#------------------------------------------------------------------------------
#$Date: 2020-11-19 01:21:32 +0200 (Thu, 19 Nov 2020) $
#$Revision: 259176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/37/4003709.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_4003709
loop_
_publ_author_name
'Hodges, James M.'
'Xia, Yi'
'Malliakas, Christos D.'
'Slade, Tyler J.'
'Wolverton, Chris'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic
 Properties Using Multiple Anions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03620
_journal_year                    2020
_chemical_formula_moiety         '0.5(Cu16 K6 S8 Te4)'
_chemical_formula_sum            'Cu8 K3 S4 Te2'
_chemical_formula_weight         1009.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_date             2019-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.542(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.117(18)
_cell_length_b                   3.937(4)
_cell_length_c                   9.982(10)
_cell_measurement_reflns_used    476
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      4.32
_cell_volume                     695.0(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4019
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.526
_diffrn_reflns_theta_min         4.183
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.563
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0552 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.8332.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.821
_exptl_crystal_description       plate
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.663
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.383
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                931
_reflns_number_total             1398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03620_si_002.cif
_cod_data_source_block           k3cu8te2s4_2
_cod_original_cell_volume        695.1(12)
_cod_database_code               4003709
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.57704(8) 0.5000 1.01549(14) 0.0218(3) Uani 1 2 d S T P . .
Cu2 Cu 0.51927(8) 0.0000 0.14887(14) 0.0209(3) Uani 1 2 d S T P . .
Cu3 Cu 0.61175(9) 0.5000 0.28490(14) 0.0271(4) Uani 1 2 d S T P . .
Cu4 Cu 0.70417(9) 0.0000 0.43507(18) 0.0316(4) Uani 1 2 d S T P . .
K1 K 0.5000 0.0000 0.5000 0.0255(8) Uani 1 4 d S T P . .
K2 K 0.67080(14) 0.0000 0.7755(3) 0.0254(6) Uani 1 2 d S T P . .
S1 S 0.47141(14) 0.5000 0.2142(2) 0.0140(5) Uani 1 2 d S T P . .
S2 S 0.65674(14) 0.5000 0.5160(2) 0.0146(5) Uani 1 2 d S T P . .
Te1 Te 0.66554(4) 0.0000 1.13500(7) 0.0163(2) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Cu1 Cu1 Cu2 57.45(5) 5_667 5_666 ?
Cu1 Cu1 Cu2 57.45(5) 5_667 5_656 ?
Cu1 Cu1 K2 121.04(7) 5_667 1_565 ?
Cu1 Cu1 K2 121.04(7) 5_667 . ?
Cu2 Cu1 Cu1 64.09(6) 1_556 5_667 ?
Cu2 Cu1 Cu1 64.09(6) 1_566 5_667 ?
Cu2 Cu1 Cu2 121.54(8) 1_566 5_656 ?
Cu2 Cu1 Cu2 85.77(9) 5_656 5_666 ?
Cu2 Cu1 Cu2 62.27(8) 1_566 5_666 ?
Cu2 Cu1 Cu2 93.14(9) 1_566 1_556 ?
Cu2 Cu1 Cu2 121.54(8) 1_556 5_666 ?
Cu2 Cu1 Cu2 62.27(8) 1_556 5_656 ?
Cu2 Cu1 K2 65.45(8) 5_666 1_565 ?
Cu2 Cu1 K2 101.99(7) 1_566 1_565 ?
Cu2 Cu1 K2 107.09(9) 5_666 . ?
Cu2 Cu1 K2 164.74(5) 1_566 . ?
Cu2 Cu1 K2 164.74(5) 1_556 1_565 ?
Cu2 Cu1 K2 65.45(8) 5_656 . ?
Cu2 Cu1 K2 107.09(9) 5_656 1_565 ?
Cu2 Cu1 K2 101.99(7) 1_556 . ?
Cu3 Cu1 Cu1 97.30(8) 1_556 5_667 ?
Cu3 Cu1 Cu2 61.91(6) 1_556 1_556 ?
Cu3 Cu1 Cu2 124.18(6) 1_556 5_666 ?
Cu3 Cu1 Cu2 124.18(6) 1_556 5_656 ?
Cu3 Cu1 Cu2 61.91(6) 1_556 1_566 ?
Cu3 Cu1 K2 127.51(7) 1_556 . ?
Cu3 Cu1 K2 127.51(7) 1_556 1_565 ?
Cu3 Cu1 Te1 63.42(4) 1_556 1_565 ?
Cu3 Cu1 Te1 63.42(4) 1_556 . ?
K2 Cu1 K2 62.83(8) . 1_565 ?
S1 Cu1 Cu1 74.05(9) 5_666 5_667 ?
S1 Cu1 Cu2 51.24(5) 5_666 5_666 ?
S1 Cu1 Cu2 112.97(7) 5_666 1_556 ?
S1 Cu1 Cu2 112.97(7) 5_666 1_566 ?
