#------------------------------------------------------------------------------
#$Date: 2024-01-01 02:48:08 +0200 (Mon, 01 Jan 2024) $
#$Revision: 288583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714855
loop_
_publ_author_name
'Salamakha, Leonid'
'Sologub, Oksana'
'Stöger, Berthold'
'Michor, Herwig'
'Bauer, Ernst'
'Rogl, Peter F.'
_publ_section_title
;
 Cage compound Sc₅Pt₂₄B₁₂: a Pt-stuffed
 variant of filled skutterudite structure. Electronic and structural
 properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              233
_journal_page_last               244
_journal_paper_doi               10.1039/d3dt02825a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'B12 Pt24 Sc5'
_chemical_formula_sum            'B12 Pt24 Sc5'
_chemical_formula_weight         5036.68
_chemical_name_systematic        'B12  Pt24  Sc5'
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-10-18T23:06:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-10-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2042(6)
_cell_length_b                   10.2042(6)
_cell_length_c                   10.2042(6)
_cell_measurement_reflns_used    10106
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.907
_cell_measurement_theta_min      3.994
_cell_measurement_wavelength     0.71073
_cell_volume                     1062.52(11)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.018
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10106
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        34.907
_diffrn_reflns_theta_max         34.907
_diffrn_reflns_theta_min         3.994
_exptl_absorpt_coefficient_mu    158.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    15.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4074
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.1075
_exptl_transmission_factor_min   0.0452
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.422
_refine_ls_extinction_coef       0.000147(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0055P)²+14.2571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0273
_reflns_Friedel_coverage         0
_reflns_number_gt                407
_reflns_number_total             445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02825a12.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1062.52(19)
_cod_database_code               7714855
_shelx_estimated_absorpt_t_min   0.047
_shelx_estimated_absorpt_t_max   0.047
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-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'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
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
Pt1 Pt 0.73486(3) 0.5 0.36838(3) 0.00474(6) Uani 1 2 d S T P . .
Pt2 Pt 0.86478(3) 0.5 0.12851(3) 0.00580(6) Uani 1 2 d S T P . .
Sc1 Sc 0.5 0.5 0.5 0.0106(9) Uani 1 24 d S T P . .
Sc2 Sc 0.75 0.25 0.25 0.0046(4) Uani 1 6 d S T P . .
B1 B 0.6522(9) 0.5 0.1660(8) 0.0089(15) Uiso 1 2 d S . P . .
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Pt1 B1 135.3(2) . 30_655 ?
B1 Pt1 B1 135.3(2) . 29_666 ?
B1 Pt1 B1 85.5(4) 30_655 29_666 ?
B1 Pt1 Pt1 157.8(2) . 26_556 ?
B1 Pt1 Pt1 54.08(13) 30_655 26_556 ?
B1 Pt1 Pt1 54.08(13) 29_666 26_556 ?
B1 Pt1 Sc1 97.1(2) . . ?
B1 Pt1 Sc1 95.67(18) 30_655 . ?
B1 Pt1 Sc1 95.67(18) 29_666 . ?
Pt1 Pt1 Sc1 60.732(5) 26_556 . ?
B1 Pt1 Pt2 50.6(2) . . ?
B1 Pt1 Pt2 107.78(15) 30_655 . ?
B1 Pt1 Pt2 107.78(15) 29_666 . ?
Pt1 Pt1 Pt2 151.559(8) 26_556 . ?
Sc1 Pt1 Pt2 147.710(12) . . ?
B1 Pt1 Sc2 67.98(5) . . ?
B1 Pt1 Sc2 147.0(2) 30_655 . ?
B1 Pt1 Sc2 67.31(15) 29_666 . ?
Pt1 Pt1 Sc2 115.297(5) 26_556 . ?
Sc1 Pt1 Sc2 104.868(6) . . ?
Pt2 Pt1 Sc2 66.311(5) . . ?
B1 Pt1 Sc2 67.98(5) . 15_655 ?
B1 Pt1 Sc2 67.31(15) 30_655 15_655 ?
B1 Pt1 Sc2 147.0(2) 29_666 15_655 ?
Pt1 Pt1 Sc2 115.297(5) 26_556 15_655 ?
Sc1 Pt1 Sc2 104.868(6) . 15_655 ?
Pt2 Pt1 Sc2 66.311(5) . 15_655 ?
