#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321124.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_4321124
loop_
_publ_author_name
'Paula M. Briggs Piccoli'
'Kent D. Abney'
'Jon R. Schoonover'
'Peter K. Dorhout'
_publ_section_title
;
 Synthesis and Structural Characterization of Quaternary Thorium
 Selenophosphates: A2ThP3Se9 (A = K, Rb) and Cs4Th2P5Se17
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2970
_journal_page_last               2976
_journal_paper_doi               10.1021/ic990767w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'K2 P3 Se9 Th'
_chemical_formula_weight         1113.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                107.6370(10)
_cell_angle_beta                 91.6520(10)
_cell_angle_gamma                90.3430(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4582(5)
_cell_length_b                   16.5384(8)
_cell_length_c                   10.2245(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1684.42(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6265
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    29.047
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.998
_refine_diff_density_min         -4.171
_refine_diff_density_rms         0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_goodness_of_fit_obs   0.941
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_restrained_S_obs      0.941
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1147P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1552
_refine_ls_wR_factor_obs         0.1463
_reflns_number_observed          5334
_reflns_number_total             6265
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990767w_3.cif
_cod_data_source_block           ccd112d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Th1 Th 0.27990(4) 0.16965(3) 0.72642(5) 0.0095(2) Uani 1 d . .
Th2 Th 0.22197(4) 0.22264(3) 0.30727(5) 0.0096(2) Uani 1 d . .
Se1 Se 0.51399(12) 0.06583(8) 0.77409(15) 0.0137(3) Uani 1 d . .
Se2 Se 0.05546(12) 0.14936(8) 0.49644(15) 0.0124(3) Uani 1 d . .
Se3 Se 0.43528(12) 0.14830(8) 0.46746(15) 0.0117(3) Uani 1 d . .
Se4 Se 0.37722(12) 0.17203(8) 1.0325(2) 0.0135(3) Uani 1 d . .
Se5 Se 0.11683(13) 0.03393(9) 0.7937(2) 0.0147(3) Uani 1 d . .
Se6 Se 0.07912(12) 0.28540(9) 0.8771(2) 0.0141(3) Uani 1 d . .
Se7 Se 0.22400(12) 0.37689(9) 0.2115(2) 0.0166(3) Uani 1 d . .
Se8 Se 0.26943(11) 0.32738(8) 0.61175(14) 0.0110(3) Uani 1 d . .
Se9 Se 0.24380(12) -0.01602(8) 0.5094(2) 0.0135(3) Uani 1 d . .
Se10 Se 0.45062(13) 0.31926(9) 0.8572(2) 0.0155(3) Uani 1 d . .
Se11 Se -0.01174(12) 0.17379(8) 0.1171(2) 0.0135(3) Uani 1 d . .
Se12 Se 0.23011(12) 0.03069(8) 0.1372(2) 0.0148(3) Uani 1 d . .
Se13 Se -0.00917(13) 0.33414(9) 0.3902(2) 0.0159(3) Uani 1 d . .
Se14 Se 0.70505(12) 0.27472(10) 1.0768(2) 0.0200(3) Uani 1 d . .
Se15 Se 0.03254(14) 0.48119(9) 0.7841(2) 0.0227(4) Uani 1 d . .
Se16 Se -0.23823(12) 0.27963(10) 0.6117(2) 0.0215(4) Uani 1 d . .
Se17 Se 0.51770(15) 0.49971(9) 0.2516(2) 0.0241(4) Uani 1 d . .
Se18 Se 0.48447(12) 0.31245(9) 0.3767(2) 0.0146(3) Uani 1 d . .
P1 P 0.5037(3) 0.2832(2) 1.0400(4) 0.0116(7) Uani 1 d . .
P2 P 0.0842(3) 0.3517(2) 0.7206(4) 0.0104(7) Uani 1 d . .
P3 P 0.4332(3) 0.3782(2) 0.2254(4) 0.0129(7) Uani 1 d . .
P4 P 0.5757(3) -0.0091(2) 0.5711(4) 0.0106(7) Uani 1 d . .
P5 P 0.0727(3) 0.0524(2) 1.0098(4) 0.0091(7) Uani 1 d . .
