#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309516.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_4309516
loop_
_publ_author_name
'Hugh D. Selby'
'Benny C. Chan'
'Ryan F. Hess'
'Kent D. Abney'
'Peter K. Dorhout'
_publ_section_title
;
Three New Phases in the K/Cu/Th /S System:  
KCuThS₃, K₂Cu₂ThS₄, and K₃Cu₃Th₂S₇
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6463
_journal_page_last               6469
_journal_paper_doi               10.1021/ic050561x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Cu2 K2 S4 Th'
_chemical_formula_sum            'Cu2 K2 S4 Th'
_chemical_formula_weight         565.56
_chemical_name_systematic
;
dipostassium dicopper(I) thorium(IV) tetrasulfide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.949(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.522(11)
_cell_length_b                   4.026(3)
_cell_length_c                   7.566(6)
_cell_measurement_reflns_used    396
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.86
_cell_volume                     415.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'glass fiber'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1980
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.86
_diffrn_standards_interval_count 1818
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    24.814
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.590767
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Bruker 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.633
_refine_diff_density_min         -2.638
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         582
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                519
_reflns_number_total             582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050561xsi20050411_072826_2.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        415.8(5)
_cod_database_code               4309516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Th1 Th -0.5000 -1.5000 0.0000 0.0107(2) Uani 1 4 d SU . .
Cu1 Cu -0.68113(11) -2.0000 0.0112(2) 0.0208(4) Uani 1 2 d SU . .
S1 S -0.5209(2) -2.0000 0.2396(4) 0.0133(6) Uani 1 2 d SU . .
K1 K -0.36178(19) -1.5000 0.5648(4) 0.0222(6) Uani 1 2 d SU . .
S2 S -0.7978(2) -2.0000 0.1772(4) 0.0146(6) Uani 1 2 d SU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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
S2 Th1 S2 180.0 7_315 3 ?
S2 Th1 S1 91.03(8) 7_315 5_415 ?
S2 Th1 S1 88.97(8) 3 5_415 ?
S2 Th1 S1 88.97(8) 7_315 1_565 ?
S2 Th1 S1 91.03(8) 3 1_565 ?
S1 Th1 S1 180.0 5_415 1_565 ?
S2 Th1 S1 91.03(8) 7_315 5_425 ?
S2 Th1 S1 88.97(8) 3 5_425 ?
S1 Th1 S1 92.19(10) 5_415 5_425 ?
S1 Th1 S1 87.81(10) 1_565 5_425 ?
S2 Th1 S1 88.97(8) 7_315 . ?
S2 Th1 S1 91.03(8) 3 . ?
S1 Th1 S1 87.81(10) 5_415 . ?
S1 Th1 S1 92.19(10) 1_565 . ?
S1 Th1 S1 180.00(9) 5_425 . ?
S2 Th1 Cu1 134.40(5) 7_315 5_425 ?
S2 Th1 Cu1 45.60(5) 3 5_425 ?
S1 Th1 Cu1 99.03(7) 5_415 5_425 ?
S1 Th1 Cu1 80.97(7) 1_565 5_425 ?
S1 Th1 Cu1 44.56(6) 5_425 5_425 ?
S1 Th1 Cu1 135.44(6) . 5_425 ?
S2 Th1 Cu1 45.60(5) 7_315 . ?
S2 Th1 Cu1 134.40(5) 3 . ?
S1 Th1 Cu1 80.97(7) 5_415 . ?
S1 Th1 Cu1 99.03(7) 1_565 . ?
S1 Th1 Cu1 135.44(6) 5_425 . ?
S1 Th1 Cu1 44.56(6) . . ?
Cu1 Th1 Cu1 180.0 5_425 . ?
S2 Th1 Cu1 134.40(5) 7_315 5_415 ?
S2 Th1 Cu1 45.60(5) 3 5_415 ?
S1 Th1 Cu1 44.56(6) 5_415 5_415 ?
S1 Th1 Cu1 135.44(6) 1_565 5_415 ?
S1 Th1 Cu1 99.03(7) 5_425 5_415 ?
S1 Th1 Cu1 80.97(7) . 5_415 ?
Cu1 Th1 Cu1 74.22(7) 5_425 5_415 ?
Cu1 Th1 Cu1 105.78(7) . 5_415 ?
S2 Th1 Cu1 45.60(5) 7_315 1_565 ?
S2 Th1 Cu1 134.40(5) 3 1_565 ?
S1 Th1 Cu1 135.44(6) 5_415 1_565 ?
S1 Th1 Cu1 44.56(6) 1_565 1_565 ?
S1 Th1 Cu1 80.97(7) 5_425 1_565 ?
S1 Th1 Cu1 99.03(7) . 1_565 ?
Cu1 Th1 Cu1 105.78(7) 5_425 1_565 ?
Cu1 Th1 Cu1 74.22(7) . 1_565 ?
Cu1 Th1 Cu1 180.0 5_415 1_565 ?
S2 Th1 Th1 90.0 7_315 1_545 ?
S2 Th1 Th1 90.0 3 1_545 ?
S1 Th1 Th1 43.91(5) 5_415 1_545 ?
S1 Th1 Th1 136.09(5) 1_565 1_545 ?
S1 Th1 Th1 136.09(5) 5_425 1_545 ?
S1 Th1 Th1 43.91(5) . 1_545 ?
Cu1 Th1 Th1 127.11(3) 5_425 1_545 ?
Cu1 Th1 Th1 52.89(3) . 1_545 ?
Cu1 Th1 Th1 52.89(3) 5_415 1_545 ?
Cu1 Th1 Th1 127.11(3) 1_565 1_545 ?
S2 Th1 Th1 90.0 7_315 1_565 ?
S2 Th1 Th1 90.0 3 1_565 ?
S1 Th1 Th1 136.09(5) 5_415 1_565 ?
S1 Th1 Th1 43.91(5) 1_565 1_565 ?
S1 Th1 Th1 43.91(5) 5_425 1_565 ?
S1 Th1 Th1 136.09(5) . 1_565 ?
Cu1 Th1 Th1 52.89(3) 5_425 1_565 ?
Cu1 Th1 Th1 127.11(3) . 1_565 ?
Cu1 Th1 Th1 127.11(3) 5_415 1_565 ?