Sc2 Pt1 Sc2 128.964(9) . 15_655 ?
B1 Pt1 Pt1 50.26(18) . 10_656 ?
B1 Pt1 Pt1 151.6(2) 30_655 10_656 ?
B1 Pt1 Pt1 105.1(2) 29_666 10_656 ?
Pt1 Pt1 Pt1 110.979(7) 26_556 10_656 ?
Sc1 Pt1 Pt1 57.622(2) . 10_656 ?
Pt2 Pt1 Pt1 94.193(11) . 10_656 ?
Sc2 Pt1 Pt1 58.640(4) . 10_656 ?
Sc2 Pt1 Pt1 107.667(13) 15_655 10_656 ?
B1 Pt1 Pt1 50.26(18) . 33_666 ?
B1 Pt1 Pt1 105.1(2) 30_655 33_666 ?
B1 Pt1 Pt1 151.6(2) 29_666 33_666 ?
Pt1 Pt1 Pt1 110.979(7) 26_556 33_666 ?
Sc1 Pt1 Pt1 57.622(2) . 33_666 ?
Pt2 Pt1 Pt1 94.193(11) . 33_666 ?
Sc2 Pt1 Pt1 107.667(13) . 33_666 ?
Sc2 Pt1 Pt1 58.640(4) 15_655 33_666 ?
Pt1 Pt1 Pt1 54.321(13) 10_656 33_666 ?
B1 Pt1 Pt1 106.70(12) . 30_655 ?
B1 Pt1 Pt1 48.5(2) 30_655 30_655 ?
B1 Pt1 Pt1 116.30(13) 29_666 30_655 ?
Pt1 Pt1 Pt1 62.839(6) 26_556 30_655 ?
Sc1 Pt1 Pt1 57.622(2) . 30_655 ?
Pt2 Pt1 Pt1 124.883(3) . 30_655 ?
Sc2 Pt1 Pt1 161.749(9) . 30_655 ?
Sc2 Pt1 Pt1 58.640(4) 15_655 30_655 ?
Pt1 Pt1 Pt1 104.101(9) 10_656 30_655 ?
Pt1 Pt1 Pt1 60 33_666 30_655 ?
B1 Pt1 Pt1 106.70(12) . 29_666 ?
B1 Pt1 Pt1 116.30(13) 30_655 29_666 ?
B1 Pt1 Pt1 48.5(2) 29_666 29_666 ?
Pt1 Pt1 Pt1 62.839(6) 26_556 29_666 ?
Sc1 Pt1 Pt1 57.622(2) . 29_666 ?
Pt2 Pt1 Pt1 124.883(3) . 29_666 ?
Sc2 Pt1 Pt1 58.640(4) . 29_666 ?
Sc2 Pt1 Pt1 161.749(9) 15_655 29_666 ?
Pt1 Pt1 Pt1 60.0000(10) 10_656 29_666 ?
Pt1 Pt1 Pt1 104.101(9) 33_666 29_666 ?
Pt1 Pt1 Pt1 109.079(2) 30_655 29_666 ?
B1 Pt2 B1 100.8(3) 21_554 46_554 ?
B1 Pt2 B1 126.8(2) 21_554 . ?
B1 Pt2 B1 126.8(2) 46_554 . ?
B1 Pt2 Pt2 96.3(2) 21_554 26 ?
B1 Pt2 Pt2 96.3(2) 46_554 26 ?
B1 Pt2 Pt2 100.0(2) . 26 ?
B1 Pt2 Pt2 51.11(14) 21_554 2_765 ?
B1 Pt2 Pt2 51.11(14) 46_554 2_765 ?
B1 Pt2 Pt2 170.0(2) . 2_765 ?
Pt2 Pt2 Pt2 90 26 2_765 ?
B1 Pt2 Pt1 101.7(2) 21_554 . ?
B1 Pt2 Pt1 101.7(2) 46_554 . ?
B1 Pt2 Pt1 51.6(2) . . ?
Pt2 Pt2 Pt1 151.559(8) 26 . ?
Pt2 Pt2 Pt1 118.442(8) 2_765 . ?
B1 Pt2 Pt1 137.19(16) 21_554 17_544 ?
B1 Pt2 Pt1 49.23(19) 46_554 17_544 ?
B1 Pt2 Pt1 95.03(10) . 17_544 ?