S1 Cu1 Cu2 51.24(5) 5_666 5_656 ?
S1 Cu1 Cu3 171.35(10) 5_666 1_556 ?
S1 Cu1 K2 59.20(9) 5_666 1_565 ?
S1 Cu1 K2 59.20(8) 5_666 . ?
S1 Cu1 Te1 121.16(6) 5_666 1_565 ?
S1 Cu1 Te1 121.16(6) 5_666 . ?
Te1 Cu1 Cu1 123.50(6) 1_565 5_667 ?
Te1 Cu1 Cu1 123.50(6) . 5_667 ?
Te1 Cu1 Cu2 125.32(8) 1_565 1_556 ?
Te1 Cu1 Cu2 88.92(7) 1_565 5_666 ?
Te1 Cu1 Cu2 172.38(6) . 5_666 ?
Te1 Cu1 Cu2 60.02(7) . 1_556 ?
Te1 Cu1 Cu2 125.32(8) . 1_566 ?
Te1 Cu1 Cu2 88.92(7) . 5_656 ?
Te1 Cu1 Cu2 60.03(7) 1_565 1_566 ?
Te1 Cu1 Cu2 172.38(6) 1_565 5_656 ?
Te1 Cu1 K2 65.63(7) . . ?
Te1 Cu1 K2 65.63(7) 1_565 1_565 ?
Te1 Cu1 K2 111.15(8) . 1_565 ?
Te1 Cu1 K2 111.15(8) 1_565 . ?
Te1 Cu1 Te1 95.81(8) . 1_565 ?
Cu1 Cu2 Cu1 58.46(8) 1_544 5_656 ?
Cu1 Cu2 Cu1 117.73(8) 1_554 5_656 ?
Cu1 Cu2 Cu1 117.73(8) 1_544 5_666 ?
Cu1 Cu2 Cu1 93.14(9) 1_544 1_554 ?
Cu1 Cu2 Cu1 85.77(9) 5_656 5_666 ?
Cu1 Cu2 Cu1 58.46(8) 1_554 5_666 ?
Cu1 Cu2 Cu2 55.79(5) 5_656 5_655 ?
Cu1 Cu2 Cu2 61.94(6) 1_544 5_655 ?
Cu1 Cu2 Cu2 61.94(6) 1_554 5_655 ?
Cu1 Cu2 Cu2 55.79(5) 5_666 5_655 ?
Cu1 Cu2 Cu3 57.52(7) 1_544 1_545 ?
Cu1 Cu2 Cu3 120.29(9) 1_544 . ?
Cu1 Cu2 Cu3 120.29(9) 1_554 1_545 ?
Cu1 Cu2 Cu3 57.52(7) 1_554 . ?
Cu1 Cu2 K1 127.45(5) 1_544 . ?
Cu1 Cu2 K1 112.24(6) 5_656 . ?
Cu1 Cu2 K1 112.24(6) 5_666 . ?
Cu1 Cu2 K1 127.45(5) 1_554 . ?
Cu1 Cu2 K2 68.93(7) 5_666 5_656 ?
Cu1 Cu2 K2 68.93(7) 5_656 5_656 ?
Cu1 Cu2 K2 125.36(5) 1_554 5_656 ?
Cu1 Cu2 K2 125.36(5) 1_544 5_656 ?
Cu2 Cu2 K1 160.98(8) 5_655 . ?
Cu2 Cu2 K2 100.50(8) 5_655 5_656 ?
Cu3 Cu2 Cu1 91.18(7) . 5_666 ?
Cu3 Cu2 Cu1 91.18(7) 1_545 5_656 ?
Cu3 Cu2 Cu1 175.25(6) . 5_656 ?
Cu3 Cu2 Cu1 175.25(6) 1_545 5_666 ?
Cu3 Cu2 Cu2 119.46(6) 1_545 5_655 ?
Cu3 Cu2 Cu2 119.46(6) . 5_655 ?
Cu3 Cu2 Cu3 91.62(9) 1_545 . ?
Cu3 Cu2 K1 72.31(6) . . ?
Cu3 Cu2 K1 72.31(6) 1_545 . ?
Cu3 Cu2 K2 113.33(7) 1_545 5_656 ?
Cu3 Cu2 K2 113.33(7) . 5_656 ?
K1 Cu2 K2 60.48(5) . 5_656 ?
S1 Cu2 Cu1 74.19(9) . 1_554 ?
S1 Cu2 Cu1 121.66(10) . 5_656 ?
S1 Cu2 Cu1 165.84(8) 1_545 1_554 ?
S1 Cu2 Cu1 50.27(8) . 5_666 ?
S1 Cu2 Cu1 74.19(9) 1_545 1_544 ?
S1 Cu2 Cu1 121.66(10) 1_545 5_666 ?
S1 Cu2 Cu1 165.84(8) . 1_544 ?