Cu1 Th1 Th1 52.89(3) 1_565 1_565 ?
Th1 Th1 Th1 180.0 1_545 1_565 ?
S1 Cu1 S2 108.86(9) . 7_305 ?
S1 Cu1 S2 108.86(9) . 7_315 ?
S2 Cu1 S2 112.21(14) 7_305 7_315 ?
S1 Cu1 S2 107.84(13) . . ?
S2 Cu1 S2 109.49(8) 7_305 . ?
S2 Cu1 S2 109.49(8) 7_315 . ?
S1 Cu1 Cu1 123.05(8) . 7_305 ?
S2 Cu1 Cu1 54.81(8) 7_305 7_305 ?
S2 Cu1 Cu1 128.05(11) 7_315 7_305 ?
S2 Cu1 Cu1 54.68(7) . 7_305 ?
S1 Cu1 Cu1 123.05(8) . 7_315 ?
S2 Cu1 Cu1 128.05(11) 7_305 7_315 ?
S2 Cu1 Cu1 54.81(8) 7_315 7_315 ?
S2 Cu1 Cu1 54.68(7) . 7_315 ?
Cu1 Cu1 Cu1 91.85(10) 7_305 7_315 ?
S1 Cu1 Th1 55.53(7) . . ?
S2 Cu1 Th1 115.37(9) 7_305 . ?
S2 Cu1 Th1 55.02(7) 7_315 . ?
S2 Cu1 Th1 135.09(6) . . ?
Cu1 Cu1 Th1 169.97(7) 7_305 . ?
Cu1 Cu1 Th1 96.76(7) 7_315 . ?
S1 Cu1 Th1 55.53(7) . 1_545 ?
S2 Cu1 Th1 55.02(7) 7_305 1_545 ?
S2 Cu1 Th1 115.37(9) 7_315 1_545 ?
S2 Cu1 Th1 135.09(6) . 1_545 ?
Cu1 Cu1 Th1 96.76(7) 7_305 1_545 ?
Cu1 Cu1 Th1 169.97(7) 7_315 1_545 ?
Th1 Cu1 Th1 74.22(7) . 1_545 ?
S1 Cu1 K1 157.93(10) . 3_444 ?
S2 Cu1 K1 61.95(7) 7_305 3_444 ?
S2 Cu1 K1 61.95(7) 7_315 3_444 ?
S2 Cu1 K1 94.23(11) . 3_444 ?
Cu1 Cu1 K1 69.93(7) 7_305 3_444 ?
Cu1 Cu1 K1 69.93(7) 7_315 3_444 ?
Th1 Cu1 K1 108.26(6) . 3_444 ?
Th1 Cu1 K1 108.26(6) 1_545 3_444 ?
S1 Cu1 K1 62.02(8) . 5_426 ?
S2 Cu1 K1 157.28(8) 7_305 5_426 ?
S2 Cu1 K1 90.48(9) 7_315 5_426 ?
S2 Cu1 K1 59.09(8) . 5_426 ?
Cu1 Cu1 K1 110.68(9) 7_305 5_426 ?
Cu1 Cu1 K1 64.03(6) 7_315 5_426 ?
Th1 Cu1 K1 77.90(5) . 5_426 ?
Th1 Cu1 K1 117.05(6) 1_545 5_426 ?
K1 Cu1 K1 133.96(6) 3_444 5_426 ?
S1 Cu1 K1 62.02(8) . 5_416 ?
S2 Cu1 K1 90.48(9) 7_305 5_416 ?
S2 Cu1 K1 157.28(8) 7_315 5_416 ?
S2 Cu1 K1 59.09(8) . 5_416 ?
Cu1 Cu1 K1 64.03(6) 7_305 5_416 ?
Cu1 Cu1 K1 110.68(9) 7_315 5_416 ?
Th1 Cu1 K1 117.05(6) . 5_416 ?
Th1 Cu1 K1 77.90(5) 1_545 5_416 ?
K1 Cu1 K1 133.96(6) 3_444 5_416 ?
K1 Cu1 K1 66.81(8) 5_426 5_416 ?
Cu1 S1 Th1 79.90(8) . 1_545 ?
Cu1 S1 Th1 79.90(8) . . ?
Th1 S1 Th1 92.19(10) 1_545 . ?
Cu1 S1 K1 78.40(10) . 5_416 ?
Th1 S1 K1 92.22(7) 1_545 5_416 ?
Th1 S1 K1 156.73(11) . 5_416 ?
Cu1 S1 K1 78.40(10) . 5_426 ?
Th1 S1 K1 156.73(11) 1_545 5_426 ?
Th1 S1 K1 92.22(7) . 5_426 ?
K1 S1 K1 75.28(10) 5_416 5_426 ?
Cu1 S1 K1 141.31(6) . . ?
Th1 S1 K1 134.28(11) 1_545 . ?
Th1 S1 K1 81.10(7) . . ?
K1 S1 K1 111.37(10) 5_416 . ?
K1 S1 K1 68.99(10) 5_426 . ?
Cu1 S1 K1 141.31(6) . 1_545 ?
Th1 S1 K1 81.10(7) 1_545 1_545 ?
Th1 S1 K1 134.28(11) . 1_545 ?
K1 S1 K1 68.99(10) 5_416 1_545 ?
K1 S1 K1 111.37(10) 5_426 1_545 ?
K1 S1 K1 72.58(9) . 1_545 ?
S2 K1 S2 78.39(10) 5_426 5_416 ?
S2 K1 S1 119.34(12) 5_426 5_416 ?
S2 K1 S1 73.63(9) 5_416 5_416 ?
S2 K1 S1 73.63(9) 5_426 5_426 ?
S2 K1 S1 119.34(12) 5_416 5_426 ?
S1 K1 S1 75.28(10) 5_416 5_426 ?
S2 K1 S2 100.05(10) 5_426 3 ?
S2 K1 S2 100.05(10) 5_416 3 ?
S1 K1 S2 136.89(7) 5_416 3 ?
S1 K1 S2 136.89(7) 5_426 3 ?
S2 K1 S1 171.95(12) 5_426 . ?
S2 K1 S1 104.01(7) 5_416 . ?
S1 K1 S1 68.63(10) 5_416 . ?