Pt2 Pt2 Pt1 64.143(5) 26 17_544 ?
Pt2 Pt2 Pt1 89.300(7) 2_765 17_544 ?
Pt1 Pt2 Pt1 112.911(7) . 17_544 ?
B1 Pt2 Pt1 49.23(19) 21_554 18_565 ?
B1 Pt2 Pt1 137.19(16) 46_554 18_565 ?
B1 Pt2 Pt1 95.03(10) . 18_565 ?
Pt2 Pt2 Pt1 64.143(5) 26 18_565 ?
Pt2 Pt2 Pt1 89.299(7) 2_765 18_565 ?
Pt1 Pt2 Pt1 112.911(7) . 18_565 ?
Pt1 Pt2 Pt1 128.265(10) 17_544 18_565 ?
B1 Pt2 Sc2 63.55(15) 21_554 15_655 ?
B1 Pt2 Sc2 146.7(2) 46_554 15_655 ?
B1 Pt2 Sc2 63.51(8) . 15_655 ?
Pt2 Pt2 Sc2 113.828(5) 26 15_655 ?
Pt2 Pt2 Sc2 112.437(5) 2_765 15_655 ?
Pt1 Pt2 Sc2 57.520(4) . 15_655 ?
Pt1 Pt2 Sc2 158.263(11) 17_544 15_655 ?
Pt1 Pt2 Sc2 55.446(3) 18_565 15_655 ?
B1 Pt2 Sc2 146.7(2) 21_554 . ?
B1 Pt2 Sc2 63.55(15) 46_554 . ?
B1 Pt2 Sc2 63.51(8) . . ?
Pt2 Pt2 Sc2 113.828(5) 26 . ?
Pt2 Pt2 Sc2 112.437(5) 2_765 . ?
Pt1 Pt2 Sc2 57.520(4) . . ?
Pt1 Pt2 Sc2 55.446(3) 17_544 . ?
Pt1 Pt2 Sc2 158.263(11) 18_565 . ?
Sc2 Pt2 Sc2 112.473(8) 15_655 . ?
B1 Pt2 Pt2 152.4(2) 21_554 17_544 ?
B1 Pt2 Pt2 101.16(17) 46_554 17_544 ?
B1 Pt2 Pt2 45.66(17) . 17_544 ?
Pt2 Pt2 Pt2 64.729(7) 26 17_544 ?
Pt2 Pt2 Pt2 141.706(8) 2_765 17_544 ?
Pt1 Pt2 Pt2 90.091(10) . 17_544 ?
Pt1 Pt2 Pt2 54.495(7) 17_544 17_544 ?
Pt1 Pt2 Pt2 103.156(11) 18_565 17_544 ?
Sc2 Pt2 Pt2 104.261(12) 15_655 17_544 ?
Sc2 Pt2 Pt2 60 . 17_544 ?
B1 Pt2 Pt2 45.8(2) 21_554 21_554 ?
B1 Pt2 Pt2 87.7(2) 46_554 21_554 ?
B1 Pt2 Pt2 107.8(2) . 21_554 ?
Pt2 Pt2 Pt2 141.706(8) 26 21_554 ?
Pt2 Pt2 Pt2 63.308(7) 2_765 21_554 ?
Pt1 Pt2 Pt2 61.564(9) . 21_554 ?
Pt1 Pt2 Pt2 136.130(11) 17_544 21_554 ?
Pt1 Pt2 Pt2 87.287(6) 18_565 21_554 ?
Sc2 Pt2 Pt2 60 15_655 21_554 ?
Sc2 Pt2 Pt2 102.079(12) . 21_554 ?
Pt2 Pt2 Pt2 151.565(14) 17_544 21_554 ?
Pt1 Sc1 Pt1 180 34_565 10_656 ?
Pt1 Sc1 Pt1 64.755(3) 34_565 30_655 ?
Pt1 Sc1 Pt1 115.245(3) 10_656 30_655 ?
Pt1 Sc1 Pt1 115.245(3) 34_565 2_665 ?
Pt1 Sc1 Pt1 64.755(3) 10_656 2_665 ?
Pt1 Sc1 Pt1 115.245(3) 30_655 2_665 ?
Pt1 Sc1 Pt1 64.755(3) 34_565 26_556 ?
Pt1 Sc1 Pt1 115.245(3) 10_656 26_556 ?