P6 P -0.0444(3) 0.2757(2) 0.5514(4) 0.0124(7) Uani 1 d . .
K1 K -0.1704(3) 0.1515(2) 0.7963(4) 0.0215(7) Uani 1 d . .
K2 K 0.7381(4) 0.4549(3) -0.0495(5) 0.0400(10) Uani 1 d . .
K3 K 0.2550(4) 0.5332(3) 0.5279(5) 0.0409(10) Uani 1 d . .
K4 K 0.3086(4) -0.1381(3) -0.2581(5) 0.0489(13) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
Se6 Th1 Se10 82.71(4) . . ?
Se6 Th1 Se5 83.08(4) . . ?
Se10 Th1 Se5 142.06(4) . . ?
Se6 Th1 Se3 137.11(4) . . ?
Se10 Th1 Se3 85.82(4) . . ?
Se5 Th1 Se3 127.01(4) . . ?
Se6 Th1 Se1 141.80(4) . . ?
Se10 Th1 Se1 84.02(4) . . ?
Se5 Th1 Se1 85.82(4) . . ?
Se3 Th1 Se1 76.98(4) . . ?
Se6 Th1 Se8 72.46(4) . . ?
Se10 Th1 Se8 61.22(4) . . ?
Se5 Th1 Se8 143.96(4) . . ?
Se3 Th1 Se8 65.82(3) . . ?
Se1 Th1 Se8 129.51(4) . . ?
Se6 Th1 Se9 128.31(4) . . ?
Se10 Th1 Se9 148.48(4) . . ?
Se5 Th1 Se9 59.40(4) . . ?
Se3 Th1 Se9 67.69(3) . . ?
Se1 Th1 Se9 73.89(4) . . ?
Se8 Th1 Se9 117.65(4) . . ?
Se6 Th1 Se2 76.93(4) . . ?
Se10 Th1 Se2 128.82(4) . . ?
Se5 Th1 Se2 81.21(4) . . ?
Se3 Th1 Se2 78.70(4) . . ?
Se1 Th1 Se2 136.97(4) . . ?
Se8 Th1 Se2 67.94(3) . . ?
Se9 Th1 Se2 64.16(4) . . ?
Se6 Th1 Se4 83.73(4) . . ?
Se10 Th1 Se4 68.72(4) . . ?
Se5 Th1 Se4 74.89(4) . . ?
Se3 Th1 Se4 129.38(4) . . ?
Se1 Th1 Se4 58.08(4) . . ?
Se8 Th1 Se4 126.36(4) . . ?
Se9 Th1 Se4 114.89(4) . . ?
Se2 Th1 Se4 150.82(3) . . ?
Se7 Th2 Se11 83.51(4) . . ?
Se7 Th2 Se13 66.08(4) . . ?
Se11 Th2 Se13 64.12(4) . . ?
Se7 Th2 Se18 70.47(4) . . ?
Se11 Th2 Se18 149.35(4) . . ?
Se13 Th2 Se18 116.11(4) . . ?
Se7 Th2 Se8 93.13(4) . . ?
Se11 Th2 Se8 134.90(4) . . ?
Se13 Th2 Se8 73.44(4) . . ?
Se18 Th2 Se8 64.58(4) . . ?
Se7 Th2 Se12 129.74(4) . . ?
Se11 Th2 Se12 69.73(4) . . ?
Se13 Th2 Se12 128.64(4) . . ?
Se18 Th2 Se12 115.01(4) . . ?
Se8 Th2 Se12 135.82(4) . . ?
Se7 Th2 Se2 137.25(4) . . ?
Se11 Th2 Se2 82.45(4) . . ?
Se13 Th2 Se2 71.45(4) . . ?
Se18 Th2 Se2 127.75(4) . . ?
Se8 Th2 Se2 69.89(4) . . ?
Se12 Th2 Se2 81.59(4) . . ?
Se7 Th2 Se4 74.17(4) . 1_554 ?
Se11 Th2 Se4 84.76(4) . 1_554 ?
Se13 Th2 Se4 131.12(4) . 1_554 ?
Se18 Th2 Se4 73.00(4) . 1_554 ?