S1 K1 S1 111.01(10) 5_426 . ?
S2 K1 S1 72.02(9) 3 . ?
S2 K1 S1 104.01(7) 5_426 1_565 ?
S2 K1 S1 171.95(12) 5_416 1_565 ?
S1 K1 S1 111.01(10) 5_416 1_565 ?
S1 K1 S1 68.63(10) 5_426 1_565 ?
S2 K1 S1 72.02(9) 3 1_565 ?
S1 K1 S1 72.58(9) . 1_565 ?
S2 K1 Cu1 42.22(6) 5_426 3_556 ?
S2 K1 Cu1 42.22(6) 5_416 3_556 ?
S1 K1 Cu1 84.18(9) 5_416 3_556 ?
S1 K1 Cu1 84.18(9) 5_426 3_556 ?
S2 K1 Cu1 120.14(11) 3 3_556 ?
S1 K1 Cu1 143.03(5) . 3_556 ?
S1 K1 Cu1 143.03(5) 1_565 3_556 ?
S2 K1 Cu1 40.87(6) 5_426 5_426 ?
S2 K1 Cu1 86.54(9) 5_416 5_426 ?
S1 K1 Cu1 84.35(9) 5_416 5_426 ?
S1 K1 Cu1 39.57(6) 5_426 5_426 ?
S2 K1 Cu1 138.55(7) 3 5_426 ?
S1 K1 Cu1 146.19(10) . 5_426 ?
S1 K1 Cu1 100.32(7) 1_565 5_426 ?
Cu1 K1 Cu1 46.04(6) 3_556 5_426 ?
S2 K1 Cu1 86.54(9) 5_426 5_416 ?
S2 K1 Cu1 40.87(6) 5_416 5_416 ?
S1 K1 Cu1 39.57(6) 5_416 5_416 ?
S1 K1 Cu1 84.35(9) 5_426 5_416 ?
S2 K1 Cu1 138.55(7) 3 5_416 ?
S1 K1 Cu1 100.32(7) . 5_416 ?
S1 K1 Cu1 146.19(10) 1_565 5_416 ?
Cu1 K1 Cu1 46.04(6) 3_556 5_416 ?
Cu1 K1 Cu1 66.81(8) 5_426 5_416 ?
S2 K1 K1 129.99(9) 5_426 5_426 ?
S2 K1 K1 129.99(9) 5_416 5_426 ?
S1 K1 K1 56.81(8) 5_416 5_426 ?
S1 K1 K1 56.81(8) 5_426 5_426 ?
S2 K1 K1 110.95(12) 3 5_426 ?
S1 K1 K1 54.20(7) . 5_426 ?
S1 K1 K1 54.20(7) 1_565 5_426 ?
Cu1 K1 K1 128.91(13) 3_556 5_426 ?
Cu1 K1 K1 94.31(9) 5_426 5_426 ?
Cu1 K1 K1 94.31(9) 5_416 5_426 ?
S2 K1 K1 129.20(5) 5_426 1_545 ?
S2 K1 K1 50.80(5) 5_416 1_545 ?
S1 K1 K1 52.36(5) 5_416 1_545 ?
S1 K1 K1 127.64(5) 5_426 1_545 ?
S2 K1 K1 90.0 3 1_545 ?
S1 K1 K1 53.71(5) . 1_545 ?
S1 K1 K1 126.29(5) 1_565 1_545 ?
Cu1 K1 K1 90.0 3_556 1_545 ?
Cu1 K1 K1 123.41(4) 5_426 1_545 ?
Cu1 K1 K1 56.59(4) 5_416 1_545 ?
K1 K1 K1 90.0 5_426 1_545 ?
Cu1 S2 Cu1 112.21(14) 7_305 7_315 ?
Cu1 S2 Cu1 70.51(8) 7_305 . ?
Cu1 S2 Cu1 70.51(8) 7_315 . ?
Cu1 S2 Th1 79.38(8) 7_305 3_445 ?
Cu1 S2 Th1 79.38(8) 7_315 3_445 ?
Cu1 S2 Th1 123.97(13) . 3_445 ?
Cu1 S2 K1 143.56(12) 7_305 5_426 ?
Cu1 S2 K1 75.84(7) 7_315 5_426 ?
Cu1 S2 K1 80.04(10) . 5_426 ?
Th1 S2 K1 136.32(7) 3_445 5_426 ?
Cu1 S2 K1 75.84(7) 7_305 5_416 ?
Cu1 S2 K1 143.56(12) 7_315 5_416 ?
Cu1 S2 K1 80.04(10) . 5_416 ?
Th1 S2 K1 136.32(7) 3_445 5_416 ?
K1 S2 K1 78.39(10) 5_426 5_416 ?
Cu1 S2 K1 119.69(8) 7_305 3_445 ?
Cu1 S2 K1 119.69(8) 7_315 3_445 ?
Cu1 S2 K1 154.08(13) . 3_445 ?
Th1 S2 K1 81.95(9) 3_445 3_445 ?
K1 S2 K1 79.95(10) 5_426 3_445 ?
K1 S2 K1 79.95(10) 5_416 3_445 ?
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 S2 2.781(3) 7_315 ?
Th1 S2 2.781(3) 3 ?
Th1 S1 2.794(2) 5_415 ?
Th1 S1 2.794(2) 1_565 ?
Th1 S1 2.794(2) 5_425 ?
Th1 S1 2.794(2) . ?
Th1 Cu1 3.336(2) 5_425 ?
Th1 Cu1 3.336(2) . ?
Th1 Cu1 3.336(2) 5_415 ?
Th1 Cu1 3.336(2) 1_565 ?
Th1 Th1 4.026(3) 1_545 ?
Th1 Th1 4.026(3) 1_565 ?
Cu1 S1 2.378(3) . ?
Cu1 S2 2.425(2) 7_305 ?
Cu1 S2 2.425(2) 7_315 ?
Cu1 S2 2.429(3) . ?
Cu1 Cu1 2.802(3) 7_305 ?
Cu1 Cu1 2.802(3) 7_315 ?
Cu1 Th1 3.336(2) 1_545 ?
Cu1 K1 3.499(4) 3_444 ?
Cu1 K1 3.656(3) 5_426 ?
Cu1 K1 3.656(3) 5_416 ?