Pt1 Sc1 Pt1 64.755(3) 30_655 26_556 ?
Pt1 Sc1 Pt1 180 2_665 26_556 ?
Pt1 Sc1 Pt1 115.245(3) 34_565 6_566 ?
Pt1 Sc1 Pt1 64.755(3) 10_656 6_566 ?
Pt1 Sc1 Pt1 180 30_655 6_566 ?
Pt1 Sc1 Pt1 64.755(3) 2_665 6_566 ?
Pt1 Sc1 Pt1 115.245(3) 26_556 6_566 ?
Pt1 Sc1 Pt1 64.755(3) 34_565 25_666 ?
Pt1 Sc1 Pt1 115.245(3) 10_656 25_666 ?
Pt1 Sc1 Pt1 115.245(3) 30_655 25_666 ?
Pt1 Sc1 Pt1 58.536(11) 2_665 25_666 ?
Pt1 Sc1 Pt1 121.464(11) 26_556 25_666 ?
Pt1 Sc1 Pt1 64.755(3) 6_566 25_666 ?
Pt1 Sc1 Pt1 115.245(3) 34_565 29_666 ?
Pt1 Sc1 Pt1 64.755(3) 10_656 29_666 ?
Pt1 Sc1 Pt1 121.464(11) 30_655 29_666 ?
Pt1 Sc1 Pt1 115.245(3) 2_665 29_666 ?
Pt1 Sc1 Pt1 64.755(3) 26_556 29_666 ?
Pt1 Sc1 Pt1 58.536(11) 6_566 29_666 ?
Pt1 Sc1 Pt1 115.245(3) 25_666 29_666 ?
Pt1 Sc1 Pt1 64.755(3) 34_565 5 ?
Pt1 Sc1 Pt1 115.245(3) 10_656 5 ?
Pt1 Sc1 Pt1 58.536(11) 30_655 5 ?
Pt1 Sc1 Pt1 64.755(3) 2_665 5 ?
Pt1 Sc1 Pt1 115.245(3) 26_556 5 ?
Pt1 Sc1 Pt1 121.464(11) 6_566 5 ?
Pt1 Sc1 Pt1 64.755(3) 25_666 5 ?
Pt1 Sc1 Pt1 180 29_666 5 ?
Pt1 Sc1 Pt1 58.536(11) 34_565 9 ?
Pt1 Sc1 Pt1 121.464(11) 10_656 9 ?
Pt1 Sc1 Pt1 115.245(3) 30_655 9 ?
Pt1 Sc1 Pt1 115.245(3) 2_665 9 ?
Pt1 Sc1 Pt1 64.755(3) 26_556 9 ?
Pt1 Sc1 Pt1 64.755(3) 6_566 9 ?
Pt1 Sc1 Pt1 64.755(3) 25_666 9 ?
Pt1 Sc1 Pt1 64.755(3) 29_666 9 ?
Pt1 Sc1 Pt1 115.245(3) 5 9 ?
Pt1 Sc1 Pt1 121.464(11) 34_565 33_666 ?
Pt1 Sc1 Pt1 58.536(11) 10_656 33_666 ?
Pt1 Sc1 Pt1 64.755(3) 30_655 33_666 ?
Pt1 Sc1 Pt1 64.755(3) 2_665 33_666 ?
Pt1 Sc1 Pt1 115.245(3) 26_556 33_666 ?
Pt1 Sc1 Pt1 115.245(3) 6_566 33_666 ?
Pt1 Sc1 Pt1 115.245(3) 25_666 33_666 ?
Pt1 Sc1 Pt1 115.245(3) 29_666 33_666 ?
Pt1 Sc1 Pt1 64.755(3) 5 33_666 ?
Pt1 Sc1 Pt1 180 9 33_666 ?
Pt1 Sc1 Pt1 115.245(3) 34_565 . ?
Pt1 Sc1 Pt1 64.755(3) 10_656 . ?
Pt1 Sc1 Pt1 64.755(3) 30_655 . ?
Pt1 Sc1 Pt1 121.464(11) 2_665 . ?
Pt1 Sc1 Pt1 58.536(11) 26_556 . ?
Pt1 Sc1 Pt1 115.245(3) 6_566 . ?
Pt1 Sc1 Pt1 180 25_666 . ?
Pt1 Sc1 Pt1 64.755(3) 29_666 . ?