S1 Cu2 Cu1 50.27(8) 1_545 5_656 ?
S1 Cu2 Cu2 105.58(8) . 5_655 ?
S1 Cu2 Cu2 105.58(8) 1_545 5_655 ?
S1 Cu2 Cu3 58.23(9) 1_545 1_545 ?
S1 Cu2 Cu3 58.24(9) . . ?
S1 Cu2 Cu3 134.43(10) . 1_545 ?
S1 Cu2 Cu3 134.43(10) 1_545 . ?
S1 Cu2 K1 66.52(7) 1_545 . ?
S1 Cu2 K1 66.52(7) . . ?
S1 Cu2 K2 61.01(7) . 5_656 ?
S1 Cu2 K2 61.01(7) 1_545 5_656 ?
S1 Cu2 S1 117.57(14) 1_545 . ?
S1 Cu2 Te1 116.84(7) . 1_554 ?
S1 Cu2 Te1 116.84(7) 1_545 1_554 ?
Te1 Cu2 Cu1 116.84(6) 1_554 5_666 ?
Te1 Cu2 Cu1 116.84(6) 1_554 5_656 ?
Te1 Cu2 Cu1 58.92(5) 1_554 1_544 ?
Te1 Cu2 Cu1 58.92(5) 1_554 1_554 ?
Te1 Cu2 Cu2 88.15(7) 1_554 5_655 ?
Te1 Cu2 Cu3 61.45(6) 1_554 . ?
Te1 Cu2 Cu3 61.45(6) 1_554 1_545 ?
Te1 Cu2 K1 110.87(5) 1_554 . ?
Te1 Cu2 K2 171.34(7) 1_554 5_656 ?
Cu1 Cu3 Cu2 60.58(5) 1_554 . ?
Cu1 Cu3 Cu2 60.58(5) 1_554 1_565 ?
Cu1 Cu3 Cu4 122.07(6) 1_554 . ?
Cu1 Cu3 Cu4 122.07(6) 1_554 1_565 ?
Cu1 Cu3 K1 122.66(6) 1_554 . ?
Cu1 Cu3 K1 122.66(6) 1_554 1_565 ?
Cu1 Cu3 Te1 58.78(5) 1_554 1_564 ?
Cu1 Cu3 Te1 58.78(5) 1_554 1_554 ?
Cu2 Cu3 Cu2 91.62(9) 1_565 . ?
Cu2 Cu3 Cu4 89.45(8) . . ?
Cu2 Cu3 Cu4 177.29(7) 1_565 . ?
Cu2 Cu3 Cu4 177.29(7) . 1_565 ?
Cu2 Cu3 Cu4 89.45(8) 1_565 1_565 ?
Cu2 Cu3 K1 64.26(7) . . ?
Cu2 Cu3 K1 107.92(8) 1_565 . ?
Cu2 Cu3 K1 107.92(8) . 1_565 ?
Cu2 Cu3 K1 64.26(7) 1_565 1_565 ?
Cu2 Cu3 Te1 58.17(7) 1_565 1_564 ?
Cu2 Cu3 Te1 58.17(7) . 1_554 ?
Cu2 Cu3 Te1 119.35(8) . 1_564 ?
Cu2 Cu3 Te1 119.35(8) 1_565 1_554 ?
Cu4 Cu3 Cu4 89.38(9) . 1_565 ?
Cu4 Cu3 K1 113.04(8) 1_565 . ?
Cu4 Cu3 K1 70.34(7) . . ?
Cu4 Cu3 K1 70.34(7) 1_565 1_565 ?
Cu4 Cu3 K1 113.04(8) . 1_565 ?
K1 Cu3 K1 62.33(6) 1_565 . ?
S1 Cu3 Cu1 72.94(8) . 1_554 ?
S1 Cu3 Cu2 51.91(5) . 1_565 ?
S1 Cu3 Cu2 51.91(5) . . ?
S1 Cu3 Cu4 127.42(6) . 1_565 ?
S1 Cu3 Cu4 127.42(6) . . ?
S1 Cu3 K1 61.54(7) . . ?
S1 Cu3 K1 61.54(7) . 1_565 ?
S1 Cu3 Te1 107.71(7) . 1_564 ?
S1 Cu3 Te1 107.71(7) . 1_554 ?
S2 Cu3 Cu1 173.04(11) . 1_554 ?
S2 Cu3 Cu2 123.20(6) . 1_565 ?
S2 Cu3 Cu2 123.20(6) . . ?
S2 Cu3 Cu4 54.25(6) . 1_565 ?
S2 Cu3 Cu4 54.25(6) . . ?
S2 Cu3 K1 62.92(8) . 1_565 ?
S2 Cu3 K1 62.92(8) . . ?
S2 Cu3 S1 114.02(11) . . ?
S2 Cu3 Te1 117.17(7) . 1_564 ?
S2 Cu3 Te1 117.17(7) . 1_554 ?