S1 Th1 2.794(2) 1_545 ?
S1 K1 3.296(3) 5_416 ?
S1 K1 3.296(3) 5_426 ?
S1 K1 3.401(3) . ?
S1 K1 3.401(3) 1_545 ?
K1 S2 3.185(3) 5_426 ?
K1 S2 3.185(3) 5_416 ?
K1 S1 3.296(3) 5_416 ?
K1 S1 3.296(3) 5_426 ?
K1 S2 3.364(5) 3 ?
K1 S1 3.401(3) 1_565 ?
K1 Cu1 3.499(4) 3_556 ?
K1 Cu1 3.656(3) 5_426 ?
K1 Cu1 3.656(3) 5_416 ?
K1 K1 3.794(6) 5_426 ?
K1 K1 4.026(3) 1_545 ?
S2 Cu1 2.425(2) 7_305 ?
S2 Cu1 2.425(2) 7_315 ?
S2 Th1 2.781(3) 3_445 ?
S2 K1 3.185(3) 5_426 ?
S2 K1 3.185(3) 5_416 ?
S2 K1 3.364(5) 3_445 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Th1 Cu1 S1 -163.47(10) 7_315 . . . ?
S2 Th1 Cu1 S1 16.53(10) 3 . . . ?
S1 Th1 Cu1 S1 96.10(11) 5_415 . . . ?
S1 Th1 Cu1 S1 -83.90(11) 1_565 . . . ?
S1 Th1 Cu1 S1 180.0 5_425 . . . ?
Cu1 Th1 Cu1 S1 0(100) 5_425 . . . ?
Cu1 Th1 Cu1 S1 58.71(7) 5_415 . . . ?
Cu1 Th1 Cu1 S1 -121.29(7) 1_565 . . . ?
Th1 Th1 Cu1 S1 58.71(7) 1_545 . . . ?
Th1 Th1 Cu1 S1 -121.29(7) 1_565 . . . ?
S2 Th1 Cu1 S2 100.30(15) 7_315 . . 7_305 ?
S2 Th1 Cu1 S2 -79.70(15) 3 . . 7_305 ?
S1 Th1 Cu1 S2 -0.13(9) 5_415 . . 7_305 ?
S1 Th1 Cu1 S2 179.87(9) 1_565 . . 7_305 ?
S1 Th1 Cu1 S2 83.77(11) 5_425 . . 7_305 ?
S1 Th1 Cu1 S2 -96.23(11) . . . 7_305 ?
Cu1 Th1 Cu1 S2 0(100) 5_425 . . 7_305 ?
Cu1 Th1 Cu1 S2 -37.51(7) 5_415 . . 7_305 ?
Cu1 Th1 Cu1 S2 142.49(7) 1_565 . . 7_305 ?
Th1 Th1 Cu1 S2 -37.51(7) 1_545 . . 7_305 ?
Th1 Th1 Cu1 S2 142.49(7) 1_565 . . 7_305 ?
S2 Th1 Cu1 S2 180.0 3 . . 7_315 ?
S1 Th1 Cu1 S2 -100.43(11) 5_415 . . 7_315 ?
S1 Th1 Cu1 S2 79.57(11) 1_565 . . 7_315 ?
S1 Th1 Cu1 S2 -16.53(10) 5_425 . . 7_315 ?
S1 Th1 Cu1 S2 163.47(10) . . . 7_315 ?
Cu1 Th1 Cu1 S2 0(100) 5_425 . . 7_315 ?
Cu1 Th1 Cu1 S2 -137.82(9) 5_415 . . 7_315 ?
Cu1 Th1 Cu1 S2 42.18(9) 1_565 . . 7_315 ?
Th1 Th1 Cu1 S2 -137.82(9) 1_545 . . 7_315 ?
Th1 Th1 Cu1 S2 42.18(9) 1_565 . . 7_315 ?
S2 Th1 Cu1 S2 -82.81(16) 7_315 . . . ?
S2 Th1 Cu1 S2 97.19(16) 3 . . . ?
S1 Th1 Cu1 S2 176.76(12) 5_415 . . . ?
S1 Th1 Cu1 S2 -3.24(12) 1_565 . . . ?
S1 Th1 Cu1 S2 -99.34(14) 5_425 . . . ?
S1 Th1 Cu1 S2 80.66(14) . . . . ?
Cu1 Th1 Cu1 S2 0(100) 5_425 . . . ?
Cu1 Th1 Cu1 S2 139.38(12) 5_415 . . . ?
Cu1 Th1 Cu1 S2 -40.62(12) 1_565 . . . ?
Th1 Th1 Cu1 S2 139.38(12) 1_545 . . . ?
Th1 Th1 Cu1 S2 -40.62(12) 1_565 . . . ?
S2 Th1 Cu1 Cu1 111.3(5) 7_315 . . 7_305 ?
S2 Th1 Cu1 Cu1 -68.7(5) 3 . . 7_305 ?
S1 Th1 Cu1 Cu1 10.9(5) 5_415 . . 7_305 ?
S1 Th1 Cu1 Cu1 -169.1(5) 1_565 . . 7_305 ?
S1 Th1 Cu1 Cu1 94.8(5) 5_425 . . 7_305 ?
S1 Th1 Cu1 Cu1 -85.2(5) . . . 7_305 ?
Cu1 Th1 Cu1 Cu1 0(100) 5_425 . . 7_305 ?
Cu1 Th1 Cu1 Cu1 -26.5(4) 5_415 . . 7_305 ?
Cu1 Th1 Cu1 Cu1 153.5(4) 1_565 . . 7_305 ?
Th1 Th1 Cu1 Cu1 -26.5(4) 1_545 . . 7_305 ?
Th1 Th1 Cu1 Cu1 153.5(4) 1_565 . . 7_305 ?
S2 Th1 Cu1 Cu1 -37.69(9) 7_315 . . 7_315 ?
S2 Th1 Cu1 Cu1 142.31(9) 3 . . 7_315 ?
S1 Th1 Cu1 Cu1 -138.12(9) 5_415 . . 7_315 ?
S1 Th1 Cu1 Cu1 41.88(9) 1_565 . . 7_315 ?
S1 Th1 Cu1 Cu1 -54.22(10) 5_425 . . 7_315 ?