Pt1 Sc1 Pt1 115.245(3) 5 . ?
Pt1 Sc1 Pt1 115.245(3) 9 . ?
Pt1 Sc1 Pt1 64.755(3) 33_666 . ?
Pt1 Sc2 Pt1 180 . 37_655 ?
Pt1 Sc2 Pt1 62.721(9) . 29_666 ?
Pt1 Sc2 Pt1 117.279(9) 37_655 29_666 ?
Pt1 Sc2 Pt1 117.279(9) . 17_544 ?
Pt1 Sc2 Pt1 62.721(9) 37_655 17_544 ?
Pt1 Sc2 Pt1 180 29_666 17_544 ?
Pt1 Sc2 Pt1 117.279(9) . 46_554 ?
Pt1 Sc2 Pt1 62.721(9) 37_655 46_554 ?
Pt1 Sc2 Pt1 117.279(9) 29_666 46_554 ?
Pt1 Sc2 Pt1 62.721(9) 17_544 46_554 ?
Pt1 Sc2 Pt1 62.721(9) . 10_656 ?
Pt1 Sc2 Pt1 117.279(9) 37_655 10_656 ?
Pt1 Sc2 Pt1 62.721(9) 29_666 10_656 ?
Pt1 Sc2 Pt1 117.279(9) 17_544 10_656 ?
Pt1 Sc2 Pt1 180 46_554 10_656 ?
Pt1 Sc2 B1 47.38(17) . 29_666 ?
Pt1 Sc2 B1 132.62(17) 37_655 29_666 ?
Pt1 Sc2 B1 46.10(16) 29_666 29_666 ?
Pt1 Sc2 B1 133.90(16) 17_544 29_666 ?
Pt1 Sc2 B1 85.84(17) 46_554 29_666 ?
Pt1 Sc2 B1 94.16(17) 10_656 29_666 ?
Pt1 Sc2 B1 132.62(17) . 17_544 ?
Pt1 Sc2 B1 47.38(17) 37_655 17_544 ?
Pt1 Sc2 B1 133.90(16) 29_666 17_544 ?
Pt1 Sc2 B1 46.10(16) 17_544 17_544 ?
Pt1 Sc2 B1 94.16(17) 46_554 17_544 ?
Pt1 Sc2 B1 85.84(17) 10_656 17_544 ?
B1 Sc2 B1 180 29_666 17_544 ?
Pt1 Sc2 B1 85.84(17) . 46_554 ?
Pt1 Sc2 B1 94.16(17) 37_655 46_554 ?
Pt1 Sc2 B1 132.62(17) 29_666 46_554 ?
Pt1 Sc2 B1 47.38(17) 17_544 46_554 ?
Pt1 Sc2 B1 46.10(16) 46_554 46_554 ?
Pt1 Sc2 B1 133.90(16) 10_656 46_554 ?
B1 Sc2 B1 86.5(2) 29_666 46_554 ?
B1 Sc2 B1 93.5(2) 17_544 46_554 ?
Pt1 Sc2 B1 94.16(17) . 10_656 ?
Pt1 Sc2 B1 85.84(17) 37_655 10_656 ?
Pt1 Sc2 B1 47.38(17) 29_666 10_656 ?
Pt1 Sc2 B1 132.62(17) 17_544 10_656 ?
Pt1 Sc2 B1 133.90(16) 46_554 10_656 ?
Pt1 Sc2 B1 46.10(16) 10_656 10_656 ?
B1 Sc2 B1 93.5(2) 29_666 10_656 ?
B1 Sc2 B1 86.5(2) 17_544 10_656 ?
B1 Sc2 B1 180 46_554 10_656 ?
Pt1 Sc2 B1 133.90(16) . 37_655 ?
Pt1 Sc2 B1 46.10(16) 37_655 37_655 ?
Pt1 Sc2 B1 85.84(17) 29_666 37_655 ?
Pt1 Sc2 B1 94.16(17) 17_544 37_655 ?
Pt1 Sc2 B1 47.38(17) 46_554 37_655 ?
Pt1 Sc2 B1 132.62(17) 10_656 37_655 ?
B1 Sc2 B1 86.5(2) 29_666 37_655 ?
B1 Sc2 B1 93.5(2) 17_544 37_655 ?
B1 Sc2 B1 93.5(2) 46_554 37_655 ?