Te1 Cu3 Cu4 123.27(9) 1_564 . ?
Te1 Cu3 Cu4 63.29(7) 1_564 1_565 ?
Te1 Cu3 Cu4 123.27(9) 1_554 1_565 ?
Te1 Cu3 Cu4 63.29(7) 1_554 . ?
Te1 Cu3 K1 103.27(7) 1_564 1_565 ?
Te1 Cu3 K1 164.55(4) 1_564 . ?
Te1 Cu3 K1 103.27(7) 1_554 . ?
Te1 Cu3 K1 164.55(4) 1_554 1_565 ?
Te1 Cu3 Te1 90.40(9) 1_554 1_564 ?
Cu3 Cu4 Cu3 89.38(9) . 1_545 ?
Cu3 Cu4 K1 67.02(6) . . ?
Cu3 Cu4 K1 67.02(6) 1_545 . ?
Cu3 Cu4 K2 73.08(8) . 7_656 ?
Cu3 Cu4 K2 114.36(9) . 7_646 ?
Cu3 Cu4 K2 114.36(9) 1_545 7_656 ?
Cu3 Cu4 K2 107.69(7) 1_545 . ?
Cu3 Cu4 K2 73.08(8) 1_545 7_646 ?
Cu3 Cu4 K2 107.69(7) . . ?
Cu3 Cu4 Te1 57.94(5) . 1_554 ?
Cu3 Cu4 Te1 57.94(5) 1_545 1_554 ?
Cu4 Cu4 Cu3 88.76(8) 7_646 1_545 ?
Cu4 Cu4 Cu3 176.21(10) 7_646 . ?
Cu4 Cu4 Cu3 88.76(8) 7_656 . ?
Cu4 Cu4 Cu3 176.21(10) 7_656 1_545 ?
Cu4 Cu4 Cu4 92.89(12) 7_656 7_646 ?
Cu4 Cu4 K1 115.17(8) 7_656 . ?
Cu4 Cu4 K1 115.17(8) 7_646 . ?
Cu4 Cu4 K2 61.91(9) 7_646 7_646 ?
Cu4 Cu4 K2 61.91(9) 7_656 7_656 ?
Cu4 Cu4 K2 104.72(10) 7_656 7_646 ?
Cu4 Cu4 K2 76.04(9) 7_646 . ?
Cu4 Cu4 K2 104.72(10) 7_646 7_656 ?
Cu4 Cu4 K2 76.04(9) 7_656 . ?
Cu4 Cu4 Te1 118.31(8) 7_646 1_554 ?
Cu4 Cu4 Te1 118.31(8) 7_656 1_554 ?
K1 Cu4 K2 140.09(5) . 7_656 ?
K1 Cu4 K2 140.09(5) . 7_646 ?
K2 Cu4 K1 58.61(5) . . ?
K2 Cu4 K2 137.95(5) . 7_656 ?
K2 Cu4 K2 137.95(5) . 7_646 ?
K2 Cu4 K2 60.02(7) 7_646 7_656 ?
S2 Cu4 Cu3 125.03(7) 7_656 1_545 ?
S2 Cu4 Cu3 123.38(11) . 1_545 ?
S2 Cu4 Cu3 51.44(8) . . ?
S2 Cu4 Cu3 123.38(11) 1_545 . ?
S2 Cu4 Cu3 125.03(7) 7_656 . ?
S2 Cu4 Cu3 51.44(8) 1_545 1_545 ?
S2 Cu4 Cu4 57.48(9) 1_545 7_646 ?
S2 Cu4 Cu4 57.48(9) . 7_656 ?
S2 Cu4 Cu4 53.96(7) 7_656 7_646 ?
S2 Cu4 Cu4 53.96(7) 7_656 7_656 ?
S2 Cu4 Cu4 132.20(13) . 7_646 ?
S2 Cu4 Cu4 132.20(13) 1_545 7_656 ?
S2 Cu4 K1 60.86(7) . . ?
S2 Cu4 K1 159.47(9) 7_656 . ?
S2 Cu4 K1 60.86(7) 1_545 . ?
S2 Cu4 K2 61.69(7) 1_545 . ?
S2 Cu4 K2 153.46(7) 1_545 7_656 ?
S2 Cu4 K2 100.86(9) 7_656 . ?
S2 Cu4 K2 93.44(8) 1_545 7_646 ?
S2 Cu4 K2 54.74(7) 7_656 7_656 ?
S2 Cu4 K2 93.44(8) . 7_656 ?
S2 Cu4 K2 61.69(7) . . ?
S2 Cu4 K2 153.46(7) . 7_646 ?
S2 Cu4 K2 54.74(7) 7_656 7_646 ?
S2 Cu4 S2 113.09(14) . 1_545 ?
S2 Cu4 S2 111.43(8) . 7_656 ?
S2 Cu4 S2 111.43(8) 1_545 7_656 ?
S2 Cu4 Te1 109.07(8) . 1_554 ?