S1 Th1 Cu1 Cu1 125.78(10) . . . 7_315 ?
Cu1 Th1 Cu1 Cu1 0(100) 5_425 . . 7_315 ?
Cu1 Th1 Cu1 Cu1 -175.51(8) 5_415 . . 7_315 ?
Cu1 Th1 Cu1 Cu1 4.49(8) 1_565 . . 7_315 ?
Th1 Th1 Cu1 Cu1 -175.51(8) 1_545 . . 7_315 ?
Th1 Th1 Cu1 Cu1 4.49(8) 1_565 . . 7_315 ?
S2 Th1 Cu1 Th1 137.82(9) 7_315 . . 1_545 ?
S2 Th1 Cu1 Th1 -42.18(9) 3 . . 1_545 ?
S1 Th1 Cu1 Th1 37.39(6) 5_415 . . 1_545 ?
S1 Th1 Cu1 Th1 -142.61(6) 1_565 . . 1_545 ?
S1 Th1 Cu1 Th1 121.29(7) 5_425 . . 1_545 ?
S1 Th1 Cu1 Th1 -58.71(7) . . . 1_545 ?
Cu1 Th1 Cu1 Th1 0(100) 5_425 . . 1_545 ?
Cu1 Th1 Cu1 Th1 0.0 5_415 . . 1_545 ?
Cu1 Th1 Cu1 Th1 180.0 1_565 . . 1_545 ?
Th1 Th1 Cu1 Th1 180.0 1_565 . . 1_545 ?
S2 Th1 Cu1 K1 33.36(8) 7_315 . . 3_444 ?
S2 Th1 Cu1 K1 -146.64(8) 3 . . 3_444 ?
S1 Th1 Cu1 K1 -67.07(8) 5_415 . . 3_444 ?
S1 Th1 Cu1 K1 112.93(8) 1_565 . . 3_444 ?
S1 Th1 Cu1 K1 16.83(8) 5_425 . . 3_444 ?
S1 Th1 Cu1 K1 -163.17(8) . . . 3_444 ?
Cu1 Th1 Cu1 K1 0(100) 5_425 . . 3_444 ?
Cu1 Th1 Cu1 K1 -104.46(5) 5_415 . . 3_444 ?
Cu1 Th1 Cu1 K1 75.54(5) 1_565 . . 3_444 ?
Th1 Th1 Cu1 K1 -104.46(5) 1_545 . . 3_444 ?
Th1 Th1 Cu1 K1 75.54(5) 1_565 . . 3_444 ?
S2 Th1 Cu1 K1 -99.24(9) 7_315 . . 5_426 ?
S2 Th1 Cu1 K1 80.76(9) 3 . . 5_426 ?
S1 Th1 Cu1 K1 160.33(6) 5_415 . . 5_426 ?
S1 Th1 Cu1 K1 -19.67(6) 1_565 . . 5_426 ?
S1 Th1 Cu1 K1 -115.77(9) 5_425 . . 5_426 ?
S1 Th1 Cu1 K1 64.23(9) . . . 5_426 ?
Cu1 Th1 Cu1 K1 0(100) 5_425 . . 5_426 ?
Cu1 Th1 Cu1 K1 122.95(5) 5_415 . . 5_426 ?
Cu1 Th1 Cu1 K1 -57.05(5) 1_565 . . 5_426 ?
Th1 Th1 Cu1 K1 122.95(5) 1_545 . . 5_426 ?
Th1 Th1 Cu1 K1 -57.05(5) 1_565 . . 5_426 ?
S2 Th1 Cu1 K1 -155.07(9) 7_315 . . 5_416 ?
S2 Th1 Cu1 K1 24.93(9) 3 . . 5_416 ?
S1 Th1 Cu1 K1 104.50(8) 5_415 . . 5_416 ?
S1 Th1 Cu1 K1 -75.50(8) 1_565 . . 5_416 ?
S1 Th1 Cu1 K1 -171.60(7) 5_425 . . 5_416 ?
S1 Th1 Cu1 K1 8.40(7) . . . 5_416 ?
Cu1 Th1 Cu1 K1 0(100) 5_425 . . 5_416 ?
Cu1 Th1 Cu1 K1 67.12(5) 5_415 . . 5_416 ?
Cu1 Th1 Cu1 K1 -112.88(5) 1_565 . . 5_416 ?
Th1 Th1 Cu1 K1 67.12(5) 1_545 . . 5_416 ?
Th1 Th1 Cu1 K1 -112.88(5) 1_565 . . 5_416 ?
S2 Cu1 S1 Th1 14.26(9) 7_305 . . 1_545 ?
S2 Cu1 S1 Th1 -108.34(10) 7_315 . . 1_545 ?
S2 Cu1 S1 Th1 132.96(4) . . . 1_545 ?
Cu1 Cu1 S1 Th1 73.97(12) 7_305 . . 1_545 ?
Cu1 Cu1 S1 Th1 -168.05(9) 7_315 . . 1_545 ?
Th1 Cu1 S1 Th1 -94.08(9) . . . 1_545 ?
K1 Cu1 S1 Th1 -47.04(4) 3_444 . . 1_545 ?
K1 Cu1 S1 Th1 171.53(6) 5_426 . . 1_545 ?
K1 Cu1 S1 Th1 94.40(6) 5_416 . . 1_545 ?
S2 Cu1 S1 Th1 108.34(10) 7_305 . . . ?
S2 Cu1 S1 Th1 -14.26(9) 7_315 . . . ?
S2 Cu1 S1 Th1 -132.96(4) . . . . ?
Cu1 Cu1 S1 Th1 168.05(9) 7_305 . . . ?
Cu1 Cu1 S1 Th1 -73.97(12) 7_315 . . . ?
Th1 Cu1 S1 Th1 94.08(9) 1_545 . . . ?
K1 Cu1 S1 Th1 47.04(4) 3_444 . . . ?
K1 Cu1 S1 Th1 -94.40(6) 5_426 . . . ?
K1 Cu1 S1 Th1 -171.53(6) 5_416 . . . ?
S2 Cu1 S1 K1 -80.14(11) 7_305 . . 5_416 ?
S2 Cu1 S1 K1 157.27(9) 7_315 . . 5_416 ?