Se8 Th2 Se4 137.52(4) . 1_554 ?
Se12 Th2 Se4 62.03(4) . 1_554 ?
Se2 Th2 Se4 143.62(4) . 1_554 ?
Se7 Th2 Se3 131.10(4) . . ?
Se11 Th2 Se3 143.10(4) . . ?
Se13 Th2 Se3 135.04(4) . . ?
Se18 Th2 Se3 60.66(3) . . ?
Se8 Th2 Se3 65.29(4) . . ?
Se12 Th2 Se3 76.55(4) . . ?
Se2 Th2 Se3 78.16(3) . . ?
Se4 Th2 Se3 92.56(4) 1_554 . ?
P4 Se1 Th1 106.77(10) . . ?
P4 Se1 K1 81.94(11) . 1_655 ?
Th1 Se1 K1 120.52(7) . 1_655 ?
P4 Se1 K4 82.56(12) . 1_556 ?
Th1 Se1 K4 93.68(7) . 1_556 ?
K1 Se1 K4 145.28(9) 1_655 1_556 ?
P6 Se2 Th2 85.63(9) . . ?
P6 Se2 Th1 105.70(11) . . ?
Th2 Se2 Th1 94.14(3) . . ?
P6 Se2 K1 73.75(10) . . ?
Th2 Se2 K1 157.89(6) . . ?
Th1 Se2 K1 84.10(6) . . ?
P4 Se3 Th1 88.44(10) 2_656 . ?
P4 Se3 Th2 114.92(11) 2_656 . ?
Th1 Se3 Th2 95.71(3) . . ?
P4 Se3 K4 93.96(12) 2_656 2_655 ?
Th1 Se3 K4 160.87(11) . 2_655 ?
Th2 Se3 K4 100.43(9) . 2_655 ?
P1 Se4 Th2 106.93(11) . 1_556 ?
P1 Se4 Th1 88.28(11) . . ?
Th2 Se4 Th1 128.34(4) 1_556 . ?
P5 Se5 Th1 118.10(10) . . ?
P5 Se5 K4 98.88(13) . 1_556 ?
Th1 Se5 K4 105.38(8) . 1_556 ?
P5 Se5 K1 83.17(11) . . ?
Th1 Se5 K1 92.26(6) . . ?
K4 Se5 K1 158.38(11) 1_556 . ?
P2 Se6 Th1 88.70(9) . . ?
P2 Se6 K1 107.05(12) . . ?
Th1 Se6 K1 98.97(7) . . ?
P3 Se7 Th2 89.03(10) . . ?
P3 Se7 K3 83.56(13) . . ?
Th2 Se7 K3 99.39(9) . . ?
P3 Se7 K2 85.33(12) . 2_665 ?
Th2 Se7 K2 170.36(9) . 2_665 ?
K3 Se7 K2 87.76(11) . 2_665 ?
P2 Se8 Th2 110.39(11) . . ?
P2 Se8 Th1 83.42(9) . . ?
Th2 Se8 Th1 95.92(4) . . ?
P2 Se8 K3 92.34(11) . . ?
Th2 Se8 K3 92.01(8) . . ?
Th1 Se8 K3 171.91(9) . . ?
P4 Se9 Th1 85.87(10) 2_656 . ?
P4 Se9 K1 88.33(12) 2_656 2_556 ?
Th1 Se9 K1 154.36(8) . 2_556 ?
P4 Se9 K4 107.97(12) 2_656 1_556 ?
Th1 Se9 K4 97.96(10) . 1_556 ?
K1 Se9 K4 107.58(11) 2_556 1_556 ?
P1 Se10 Th1 96.49(10) . . ?
P1 Se10 K2 83.96(12) . 1_556 ?
Th1 Se10 K2 160.92(9) . 1_556 ?
P5 Se11 Th2 90.80(10) 1_554 . ?
P5 Se11 K1 84.29(12) 1_554 1_554 ?
Th2 Se11 K1 150.80(7) . 1_554 ?
P5 Se11 K4 109.68(12) 1_554 2 ?
Th2 Se11 K4 118.51(10) . 2 ?
K1 Se11 K4 90.09(11) 1_554 2 ?