S2 Cu4 Te1 109.07(8) 1_545 1_554 ?
S2 Cu4 Te1 102.14(8) 7_656 1_554 ?
Te1 Cu4 K1 98.39(6) 1_554 . ?
Te1 Cu4 K2 59.37(6) 1_554 7_646 ?
Te1 Cu4 K2 157.00(8) 1_554 . ?
Te1 Cu4 K2 59.37(6) 1_554 7_656 ?
Cu2 K1 Cu2 180.0 5_656 . ?
Cu2 K1 K2 119.09(7) 5_656 5_656 ?
Cu2 K1 K2 60.91(7) . 5_656 ?
Cu2 K1 K2 60.91(7) 5_656 . ?
Cu2 K1 K2 119.09(7) . . ?
K2 K1 K2 180.0 5_656 . ?
S1 K1 Cu2 141.77(5) 5_666 . ?
S1 K1 Cu2 38.23(5) 5_656 5_656 ?
S1 K1 Cu2 38.23(5) 1_545 . ?
S1 K1 Cu2 141.77(5) . 5_656 ?
S1 K1 Cu2 38.23(5) . . ?
S1 K1 Cu2 141.77(5) 5_656 . ?
S1 K1 Cu2 38.23(5) 5_666 5_656 ?
S1 K1 Cu2 141.77(5) 1_545 5_656 ?
S1 K1 K2 54.74(6) 5_666 . ?
S1 K1 K2 125.26(6) 5_666 5_656 ?
S1 K1 K2 125.26(6) 5_656 5_656 ?
S1 K1 K2 54.74(6) . 5_656 ?
S1 K1 K2 125.26(6) . . ?
S1 K1 K2 54.74(6) 1_545 5_656 ?
S1 K1 K2 125.26(6) 1_545 . ?
S1 K1 K2 54.74(6) 5_656 . ?
S1 K1 S1 180.0 5_666 1_545 ?
S1 K1 S1 109.51(9) 1_545 5_656 ?
S1 K1 S1 70.49(9) 5_666 5_656 ?
S1 K1 S1 70.49(9) 1_545 . ?
S1 K1 S1 109.51(9) 5_666 . ?
S1 K1 S1 180.0 5_656 . ?
S1 K1 S2 108.57(6) 1_545 5_666 ?
S1 K1 S2 69.89(6) 5_666 . ?
S1 K1 S2 69.89(6) 1_545 5_656 ?
S1 K1 S2 110.11(6) 1_545 . ?
S1 K1 S2 108.57(6) 5_666 1_545 ?
S1 K1 S2 110.11(6) 5_666 5_656 ?
S1 K1 S2 69.89(6) 5_656 1_545 ?
S1 K1 S2 108.57(6) 5_656 . ?
S1 K1 S2 71.43(6) 1_545 1_545 ?
S1 K1 S2 110.11(6) 5_656 5_666 ?
S1 K1 S2 110.11(6) . 1_545 ?
S1 K1 S2 71.43(6) 5_666 5_666 ?
S1 K1 S2 71.43(6) 5_656 5_656 ?
S1 K1 S2 69.89(6) . 5_666 ?
S1 K1 S2 108.57(6) . 5_656 ?
S1 K1 S2 71.43(6) . . ?
S2 K1 Cu2 102.08(5) 1_545 5_656 ?
S2 K1 Cu2 77.93(5) 1_545 . ?
S2 K1 Cu2 77.92(5) 5_656 5_656 ?
S2 K1 Cu2 102.07(5) 5_666 . ?
S2 K1 Cu2 77.92(5) . . ?
S2 K1 Cu2 77.92(5) 5_666 5_656 ?
S2 K1 Cu2 102.08(5) . 5_656 ?
S2 K1 Cu2 102.07(5) 5_656 . ?
S2 K1 K2 53.83(6) 5_656 5_656 ?
S2 K1 K2 53.83(6) 5_666 5_656 ?
S2 K1 K2 126.17(6) 5_666 . ?
S2 K1 K2 53.83(6) . . ?
S2 K1 K2 126.17(6) . 5_656 ?
S2 K1 K2 126.17(6) 1_545 5_656 ?
S2 K1 K2 126.17(6) 5_656 . ?
S2 K1 K2 53.83(6) 1_545 . ?
S2 K1 S2 180.0 5_656 . ?
S2 K1 S2 109.96(9) 5_656 1_545 ?
S2 K1 S2 70.04(9) 5_656 5_666 ?
S2 K1 S2 70.04(9) 1_545 . ?
S2 K1 S2 109.96(9) 5_666 . ?
S2 K1 S2 180.0 5_666 1_545 ?
Cu1 K2 Cu1 62.83(8) 1_545 . ?
Cu2 K2 Cu1 45.62(4) 5_656 . ?
Cu2 K2 Cu1 45.62(4) 5_656 1_545 ?
Cu4 K2 Cu1 142.58(5) . 1_545 ?