S2 Cu1 S1 K1 38.56(5) . . . 5_416 ?
Cu1 Cu1 S1 K1 -20.43(10) 7_305 . . 5_416 ?
Cu1 Cu1 S1 K1 97.56(11) 7_315 . . 5_416 ?
Th1 Cu1 S1 K1 171.53(6) . . . 5_416 ?
Th1 Cu1 S1 K1 -94.40(6) 1_545 . . 5_416 ?
K1 Cu1 S1 K1 -141.44(5) 3_444 . . 5_416 ?
K1 Cu1 S1 K1 77.13(9) 5_426 . . 5_416 ?
S2 Cu1 S1 K1 -157.27(9) 7_305 . . 5_426 ?
S2 Cu1 S1 K1 80.14(11) 7_315 . . 5_426 ?
S2 Cu1 S1 K1 -38.56(5) . . . 5_426 ?
Cu1 Cu1 S1 K1 -97.56(11) 7_305 . . 5_426 ?
Cu1 Cu1 S1 K1 20.43(10) 7_315 . . 5_426 ?
Th1 Cu1 S1 K1 94.40(6) . . . 5_426 ?
Th1 Cu1 S1 K1 -171.53(6) 1_545 . . 5_426 ?
K1 Cu1 S1 K1 141.44(5) 3_444 . . 5_426 ?
K1 Cu1 S1 K1 -77.13(9) 5_416 . . 5_426 ?
S2 Cu1 S1 K1 170.07(16) 7_305 . . . ?
S2 Cu1 S1 K1 47.5(2) 7_315 . . . ?
S2 Cu1 S1 K1 -71.23(17) . . . . ?
Cu1 Cu1 S1 K1 -130.22(15) 7_305 . . . ?
Cu1 Cu1 S1 K1 -12.2(2) 7_315 . . . ?
Th1 Cu1 S1 K1 61.73(15) . . . . ?
Th1 Cu1 S1 K1 155.8(2) 1_545 . . . ?
K1 Cu1 S1 K1 108.77(17) 3_444 . . . ?
K1 Cu1 S1 K1 -32.67(17) 5_426 . . . ?
K1 Cu1 S1 K1 -109.80(19) 5_416 . . . ?
S2 Cu1 S1 K1 -47.5(2) 7_305 . . 1_545 ?
S2 Cu1 S1 K1 -170.07(16) 7_315 . . 1_545 ?
S2 Cu1 S1 K1 71.23(17) . . . 1_545 ?
Cu1 Cu1 S1 K1 12.2(2) 7_305 . . 1_545 ?
Cu1 Cu1 S1 K1 130.22(15) 7_315 . . 1_545 ?
Th1 Cu1 S1 K1 -155.8(2) . . . 1_545 ?
Th1 Cu1 S1 K1 -61.73(15) 1_545 . . 1_545 ?
K1 Cu1 S1 K1 -108.77(17) 3_444 . . 1_545 ?
K1 Cu1 S1 K1 109.80(19) 5_426 . . 1_545 ?
K1 Cu1 S1 K1 32.67(17) 5_416 . . 1_545 ?
S2 Th1 S1 Cu1 11.73(7) 7_315 . . . ?
S2 Th1 S1 Cu1 -168.27(7) 3 . . . ?
S1 Th1 S1 Cu1 -79.34(8) 5_415 . . . ?
S1 Th1 S1 Cu1 100.66(8) 1_565 . . . ?
S1 Th1 S1 Cu1 -79(100) 5_425 . . . ?
Cu1 Th1 S1 Cu1 180.0 5_425 . . . ?
Cu1 Th1 S1 Cu1 -123.62(7) 5_415 . . . ?
Cu1 Th1 S1 Cu1 56.38(7) 1_565 . . . ?
Th1 Th1 S1 Cu1 -79.34(8) 1_545 . . . ?
Th1 Th1 S1 Cu1 100.66(8) 1_565 . . . ?
S2 Th1 S1 Th1 91.07(8) 7_315 . . 1_545 ?
S2 Th1 S1 Th1 -88.93(8) 3 . . 1_545 ?
S1 Th1 S1 Th1 0.0 5_415 . . 1_545 ?
S1 Th1 S1 Th1 180.0 1_565 . . 1_545 ?
S1 Th1 S1 Th1 0(100) 5_425 . . 1_545 ?
Cu1 Th1 S1 Th1 -100.66(8) 5_425 . . 1_545 ?
Cu1 Th1 S1 Th1 79.34(8) . . . 1_545 ?
Cu1 Th1 S1 Th1 -44.28(6) 5_415 . . 1_545 ?
Cu1 Th1 S1 Th1 135.72(6) 1_565 . . 1_545 ?
Th1 Th1 S1 Th1 180.0 1_565 . . 1_545 ?
S2 Th1 S1 K1 -9.7(2) 7_315 . . 5_416 ?
S2 Th1 S1 K1 170.3(2) 3 . . 5_416 ?
S1 Th1 S1 K1 -100.8(2) 5_415 . . 5_416 ?
S1 Th1 S1 K1 79.2(2) 1_565 . . 5_416 ?
S1 Th1 S1 K1 -101(100) 5_425 . . 5_416 ?
Cu1 Th1 S1 K1 158.57(18) 5_425 . . 5_416 ?
Cu1 Th1 S1 K1 -21.43(18) . . . 5_416 ?
Cu1 Th1 S1 K1 -145.1(2) 5_415 . . 5_416 ?
Cu1 Th1 S1 K1 34.9(2) 1_565 . . 5_416 ?
Th1 Th1 S1 K1 -100.8(2) 1_545 . . 5_416 ?
Th1 Th1 S1 K1 79.2(2) 1_565 . . 5_416 ?
S2 Th1 S1 K1 -66.07(9) 7_315 . . 5_426 ?
S2 Th1 S1 K1 113.93(9) 3 . . 5_426 ?
S1 Th1 S1 K1 -157.14(12) 5_415 . . 5_426 ?
S1 Th1 S1 K1 22.86(12) 1_565 . . 5_426 ?
S1 Th1 S1 K1 -157(100) 5_425 . . 5_426 ?
Cu1 Th1 S1 K1 102.20(10) 5_425 . . 5_426 ?