P5 Se12 Th2 88.39(10) 1_554 . ?
P5 Se12 K1 107.88(11) 1_554 2_556 ?
Th2 Se12 K1 134.72(8) . 2_556 ?
P6 Se13 Th2 89.54(10) . . ?
P6 Se13 K3 94.08(13) . 2_566 ?
Th2 Se13 K3 176.02(9) . 2_566 ?
P1 Se14 K1 108.63(13) . 1_655 ?
P1 Se14 K4 97.81(13) . 2_656 ?
K1 Se14 K4 99.37(11) 1_655 2_656 ?
P1 Se14 K2 86.02(12) . 1_556 ?
K1 Se14 K2 90.34(10) 1_655 1_556 ?
K4 Se14 K2 167.75(14) 2_656 1_556 ?
P2 Se15 K2 95.67(14) . 2_666 ?
P2 Se15 K2 97.00(12) . 1_456 ?
K2 Se15 K2 104.94(9) 2_666 1_456 ?
P2 Se15 K3 92.13(11) . . ?
K2 Se15 K3 92.21(10) 2_666 . ?
K2 Se15 K3 159.59(11) 1_456 . ?
P6 Se16 K1 90.14(12) . . ?
P6 Se16 K4 85.59(13) . 2 ?
K1 Se16 K4 105.38(9) . 2 ?
P6 Se16 K3 83.51(12) . 2_566 ?
K1 Se16 K3 164.36(10) . 2_566 ?
K4 Se16 K3 88.42(10) 2 2_566 ?
P6 Se16 K2 107.68(13) . 1_456 ?
K1 Se16 K2 86.76(10) . 1_456 ?
K4 Se16 K2 162.24(10) 2 1_456 ?
K3 Se16 K2 81.62(10) 2_566 1_456 ?
P3 Se17 K3 91.45(14) . 2_666 ?
P3 Se17 K2 89.16(13) . 2_665 ?
K3 Se17 K2 174.27(12) 2_666 2_665 ?
P3 Se17 K2 102.12(13) . . ?
K3 Se17 K2 94.39(11) 2_666 . ?
K2 Se17 K2 91.05(10) 2_665 . ?
P3 Se17 K3 73.66(12) . . ?
K3 Se17 K3 91.74(9) 2_666 . ?
K2 Se17 K3 82.96(10) 2_665 . ?
K2 Se17 K3 172.67(11) . . ?
P3 Se18 Th2 86.85(10) . . ?
P3 Se18 K4 115.16(13) . 2_655 ?
Th2 Se18 K4 100.82(9) . 2_655 ?
P3 Se18 K3 84.18(12) . 2_666 ?
Th2 Se18 K3 165.24(8) . 2_666 ?
K4 Se18 K3 93.61(11) 2_655 2_666 ?
Se14 P1 Se10 115.2(2) . . ?
Se14 P1 P3 105.8(2) . 1_556 ?
Se10 P1 P3 110.0(2) . 1_556 ?
Se14 P1 Se4 118.8(2) . . ?
Se10 P1 Se4 105.6(2) . . ?
P3 P1 Se4 100.4(2) 1_556 . ?
Se15 P2 Se6 116.5(2) . . ?
Se15 P2 P6 111.3(2) . . ?
Se6 P2 P6 104.7(2) . . ?
Se15 P2 Se8 113.7(2) . . ?
Se6 P2 Se8 110.18(15) . . ?
P6 P2 Se8 98.7(2) . . ?
Se17 P3 Se7 113.8(2) . . ?
Se17 P3 Se18 118.0(2) . . ?
Se7 P3 Se18 105.90(15) . . ?
Se17 P3 P1 111.0(2) . 1_554 ?
Se7 P3 P1 108.4(2) . 1_554 ?
Se18 P3 P1 98.4(2) . 1_554 ?
Se9 P4 Se1 121.9(2) 2_656 . ?
Se9 P4 P4 106.6(2) 2_656 2_656 ?
Se1 P4 P4 104.2(2) . 2_656 ?
Se9 P4 Se3 106.04(14) 2_656 2_656 ?
Se1 P4 Se3 114.5(2) . 2_656 ?