Cu4 K2 Cu1 142.58(5) . . ?
Cu4 K2 Cu2 123.58(8) . 5_656 ?
Cu4 K2 K1 64.97(8) . . ?
Cu4 K2 Te1 171.98(8) . . ?
K1 K2 Cu1 93.05(9) . 1_545 ?
K1 K2 Cu1 93.05(9) . . ?
K1 K2 Cu2 58.61(8) . 5_656 ?
S1 K2 Cu1 36.72(6) 5_666 . ?
S1 K2 Cu1 80.07(9) 5_666 1_545 ?
S1 K2 Cu1 80.07(9) 5_656 . ?
S1 K2 Cu1 36.72(6) 5_656 1_545 ?
S1 K2 Cu2 38.12(6) 5_656 5_656 ?
S1 K2 Cu2 38.12(6) 5_666 5_656 ?
S1 K2 Cu4 109.11(8) 5_656 . ?
S1 K2 Cu4 109.11(8) 5_666 . ?
S1 K2 K1 58.65(7) 5_666 . ?
S1 K2 K1 58.65(7) 5_656 . ?
S1 K2 S1 74.25(11) 5_656 5_666 ?
S1 K2 Te1 77.13(7) 5_666 . ?
S1 K2 Te1 106.43(8) 5_666 7_657 ?
S1 K2 Te1 163.76(10) 5_666 7_647 ?
S1 K2 Te1 77.13(7) 5_656 . ?
S1 K2 Te1 163.76(10) 5_656 7_657 ?
S1 K2 Te1 106.43(8) 5_656 7_647 ?
S2 K2 Cu1 102.93(8) 1_545 1_545 ?
S2 K2 Cu1 149.45(10) . 1_545 ?
S2 K2 Cu1 102.93(8) . . ?
S2 K2 Cu1 149.45(10) 1_545 . ?
S2 K2 Cu2 104.53(8) 1_545 5_656 ?
S2 K2 Cu2 104.53(8) . 5_656 ?
S2 K2 Cu4 40.19(6) . . ?
S2 K2 Cu4 40.19(6) 1_545 . ?
S2 K2 K1 59.34(7) . . ?
S2 K2 K1 59.34(7) 1_545 . ?
S2 K2 S1 74.41(8) 1_545 5_656 ?
S2 K2 S1 117.99(10) . 5_656 ?
S2 K2 S1 74.41(8) . 5_666 ?
S2 K2 S1 117.99(10) 1_545 5_666 ?
S2 K2 S2 75.40(11) 1_545 . ?
S2 K2 Te1 117.56(9) . 7_647 ?
S2 K2 Te1 77.09(7) 1_545 7_647 ?
S2 K2 Te1 141.74(6) 1_545 . ?
S2 K2 Te1 117.56(9) 1_545 7_657 ?
S2 K2 Te1 141.74(6) . . ?
S2 K2 Te1 77.09(7) . 7_657 ?
Te1 K2 Cu1 42.02(4) . . ?
Te1 K2 Cu1 127.04(9) 7_657 1_545 ?
Te1 K2 Cu1 91.01(7) 7_647 1_545 ?
Te1 K2 Cu1 42.02(4) . 1_545 ?
Te1 K2 Cu1 127.04(9) 7_647 . ?
Te1 K2 Cu1 91.01(7) 7_657 . ?
Te1 K2 Cu2 136.38(7) 7_647 5_656 ?
Te1 K2 Cu2 64.44(5) . 5_656 ?
Te1 K2 Cu2 136.38(7) 7_657 5_656 ?
Te1 K2 Cu4 86.22(7) 7_657 . ?
Te1 K2 Cu4 86.22(7) 7_647 . ?
Te1 K2 K1 136.04(6) 7_657 . ?
Te1 K2 K1 136.04(6) 7_647 . ?
Te1 K2 K1 123.05(9) . . ?
Te1 K2 Te1 87.14(6) 7_657 . ?
Te1 K2 Te1 68.25(9) 7_657 7_647 ?
Te1 K2 Te1 87.14(6) 7_647 . ?
Cu1 S1 Cu2 78.50(8) 5_666 1_565 ?
Cu1 S1 Cu2 78.50(8) 5_666 . ?
Cu1 S1 Cu3 115.71(12) 5_666 . ?
Cu1 S1 K1 143.10(5) 5_666 1_565 ?
Cu1 S1 K1 143.10(5) 5_666 . ?
Cu1 S1 K2 84.08(9) 5_666 5_666 ?
Cu1 S1 K2 84.08(9) 5_666 5_656 ?
Cu2 S1 Cu2 117.57(14) . 1_565 ?
Cu2 S1 Cu3 69.85(7) . . ?
Cu2 S1 Cu3 69.85(7) 1_565 . ?
Cu2 S1 K1 137.08(10) 1_565 . ?
Cu2 S1 K1 75.25(8) . . ?