B1 Sc2 B1 86.5(2) 10_656 37_655 ?
Pt1 Sc2 B1 46.10(16) . . ?
Pt1 Sc2 B1 133.90(16) 37_655 . ?
Pt1 Sc2 B1 94.16(17) 29_666 . ?
Pt1 Sc2 B1 85.84(17) 17_544 . ?
Pt1 Sc2 B1 132.62(17) 46_554 . ?
Pt1 Sc2 B1 47.38(17) 10_656 . ?
B1 Sc2 B1 93.5(2) 29_666 . ?
B1 Sc2 B1 86.5(2) 17_544 . ?
B1 Sc2 B1 86.5(2) 46_554 . ?
B1 Sc2 B1 93.5(2) 10_656 . ?
B1 Sc2 B1 180 37_655 . ?
Pt2 B1 Pt2 77.8(3) 17_544 18_565 ?
Pt2 B1 Pt2 88.6(3) 17_544 . ?
Pt2 B1 Pt2 88.6(3) 18_565 . ?
Pt2 B1 Pt1 139.02(19) 17_544 . ?
Pt2 B1 Pt1 139.02(19) 18_565 . ?
Pt2 B1 Pt1 77.8(3) . . ?
Pt2 B1 Pt1 84.12(17) 17_544 10_656 ?
Pt2 B1 Pt1 129.4(4) 18_565 10_656 ?
Pt2 B1 Pt1 138.2(2) . 10_656 ?
Pt1 B1 Pt1 81.2(3) . 10_656 ?
Pt2 B1 Pt1 129.4(4) 17_544 33_666 ?
Pt2 B1 Pt1 84.12(17) 18_565 33_666 ?
Pt2 B1 Pt1 138.2(2) . 33_666 ?
Pt1 B1 Pt1 81.2(3) . 33_666 ?
Pt1 B1 Pt1 71.8(3) 10_656 33_666 ?
Pt2 B1 Sc2 145.7(3) 17_544 15_655 ?
Pt2 B1 Sc2 73.17(6) 18_565 15_655 ?
Pt2 B1 Sc2 73.11(18) . 15_655 ?
Pt1 B1 Sc2 65.92(16) . 15_655 ?
Pt1 B1 Sc2 128.7(3) 10_656 15_655 ?
Pt1 B1 Sc2 65.31(9) 33_666 15_655 ?
Pt2 B1 Sc2 73.17(6) 17_544 . ?
Pt2 B1 Sc2 145.7(3) 18_565 . ?
Pt2 B1 Sc2 73.11(18) . . ?
Pt1 B1 Sc2 65.92(16) . . ?
Pt1 B1 Sc2 65.31(9) 10_656 . ?
Pt1 B1 Sc2 128.7(3) 33_666 . ?
Sc2 B1 Sc2 125.4(3) 15_655 . ?
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
Pt1 B1 2.231(9) . ?
Pt1 B1 2.289(7) 30_655 ?
Pt1 B1 2.289(7) 29_666 ?
Pt1 Pt1 2.6862(5) 26_556 ?
Pt1 Sc1 2.7472(3) . ?
Pt1 Pt2 2.7836(4) . ?
Pt1 Sc2 2.8268(2) . ?
Pt1 Sc2 2.8268(2) 15_655 ?
Pt1 Pt1 2.9423(4) 10_656 ?
Pt1 Pt1 2.9423(4) 33_666 ?
Pt1 Pt1 2.9423(4) 30_655 ?
Pt1 Pt1 2.9423(4) 29_666 ?
Pt2 B1 2.198(7) 21_554 ?
Pt2 B1 2.198(7) 46_554 ?
Pt2 B1 2.202(9) . ?
Pt2 Pt2 2.6227(6) 26 ?
Pt2 Pt2 2.7597(6) 2_765 ?
Pt2 Sc2 3.0686(2) 15_655 ?
Pt2 Sc2 3.0686(2) . ?
Pt2 Pt2 3.0718(2) 17_544 ?
Pt2 Pt2 3.0718(2) 21_554 ?
Sc2 B1 2.870(4) 29_666 ?
Sc2 B1 2.870(4) 17_544 ?
Sc2 B1 2.870(4) 46_554 ?
Sc2 B1 2.870(4) 10_656 ?
Sc2 B1 2.870(4) 37_655 ?
Sc2 B1 2.870(4) . ?