Cu1 Th1 S1 K1 -77.80(10) . . . 5_426 ?
Cu1 Th1 S1 K1 158.57(8) 5_415 . . 5_426 ?
Cu1 Th1 S1 K1 -21.43(8) 1_565 . . 5_426 ?
Th1 Th1 S1 K1 -157.14(12) 1_545 . . 5_426 ?
Th1 Th1 S1 K1 22.86(12) 1_565 . . 5_426 ?
S2 Th1 S1 K1 -134.41(7) 7_315 . . . ?
S2 Th1 S1 K1 45.59(7) 3 . . . ?
S1 Th1 S1 K1 134.53(10) 5_415 . . . ?
S1 Th1 S1 K1 -45.47(10) 1_565 . . . ?
S1 Th1 S1 K1 135(100) 5_425 . . . ?
Cu1 Th1 S1 K1 33.86(9) 5_425 . . . ?
Cu1 Th1 S1 K1 -146.14(9) . . . . ?
Cu1 Th1 S1 K1 90.24(8) 5_415 . . . ?
Cu1 Th1 S1 K1 -89.76(8) 1_565 . . . ?
Th1 Th1 S1 K1 134.53(10) 1_545 . . . ?
Th1 Th1 S1 K1 -45.47(10) 1_565 . . . ?
S2 Th1 S1 K1 170.76(11) 7_315 . . 1_545 ?
S2 Th1 S1 K1 -9.24(11) 3 . . 1_545 ?
S1 Th1 S1 K1 79.69(11) 5_415 . . 1_545 ?
S1 Th1 S1 K1 -100.31(11) 1_565 . . 1_545 ?
S1 Th1 S1 K1 80(100) 5_425 . . 1_545 ?
Cu1 Th1 S1 K1 -20.97(14) 5_425 . . 1_545 ?
Cu1 Th1 S1 K1 159.03(14) . . . 1_545 ?
Cu1 Th1 S1 K1 35.41(10) 5_415 . . 1_545 ?
Cu1 Th1 S1 K1 -144.59(10) 1_565 . . 1_545 ?
Th1 Th1 S1 K1 79.69(11) 1_545 . . 1_545 ?
Th1 Th1 S1 K1 -100.31(11) 1_565 . . 1_545 ?
Cu1 S1 K1 S2 -89.5(6) . . . 5_426 ?
Th1 S1 K1 S2 56.2(6) 1_545 . . 5_426 ?
Th1 S1 K1 S2 -28.1(6) . . . 5_426 ?
K1 S1 K1 S2 172.3(5) 5_416 . . 5_426 ?
K1 S1 K1 S2 -124.0(5) 5_426 . . 5_426 ?
K1 S1 K1 S2 114.0(5) 1_545 . . 5_426 ?
Cu1 S1 K1 S2 164.05(16) . . . 5_416 ?
Th1 S1 K1 S2 -50.25(15) 1_545 . . 5_416 ?
Th1 S1 K1 S2 -134.59(10) . . . 5_416 ?
K1 S1 K1 S2 65.82(10) 5_416 . . 5_416 ?
K1 S1 K1 S2 129.55(13) 5_426 . . 5_416 ?
K1 S1 K1 S2 7.58(12) 1_545 . . 5_416 ?
Cu1 S1 K1 S1 98.2(2) . . . 5_416 ?
Th1 S1 K1 S1 -116.08(12) 1_545 . . 5_416 ?
Th1 S1 K1 S1 159.59(10) . . . 5_416 ?
K1 S1 K1 S1 0.0 5_416 . . 5_416 ?
K1 S1 K1 S1 63.73(9) 5_426 . . 5_416 ?
K1 S1 K1 S1 -58.25(7) 1_545 . . 5_416 ?
Cu1 S1 K1 S1 34.50(18) . . . 5_426 ?
Th1 S1 K1 S1 -179.81(12) 1_545 . . 5_426 ?
Th1 S1 K1 S1 95.86(7) . . . 5_426 ?
K1 S1 K1 S1 -63.73(9) 5_416 . . 5_426 ?
K1 S1 K1 S1 0.0 5_426 . . 5_426 ?
K1 S1 K1 S1 -121.98(7) 1_545 . . 5_426 ?
Cu1 S1 K1 S2 -99.73(18) . . . 3 ?
Th1 S1 K1 S2 45.96(11) 1_545 . . 3 ?
Th1 S1 K1 S2 -38.38(6) . . . 3 ?
K1 S1 K1 S2 162.04(8) 5_416 . . 3 ?
K1 S1 K1 S2 -134.23(8) 5_426 . . 3 ?
K1 S1 K1 S2 103.79(7) 1_545 . . 3 ?
Cu1 S1 K1 S1 -23.5(2) . . . 1_565 ?
Th1 S1 K1 S1 122.17(8) 1_545 . . 1_565 ?
Th1 S1 K1 S1 37.83(8) . . . 1_565 ?
K1 S1 K1 S1 -121.75(7) 5_416 . . 1_565 ?
K1 S1 K1 S1 -58.02(7) 5_426 . . 1_565 ?
K1 S1 K1 S1 180.0 1_545 . . 1_565 ?
Cu1 S1 K1 Cu1 143.74(16) . . . 3_556 ?
Th1 S1 K1 Cu1 -70.6(2) 1_545 . . 3_556 ?
Th1 S1 K1 Cu1 -154.90(15) . . . 3_556 ?
K1 S1 K1 Cu1 45.51(17) 5_416 . . 3_556 ?
K1 S1 K1 Cu1 109.24(19) 5_426 . . 3_556 ?
K1 S1 K1 Cu1 -12.7(2) 1_545 . . 3_556 ?
Cu1 S1 K1 Cu1 58.9(2) . . . 5_426 ?
Th1 S1 K1 Cu1 -155.36(9) 1_545 . . 5_426 ?
Th1 S1 K1 Cu1 120.30(11) . . . 5_426 ?
K1 S1 K1 Cu1 -39.29(12) 5_416 . . 5_426 ?
K1 S1 K1 Cu1 24.44(9) 5_426 . . 5_426 ?
K1 S1 K1 Cu1 -97.53(10) 1_545 . . 5_426 ?
Cu1 S1 K1 Cu1 122.37(16) . . . 5_416 ?