Cu2 S1 K1 75.24(8) 1_565 1_565 ?
Cu2 S1 K1 137.09(10) . 1_565 ?
Cu2 S1 K2 150.90(10) 1_565 5_656 ?
Cu2 S1 K2 80.87(8) . 5_656 ?
Cu2 S1 K2 80.87(8) 1_565 5_666 ?
Cu2 S1 K2 150.90(10) . 5_666 ?
Cu3 S1 K1 78.61(6) . 1_565 ?
Cu3 S1 K1 78.61(6) . . ?
Cu3 S1 K2 139.21(7) . 5_656 ?
Cu3 S1 K2 139.21(7) . 5_666 ?
K1 S1 K1 70.49(9) 1_565 . ?
K2 S1 K1 107.43(9) 5_656 1_565 ?
K2 S1 K1 66.61(6) 5_656 . ?
K2 S1 K1 66.61(6) 5_666 1_565 ?
K2 S1 K1 107.43(9) 5_666 . ?
K2 S1 K2 74.25(11) 5_656 5_666 ?
Cu3 S2 Cu4 74.32(8) . . ?
Cu3 S2 Cu4 109.12(12) . 7_656 ?
Cu3 S2 Cu4 74.32(8) . 1_565 ?
Cu3 S2 K1 80.91(7) . . ?
Cu3 S2 K1 80.91(7) . 1_565 ?
Cu3 S2 K2 139.88(7) . . ?
Cu3 S2 K2 139.88(7) . 1_565 ?
Cu4 S2 Cu4 68.57(8) . 7_656 ?
Cu4 S2 Cu4 68.57(8) 1_565 7_656 ?
Cu4 S2 Cu4 113.09(14) 1_565 . ?
Cu4 S2 K1 82.21(8) . . ?
Cu4 S2 K1 144.19(5) 7_656 . ?
Cu4 S2 K1 82.21(8) 1_565 1_565 ?
Cu4 S2 K1 145.30(10) 1_565 . ?
Cu4 S2 K1 144.19(5) 7_656 1_565 ?
Cu4 S2 K1 145.30(10) . 1_565 ?
Cu4 S2 K2 144.54(11) 1_565 . ?
Cu4 S2 K2 144.54(11) . 1_565 ?
Cu4 S2 K2 86.65(8) 7_656 1_565 ?
Cu4 S2 K2 78.12(9) . . ?
Cu4 S2 K2 78.12(9) 1_565 1_565 ?
Cu4 S2 K2 86.65(8) 7_656 . ?
K1 S2 K1 70.04(9) . 1_565 ?
K2 S2 K1 66.83(6) . . ?
K2 S2 K1 66.83(6) 1_565 1_565 ?
K2 S2 K1 107.96(9) 1_565 . ?
K2 S2 K1 107.96(9) . 1_565 ?
K2 S2 K2 75.40(11) 1_565 . ?
Cu1 Te1 Cu1 95.81(8) 1_545 . ?
Cu1 Te1 Cu2 61.06(5) 1_545 1_556 ?
Cu1 Te1 Cu2 61.06(5) . 1_556 ?
Cu1 Te1 Cu3 57.81(7) . 1_556 ?
Cu1 Te1 Cu3 121.35(8) 1_545 1_556 ?
Cu1 Te1 Cu3 121.35(8) . 1_546 ?
Cu1 Te1 Cu3 57.81(7) 1_545 1_546 ?
Cu1 Te1 Cu4 116.58(4) . 1_556 ?
Cu1 Te1 Cu4 116.58(4) 1_545 1_556 ?
Cu1 Te1 K2 95.33(8) 1_545 7_647 ?
Cu1 Te1 K2 95.33(8) . 7_657 ?
Cu1 Te1 K2 72.36(5) . . ?
Cu1 Te1 K2 72.36(5) 1_545 . ?
Cu1 Te1 K2 157.74(5) . 7_647 ?
Cu1 Te1 K2 157.74(5) 1_545 7_657 ?
Cu2 Te1 Cu3 60.38(4) 1_556 1_546 ?
Cu2 Te1 Cu3 60.38(4) 1_556 1_556 ?
Cu2 Te1 Cu4 88.08(6) 1_556 1_556 ?
Cu2 Te1 K2 140.91(5) 1_556 7_647 ?
Cu2 Te1 K2 106.91(6) 1_556 . ?
Cu2 Te1 K2 140.91(5) 1_556 7_657 ?
Cu3 Te1 Cu3 90.40(8) 1_556 1_546 ?
Cu3 Te1 Cu4 58.77(5) 1_546 1_556 ?
Cu3 Te1 Cu4 58.77(5) 1_556 1_556 ?
Cu3 Te1 K2 129.57(6) 1_556 7_647 ?
Cu3 Te1 K2 80.85(7) 1_556 7_657 ?
Cu3 Te1 K2 80.85(7) 1_546 7_647 ?