P4 P4 Se3 101.4(2) 2_656 2_656 ?
Se12 P5 Se11 108.0(2) 1_556 1_556 ?
Se12 P5 Se5 115.30(14) 1_556 . ?
Se11 P5 Se5 115.7(2) 1_556 . ?
Se12 P5 P5 106.6(2) 1_556 2_557 ?
Se11 P5 P5 109.0(2) 1_556 2_557 ?
Se5 P5 P5 101.6(2) . 2_557 ?
Se16 P6 Se13 114.6(2) . . ?
Se16 P6 P2 111.8(2) . . ?
Se13 P6 P2 101.7(2) . . ?
Se16 P6 Se2 118.2(2) . . ?
Se13 P6 Se2 108.0(2) . . ?
P2 P6 Se2 100.4(2) . . ?
Se14 K1 Se16 94.40(9) 1_455 . ?
Se14 K1 Se9 143.27(11) 1_455 2_556 ?
Se16 K1 Se9 77.79(9) . 2_556 ?
Se14 K1 Se6 85.53(9) 1_455 . ?
Se16 K1 Se6 78.70(8) . . ?
Se9 K1 Se6 126.66(11) 2_556 . ?
Se14 K1 Se12 95.85(9) 1_455 2_556 ?
Se16 K1 Se12 148.43(12) . 2_556 ?
Se9 K1 Se12 76.17(8) 2_556 2_556 ?
Se6 K1 Se12 131.81(11) . 2_556 ?
Se14 K1 Se11 61.16(7) 1_455 1_556 ?
Se16 K1 Se11 135.33(10) . 1_556 ?
Se9 K1 Se11 144.16(11) 2_556 1_556 ?
Se6 K1 Se11 63.63(7) . 1_556 ?
Se12 K1 Se11 75.06(8) 2_556 1_556 ?
Se14 K1 Se1 78.02(8) 1_455 1_455 ?
Se16 K1 Se1 95.11(9) . 1_455 ?
Se9 K1 Se1 67.21(7) 2_556 1_455 ?
Se6 K1 Se1 161.98(11) . 1_455 ?
Se12 K1 Se1 58.27(6) 2_556 1_455 ?
Se11 K1 Se1 113.17(10) 1_556 1_455 ?
Se14 K1 Se5 123.79(11) 1_455 . ?
Se16 K1 Se5 127.30(10) . . ?
Se9 K1 Se5 87.23(8) 2_556 . ?
Se6 K1 Se5 70.74(7) . . ?
Se12 K1 Se5 68.83(7) 2_556 . ?
Se11 K1 Se5 62.64(7) 1_556 . ?
Se1 K1 Se5 124.91(9) 1_455 . ?
Se14 K1 Se2 143.65(10) 1_455 . ?
Se16 K1 Se2 62.27(6) . . ?
Se9 K1 Se2 62.90(7) 2_556 . ?
Se6 K1 Se2 63.77(6) . . ?
Se12 K1 Se2 118.79(10) 2_556 . ?
Se11 K1 Se2 114.90(9) 1_556 . ?
Se1 K1 Se2 128.27(10) 1_455 . ?
Se5 K1 Se2 65.88(6) . . ?
Se14 K1 K2 47.50(7) 1_455 1_456 ?
Se16 K1 K2 50.84(7) . 1_456 ?
Se9 K1 K2 126.56(11) 2_556 1_456 ?
Se6 K1 K2 62.82(7) . 1_456 ?
Se12 K1 K2 142.63(11) 2_556 1_456 ?
Se11 K1 K2 89.21(9) 1_556 1_456 ?
Se1 K1 K2 100.10(9) 1_455 1_456 ?
Se5 K1 K2 132.91(10) . 1_456 ?
Se2 K1 K2 98.57(8) . 1_456 ?
Se15 K2 Se17 151.18(15) 2_666 2_665 ?
Se15 K2 Se14 82.92(10) 2_666 1_554 ?
Se17 K2 Se14 118.45(11) 2_665 1_554 ?
Se15 K2 Se15 75.06(9) 2_666 1_654 ?
Se17 K2 Se15 106.55(11) 2_665 1_654 ?
