2 Pd2 Cu1 54.48(3) 75 81 ?
Cu2 Pd2 Cu1 101.429(19) 26 81 ?
Cu1 Pd2 Cu1 119.485(4) 25 81 ?
Pd11 Pd2 Cu1 119.485(4) 25 81 ?
Pd11 Pd2 Cu1 119.485(4) 55 81 ?
Pd11 Pd2 Cu1 0.000(18) 81 81 ?
B1 Pd2 Cu1 66.12(6) 2_566 55 ?
B1 Pd2 Cu1 155.8(2) 4_656 55 ?
B1 Pd2 Cu1 66.12(6) 3_665 55 ?
Cu2 Pd2 Cu1 54.48(3) 52 55 ?
Cu2 Pd2 Cu1 101.429(19) 75 55 ?
Cu2 Pd2 Cu1 101.429(19) 26 55 ?
Cu1 Pd2 Cu1 119.485(4) 25 55 ?
Pd11 Pd2 Cu1 119.485(4) 25 55 ?
Pd11 Pd2 Cu1 0.000(18) 55 55 ?
Pd11 Pd2 Cu1 119.485(4) 81 55 ?
Cu1 Pd2 Cu1 119.485(4) 81 55 ?
Pd1 B1 Pd1 84.8(3) 81 7_656 ?
Pd1 B1 Pd1 84.8(3) 81 25 ?
Pd1 B1 Pd1 84.8(3) 7_656 25 ?
Pd1 B1 Pd2 135.22(3) 81 4_656 ?
Pd1 B1 Pd2 81.05(3) 7_656 4_656 ?
Pd1 B1 Pd2 135.22(3) 25 4_656 ?
Pd1 B1 Pd2 81.05(3) 81 3_665 ?
Pd1 B1 Pd2 135.22(3) 7_656 3_665 ?
Pd1 B1 Pd2 135.22(3) 25 3_665 ?
Pd2 B1 Pd2 79.8(3) 4_656 3_665 ?
Pd1 B1 Pd2 135.22(3) 81 2_566 ?
Pd1 B1 Pd2 135.22(3) 7_656 2_566 ?
Pd1 B1 Pd2 81.05(3) 25 2_566 ?
Pd2 B1 Pd2 79.8(3) 4_656 2_566 ?
Pd2 B1 Pd2 79.8(3) 3_665 2_566 ?