Cu3 Te1 K2 128.62(5) 1_546 . ?
Cu3 Te1 K2 128.62(5) 1_556 . ?
Cu3 Te1 K2 129.57(6) 1_546 7_657 ?
Cu4 Te1 K2 74.82(5) 1_556 7_647 ?
Cu4 Te1 K2 165.02(6) 1_556 . ?
Cu4 Te1 K2 74.82(5) 1_556 7_657 ?
K2 Te1 K2 68.25(9) 7_657 7_647 ?
K2 Te1 K2 92.86(6) 7_647 . ?
K2 Te1 K2 92.86(6) 7_657 . ?
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
Cu1 Cu1 2.741(4) 5_667 ?
Cu1 Cu2 2.893(2) 5_656 ?
Cu1 Cu2 2.711(2) 1_556 ?
Cu1 Cu2 2.711(2) 1_566 ?
Cu1 Cu2 2.893(2) 5_666 ?
Cu1 Cu3 2.625(3) 1_556 ?
Cu1 K2 3.777(3) . ?
Cu1 K2 3.777(3) 1_565 ?
Cu1 S1 2.270(3) 5_666 ?
Cu1 Te1 2.6531(19) 1_565 ?
Cu1 Te1 2.6531(19) . ?
Cu2 Cu1 2.893(2) 5_666 ?
Cu2 Cu1 2.711(2) 1_554 ?
Cu2 Cu1 2.893(2) 5_656 ?
Cu2 Cu1 2.711(2) 1_544 ?
Cu2 Cu2 2.902(4) 5_655 ?
Cu2 Cu3 2.746(2) 1_545 ?
Cu2 Cu3 2.746(2) . ?
Cu2 K1 3.597(4) . ?
Cu2 K2 3.682(4) 5_656 ?
Cu2 S1 2.302(2) . ?
Cu2 S1 2.302(2) 1_545 ?
Cu2 Te1 2.684(3) 1_554 ?
Cu3 Cu1 2.626(3) 1_554 ?
Cu3 Cu2 2.746(2) 1_565 ?
Cu3 Cu4 2.799(2) . ?
Cu3 Cu4 2.799(2) 1_565 ?
Cu3 K1 3.804(3) . ?
Cu3 K1 3.804(3) 1_565 ?
Cu3 S1 2.487(4) . ?
Cu3 S2 2.273(4) . ?
Cu3 Te1 2.774(2) 1_564 ?
Cu3 Te1 2.774(2) 1_554 ?
Cu4 Cu3 2.799(2) 1_545 ?
Cu4 Cu4 2.716(3) 7_656 ?
Cu4 Cu4 2.716(3) 7_646 ?
Cu4 K1 3.891(4) . ?
Cu4 K2 3.578(5) . ?
Cu4 K2 3.936(4) 7_656 ?
Cu4 K2 3.936(4) 7_646 ?
Cu4 S2 2.461(4) 7_656 ?
Cu4 S2 2.360(2) 1_545 ?
Cu4 S2 2.360(2) . ?
Cu4 Te1 2.924(3) 1_554 ?
K1 Cu2 3.597(4) 5_656 ?
K1 K2 3.666(4) . ?
K1 K2 3.666(4) 5_656 ?
K1 S1 3.412(3) 1_545 ?
K1 S1 3.412(3) 5_656 ?
K1 S1 3.412(3) . ?
K1 S1 3.412(3) 5_666 ?
K1 S2 3.431(3) . ?
K1 S2 3.430(3) 5_666 ?
K1 S2 3.430(3) 5_656 ?
K1 S2 3.430(3) 1_545 ?
K2 Cu1 3.777(3) 1_545 ?
K2 Cu2 3.682(4) 5_656 ?
K2 S1 3.262(4) 5_666 ?
K2 S1 3.262(4) 5_656 ?
K2 S2 3.219(4) . ?
K2 S2 3.219(4) 1_545 ?
K2 Te1 3.509(3) 7_657 ?
K2 Te1 3.610(4) . ?
K2 Te1 3.509(3) 7_647 ?
S1 Cu1 2.270(3) 5_666 ?
S1 Cu2 2.302(2) 1_565 ?
S1 K1 3.412(3) 1_565 ?
S1 K2 3.262(4) 5_666 ?
S1 K2 3.262(4) 5_656 ?
S2 Cu4 2.360(2) 1_565 ?
S2 Cu4 2.461(4) 7_656 ?
S2 K1 3.431(3) 1_565 ?
S2 K2 3.219(4) 1_565 ?
Te1 Cu1 2.6531(19) 1_545 ?
Te1 Cu2 2.684(3) 1_556 ?
Te1 Cu3 2.774(2) 1_546 ?
Te1 Cu3 2.774(2) 1_556 ?
Te1 Cu4 2.924(3) 1_556 ?
Te1 K2 3.509(3) 7_657 ?
Te1 K2 3.509(3) 7_647 ?