Se14 K2 Se15 118.79(13) 1_554 1_654 ?
Se15 K2 Se10 139.33(13) 2_666 1_554 ?
Se17 K2 Se10 58.20(7) 2_665 1_554 ?
Se14 K2 Se10 60.30(7) 1_554 1_554 ?
Se15 K2 Se10 136.23(14) 1_654 1_554 ?
Se15 K2 Se7 100.48(11) 2_666 2_665 ?
Se17 K2 Se7 60.07(8) 2_665 2_665 ?
Se14 K2 Se7 174.3(2) 1_554 2_665 ?
Se15 K2 Se7 58.37(7) 1_654 2_665 ?
Se10 K2 Se7 117.71(12) 1_554 2_665 ?
Se15 K2 Se17 81.35(10) 2_666 . ?
Se17 K2 Se17 88.95(10) 2_665 . ?
Se14 K2 Se17 67.98(8) 1_554 . ?
Se15 K2 Se17 153.98(14) 1_654 . ?
Se10 K2 Se17 69.71(8) 1_554 . ?
Se7 K2 Se17 116.86(13) 2_665 . ?
Se15 K2 Se16 127.89(13) 2_666 1_654 ?
Se17 K2 Se16 77.21(10) 2_665 1_654 ?
Se14 K2 Se16 81.44(10) 1_554 1_654 ?
Se15 K2 Se16 70.03(9) 1_654 1_654 ?
Se10 K2 Se16 66.62(8) 1_554 1_654 ?
Se7 K2 Se16 92.92(11) 2_665 1_654 ?
Se17 K2 Se16 135.03(11) . 1_654 ?
Se15 K2 K1 98.64(11) 2_666 1_654 ?
Se17 K2 K1 110.19(12) 2_665 1_654 ?
Se14 K2 K1 42.16(7) 1_554 1_654 ?
Se15 K2 K1 85.67(10) 1_654 1_654 ?
Se10 K2 K1 66.41(8) 1_554 1_654 ?
Se7 K2 K1 132.38(13) 2_665 1_654 ?
Se17 K2 K1 108.88(10) . 1_654 ?
Se16 K2 K1 42.41(7) 1_654 1_654 ?
Se15 K2 K3 130.34(11) 2_666 2_665 ?
Se17 K2 K3 51.67(8) 2_665 2_665 ?
Se14 K2 K3 129.91(13) 1_554 2_665 ?
Se15 K2 K3 57.14(8) 1_654 2_665 ?
Se10 K2 K3 88.99(11) 1_554 2_665 ?
Se7 K2 K3 44.55(7) 2_665 2_665 ?
Se17 K2 K3 140.43(12) . 2_665 ?
Se16 K2 K3 49.06(8) 1_654 2_665 ?
K1 K2 K3 90.97(10) 1_654 2_665 ?
Se13 K3 Se17 126.24(15) 2_566 2_666 ?
Se13 K3 Se7 115.46(13) 2_566 . ?
Se17 K3 Se7 115.90(11) 2_666 . ?
Se13 K3 Se18 98.86(11) 2_566 2_666 ?
Se17 K3 Se18 63.75(8) 2_666 2_666 ?
Se7 K3 Se18 124.04(13) . 2_666 ?
Se13 K3 Se8 122.94(13) 2_566 . ?
Se17 K3 Se8 58.82(8) 2_666 . ?
Se7 K3 Se8 75.26(9) . . ?
Se18 K3 Se8 121.51(12) 2_666 . ?
Se13 K3 Se16 60.90(7) 2_566 2_566 ?
Se17 K3 Se16 126.37(13) 2_666 2_566 ?
Se7 K3 Se16 96.27(12) . 2_566 ?
Se18 K3 Se16 62.71(8) 2_666 2_566 ?
Se8 K3 Se16 171.51(14) . 2_566 ?
Se13 K3 Se15 66.90(8) 2_566 . ?
Se17 K3 Se15 81.86(11) 2_666 . ?
Se7 K3 Se15 109.79(12) . . ?
Se18 K3 Se15 124.32(13) 2_666 . ?
Se8 K3 Se15 57.47(7) . . ?