Th1 S1 K1 Cu1 -91.94(13) 1_545 . . 5_416 ?
Th1 S1 K1 Cu1 -176.27(7) . . . 5_416 ?
K1 S1 K1 Cu1 24.14(7) 5_416 . . 5_416 ?
K1 S1 K1 Cu1 87.87(10) 5_426 . . 5_416 ?
K1 S1 K1 Cu1 -34.11(10) 1_545 . . 5_416 ?
Cu1 S1 K1 K1 34.50(18) . . . 5_426 ?
Th1 S1 K1 K1 -179.81(12) 1_545 . . 5_426 ?
Th1 S1 K1 K1 95.86(7) . . . 5_426 ?
K1 S1 K1 K1 -63.73(9) 5_416 . . 5_426 ?
K1 S1 K1 K1 -121.98(7) 1_545 . . 5_426 ?
Cu1 S1 K1 K1 156.5(2) . . . 1_545 ?
Th1 S1 K1 K1 -57.83(8) 1_545 . . 1_545 ?
Th1 S1 K1 K1 -142.17(8) . . . 1_545 ?
K1 S1 K1 K1 58.25(8) 5_416 . . 1_545 ?
K1 S1 K1 K1 121.98(7) 5_426 . . 1_545 ?
S1 Cu1 S2 Cu1 -118.30(6) . . . 7_305 ?
S2 Cu1 S2 Cu1 0.0 7_305 . . 7_305 ?
S2 Cu1 S2 Cu1 123.40(13) 7_315 . . 7_305 ?
Cu1 Cu1 S2 Cu1 123.40(13) 7_315 . . 7_305 ?
Th1 Cu1 S2 Cu1 -177.02(10) . . . 7_305 ?
Th1 Cu1 S2 Cu1 -59.58(11) 1_545 . . 7_305 ?
K1 Cu1 S2 Cu1 61.70(6) 3_444 . . 7_305 ?
K1 Cu1 S2 Cu1 -158.21(9) 5_426 . . 7_305 ?
K1 Cu1 S2 Cu1 -78.38(7) 5_416 . . 7_305 ?
S1 Cu1 S2 Cu1 118.30(6) . . . 7_315 ?
S2 Cu1 S2 Cu1 -123.40(13) 7_305 . . 7_315 ?
S2 Cu1 S2 Cu1 0.0 7_315 . . 7_315 ?
Cu1 Cu1 S2 Cu1 -123.40(13) 7_305 . . 7_315 ?
Th1 Cu1 S2 Cu1 59.58(11) . . . 7_315 ?
Th1 Cu1 S2 Cu1 177.02(10) 1_545 . . 7_315 ?
K1 Cu1 S2 Cu1 -61.70(6) 3_444 . . 7_315 ?
K1 Cu1 S2 Cu1 78.38(7) 5_426 . . 7_315 ?
K1 Cu1 S2 Cu1 158.21(9) 5_416 . . 7_315 ?
S1 Cu1 S2 Th1 180.0 . . . 3_445 ?
S2 Cu1 S2 Th1 -61.70(6) 7_305 . . 3_445 ?
S2 Cu1 S2 Th1 61.70(6) 7_315 . . 3_445 ?
Cu1 Cu1 S2 Th1 -61.70(6) 7_305 . . 3_445 ?
Cu1 Cu1 S2 Th1 61.70(6) 7_315 . . 3_445 ?
Th1 Cu1 S2 Th1 121.28(9) . . . 3_445 ?
Th1 Cu1 S2 Th1 -121.28(9) 1_545 . . 3_445 ?
K1 Cu1 S2 Th1 0.0 3_444 . . 3_445 ?
K1 Cu1 S2 Th1 140.08(5) 5_426 . . 3_445 ?
K1 Cu1 S2 Th1 -140.08(5) 5_416 . . 3_445 ?
S1 Cu1 S2 K1 39.92(5) . . . 5_426 ?
S2 Cu1 S2 K1 158.21(9) 7_305 . . 5_426 ?
S2 Cu1 S2 K1 -78.38(7) 7_315 . . 5_426 ?
Cu1 Cu1 S2 K1 158.21(9) 7_305 . . 5_426 ?
Cu1 Cu1 S2 K1 -78.38(7) 7_315 . . 5_426 ?
Th1 Cu1 S2 K1 -18.80(11) . . . 5_426 ?
Th1 Cu1 S2 K1 98.64(9) 1_545 . . 5_426 ?
K1 Cu1 S2 K1 -140.08(5) 3_444 . . 5_426 ?
K1 Cu1 S2 K1 79.83(10) 5_416 . . 5_426 ?
S1 Cu1 S2 K1 -39.92(5) . . . 5_416 ?
S2 Cu1 S2 K1 78.38(7) 7_305 . . 5_416 ?
S2 Cu1 S2 K1 -158.21(9) 7_315 . . 5_416 ?
Cu1 Cu1 S2 K1 78.38(7) 7_305 . . 5_416 ?
Cu1 Cu1 S2 K1 -158.21(9) 7_315 . . 5_416 ?
Th1 Cu1 S2 K1 -98.64(9) . . . 5_416 ?
Th1 Cu1 S2 K1 18.80(11) 1_545 . . 5_416 ?
K1 Cu1 S2 K1 140.08(5) 3_444 . . 5_416 ?
K1 Cu1 S2 K1 -79.83(10) 5_426 . . 5_416 ?
S1 Cu1 S2 K1 0.0 . . . 3_445 ?
S2 Cu1 S2 K1 118.30(6) 7_305 . . 3_445 ?
S2 Cu1 S2 K1 -118.30(6) 7_315 . . 3_445 ?
Cu1 Cu1 S2 K1 118.30(6) 7_305 . . 3_445 ?
Cu1 Cu1 S2 K1 -118.30(6) 7_315 . . 3_445 ?
Th1 Cu1 S2 K1 -58.72(9) . . . 3_445 ?
Th1 Cu1 S2 K1 58.72(9) 1_545 . . 3_445 ?
K1 Cu1 S2 K1 180.0 3_444 . . 3_445 ?
K1 Cu1 S2 K1 -39.92(5) 5_426 . . 3_445 ?
K1 Cu1 S2 K1 39.92(5) 5_416 . . 3_445 ?