Se16 K3 Se15 127.62(11) 2_566 . ?
Se13 K3 Se17 133.01(14) 2_566 . ?
Se17 K3 Se17 88.26(9) 2_666 . ?
Se7 K3 Se17 58.16(7) . . ?
Se18 K3 Se17 66.02(8) 2_666 . ?
Se8 K3 Se17 101.35(9) . . ?
Se16 K3 Se17 73.17(9) 2_566 . ?
Se15 K3 Se17 158.75(12) . . ?
Se13 K3 K2 93.50(11) 2_566 2_665 ?
Se17 K3 K2 133.58(12) 2_666 2_665 ?
Se7 K3 K2 47.69(8) . 2_665 ?
Se18 K3 K2 89.90(11) 2_666 2_665 ?
Se8 K3 K2 122.23(12) . 2_665 ?
Se16 K3 K2 49.32(8) 2_566 2_665 ?
Se15 K3 K2 141.66(12) . 2_665 ?
Se17 K3 K2 45.36(8) . 2_665 ?
Se14 K4 Se5 123.76(12) 2_656 1_554 ?
Se14 K4 Se3 118.33(12) 2_656 2_655 ?
Se5 K4 Se3 116.91(11) 1_554 2_655 ?
Se14 K4 Se18 66.82(8) 2_656 2_655 ?
Se5 K4 Se18 168.7(2) 1_554 2_655 ?
Se3 K4 Se18 53.82(6) 2_655 2_655 ?
Se14 K4 Se11 60.40(7) 2_656 2 ?
Se5 K4 Se11 69.17(8) 1_554 2 ?
Se3 K4 Se11 164.6(2) 2_655 2 ?
Se18 K4 Se11 118.05(12) 2_655 2 ?
Se14 K4 Se9 165.0(2) 2_656 1_554 ?
Se5 K4 Se9 52.53(7) 1_554 1_554 ?
Se3 K4 Se9 70.13(8) 2_655 1_554 ?
Se18 K4 Se9 116.22(12) 2_655 1_554 ?
Se11 K4 Se9 107.90(12) 2 1_554 ?
Se14 K4 Se16 101.46(13) 2_656 2 ?
Se5 K4 Se16 107.56(14) 1_554 2 ?
Se3 K4 Se16 68.33(9) 2_655 2 ?
Se18 K4 Se16 64.17(9) 2_655 2 ?
Se11 K4 Se16 96.53(13) 2 2 ?
Se9 K4 Se16 69.14(10) 1_554 2 ?
Se14 K4 Se1 134.1(2) 2_656 1_554 ?
Se5 K4 Se1 69.67(8) 1_554 1_554 ?
Se3 K4 Se1 60.02(7) 2_655 1_554 ?
Se18 K4 Se1 106.32(10) 2_655 1_554 ?
Se11 K4 Se1 133.21(13) 2 1_554 ?
Se9 K4 Se1 60.53(7) 1_554 1_554 ?
Se16 K4 Se1 116.40(11) 2 1_554 ?
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
Th1 Se6 2.9824(13) . ?
Th1 Se10 2.9837(14) . ?
Th1 Se5 3.0622(13) . ?
Th1 Se3 3.0764(14) . ?
Th1 Se1 3.1093(13) . ?
Th1 Se8 3.1687(14) . ?
Th1 Se9 3.2099(15) . ?
Th1 Se2 3.2165(15) . ?
Th1 Se4 3.252(2) . ?
Th2 Se7 2.9968(14) . ?
Th2 Se11 3.0263(15) . ?
Th2 Se13 3.0309(14) . ?
Th2 Se18 3.0734(14) . ?
Th2 Se8 3.0938(15) . ?
Th2 Se12 3.1264(15) . ?
Th2 Se2 3.1354(13) . ?
Th2 Se4 3.1753(14) 1_554 ?
Th2 Se3 3.1958(14) . ?
Se1 P4 2.188(4) . ?
Se1 K1 3.557(3) 1_655 ?
Se1 K4 3.912(5) 1_556 ?
Se2 P6 2.262(4) . ?
Se2 K1 3.916(4) . ?
Se3 P4 2.216(3) 2_656 ?
Se3 K4 3.450(4) 2_655 ?
Se4 P1 2.240(3) . ?
Se4 Th2 3.1753(14) 1_556 ?
Se5 P5 2.200(4) . ?
Se5 K4 3.408(4) 1_556 ?
Se5 K1 3.585(4) . ?
Se6 P2 2.198(4) . ?
Se6 K1 3.332(3) . ?
Se7 P3 2.188(4) . ?
Se7 K3 3.480(5) . ?
Se7 K2 3.668(4) 2_665 ?
Se8 P2 2.239(3) . ?
Se8 K3 3.756(5) . ?
Se9 P4 2.169(3) 2_656 ?
Se9 K1 3.313(4) 2_556 ?
Se9 K4 3.609(5) 1_556 ?
Se10 P1 2.186(4) . ?
Se10 K2 3.666(4) 1_556 ?
Se11 P5 2.181(4) 1_554 ?
Se11 K1 3.549(4) 1_554 ?
Se11 K4 3.580(4) 2 ?
Se12 P5 2.169(4) 1_554 ?
Se12 K1 3.342(3) 2_556 ?
Se13 P6 2.188(4) . ?
Se13 K3 3.348(4) 2_566 ?
Se14 P1 2.141(4) . ?
Se14 K1 3.284(4) 1_655 ?
Se14 K4 3.332(4) 2_656 ?
Se14 K2 3.608(4) 1_556 ?
Se15 P2 2.120(4) . ?
Se15 K2 3.478(5) 2_666 ?
Se15 K2 3.647(4) 1_456 ?
Se15 K3 3.835(5) . ?
Se16 P6 2.131(3) . ?
Se16 K1 3.305(4) . ?
Se16 K4 3.713(6) 2 ?
Se16 K3 3.785(5) 2_566 ?
Se16 K2 3.800(5) 1_456 ?
Se17 P3 2.128(4) . ?
Se17 K3 3.388(5) 2_666 ?
Se17 K2 3.554(5) 2_665 ?
Se17 K2 3.792(5) . ?
Se17 K3 3.918(5) . ?
Se18 P3 2.201(4) . ?
Se18 K4 3.546(4) 2_655 ?
Se18 K3 3.626(5) 2_666 ?
P1 P3 2.212(5) 1_556 ?
P2 P6 2.216(5) . ?
P3 P1 2.212(5) 1_554 ?
P4 Se9 2.169(3) 2_656 ?
P4 P4 2.203(7) 2_656 ?
P4 Se3 2.216(3) 2_656 ?
P5 Se12 2.169(4) 1_556 ?
P5 Se11 2.181(4) 1_556 ?
P5 P5 2.259(6) 2_557 ?
K1 Se14 3.284(4) 1_455 ?
K1 Se9 3.313(4) 2_556 ?
K1 Se12 3.342(3) 2_556 ?
K1 Se11 3.549(4) 1_556 ?
K1 Se1 3.557(3) 1_455 ?
K1 K2 4.893(6) 1_456 ?
K2 Se15 3.478(5) 2_666 ?
K2 Se17 3.554(5) 2_665 ?
K2 Se14 3.608(4) 1_554 ?
K2 Se15 3.647(4) 1_654 ?
K2 Se10 3.666(4) 1_554 ?
K2 Se7 3.668(4) 2_665 ?
K2 Se16 3.800(5) 1_654 ?
K2 K1 4.893(6) 1_654 ?
K2 K3 4.957(7) 2_665 ?
K3 Se13 3.348(4) 2_566 ?
K3 Se17 3.388(5) 2_666 ?
K3 Se18 3.626(5) 2_666 ?
K3 Se16 3.785(5) 2_566 ?
K3 K2 4.957(7) 2_665 ?
K4 Se14 3.332(4) 2_656 ?
K4 Se5 3.408(4) 1_554 ?
K4 Se3 3.450(4) 2_655 ?
K4 Se18 3.546(4) 2_655 ?
K4 Se11 3.580(4) 2 ?
K4 Se9 3.609(5) 1_554 ?
K4 Se16 3.713(6) 2 ?
K4 Se1 3.912(5) 1_554 ?
