# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_cx2777b
_database_code_depnum_ccdc_archive 'CCDC 2245995'
loop_
_audit_author_name
_audit_author_address
'Charlotte L. Stern'
;Integrated Molecular Structure Education and Research Center, Northwestern University
United States of America
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu2 Te0.643, Cu6 Ge1 S4 Te1, 0.015(S24)'
_chemical_formula_sum            'Cu8 Ge S4.36 Te1.64'
_chemical_formula_weight         930.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CuSTeGe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'x, -y+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'-x, y+1/2, -z+1/2'
'z, -y+1/2, -x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'-x+1/2, y, -z+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'-x+1/2, y+1/2, -z'
'z+1/2, -y+1/2, -x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   10.09100(10)
_cell_length_b                   10.09100(10)
_cell_length_c                   10.09100(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1027.55(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4644
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      78.0590
_cell_measurement_theta_min      7.5290
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    64.779
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1677
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0283
1 1 1 0.0173
0 1 -1 0.0204
0 -1 1 0.0224
1 0 0 0.0010
-1 0 0 0.0155

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -1.0000 -1.0000 -0.0398 0.1016 0.2410
1.0000 1.0000 1.0000 0.0398 -0.1016 -0.2410
-0.0000 1.0000 -1.0000 -0.0818 0.1789 -0.0889
0.0000 -1.0000 1.0000 0.0818 -0.1789 0.0889
1.0000 -0.0000 -0.0000 -0.1005 -0.0846 -0.0777
-1.0000 0.0000 0.0000 0.1005 0.0846 0.0777

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.058
_diffrn_reflns_theta_min         7.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  68.00   0.50    0.05    --   47.55  37.00  60.00   52
  2  ω     26.00  56.00   0.50    0.05    --   47.55  77.00  90.00   60
  3  ω     36.00  62.00   0.50    0.05    --   56.00  73.00  83.59   52
  4  ω     37.00  78.00   0.50    0.05    --   47.55  45.00 145.00   82
  5  ω     34.00  78.00   0.50    0.05    --   56.00  75.00 161.85   88
  6  ω     92.00 118.00   0.50    0.05    --   60.00  73.00 -14.48   52
  7  ω     40.00  66.00   0.50    0.05    --   60.00  73.00 -91.29   52
  8  ω     39.00  67.00   0.50    0.05    --   60.00  73.00 -14.48   56
  9  ω     42.00  69.00   0.50    0.05    --   60.00  69.00  44.21   54
 10  ω    118.00 144.00   0.50    0.05    --  110.25  45.00 145.00   52
 11  ω     64.00 105.00   0.50    0.05    --  110.25 -94.00  90.00   82
 12  ω     43.00 111.00   0.50    0.05    --  110.25-125.00 120.00  136
 13  ω     20.00  93.00   0.50    0.05    --   47.55-125.00 -60.00  146
 14  ω     45.00  98.00   0.50    0.05    --  110.25 -94.00-180.00  106
 15  ω     65.00  91.00   0.50    0.05    --  110.25 -94.00-150.00   52
 16  ω     73.00 103.00   0.50    0.05    --  110.25 -94.00 -60.00   60
 17  ω     38.00  64.00   0.50    0.05    --  110.25 -94.00 -60.00   52
 18  ω    -16.00  18.00   0.50    0.05    --   47.55 -45.00  -5.00   68
 19  ω     43.00  90.00   0.50    0.05    --  110.25 -77.00-150.00   94
 20  ω     21.00  49.00   0.50    0.05    --   47.55 -45.00  -5.00   56
 21  ω     39.00  68.00   0.50    0.05    --  110.25 -61.00 120.00   58
 22  ω     -8.00  17.00   0.50    0.05    --   24.00  98.00 127.36   50
 23  ω   -126.00 -91.00   0.50    0.05    -- -104.00 144.00-103.86   70
 24  ω    -99.00 -59.00   0.50    0.05    -- -104.00 125.00   0.00   80
 25  ω    -56.00 -29.00   0.50    0.05    --  -47.55 -77.00   0.00   54
 26  ω    -78.00 -46.00   0.50    0.05    --  -47.55 -45.00  -5.00   64
 27  ω    -73.00 -35.00   0.50    0.05    --  -47.55 -77.00 -60.00   76
 28  ω    -69.00 -43.00   0.50    0.05    --  -47.55 -42.00 -73.30   52
 29  ω    -98.00 -72.00   0.50    0.05    --  -47.55 -77.00-150.00   52
 30  ω    -57.00 -26.00   0.50    0.05    --  -47.55 -77.00-150.00   62
 31  ω   -107.00 -80.00   0.50    0.05    -- -104.00 -79.00 -95.65   54
 32  ω   -144.00 -81.00   0.50    0.05    -- -104.00 -77.00 -90.00  126
 33  ω   -175.00-128.00   0.50    0.05    -- -104.00 -79.00 -95.65   94
 34  ω   -145.00-119.00   0.50    0.05    --  -92.00 -76.00 -30.27   52
 35  ω   -104.00 -69.00   0.50    0.05    --  -92.00 -76.00 -30.27   70
 36  ω    -93.00 -63.00   0.50    0.05    --  -84.00 -75.00-141.09   60
 37  ω    -88.00 -63.00   0.50    0.05    --  -84.00 -75.00 -86.79   50
 38  ω   -114.00 -82.00   0.50    0.05    -- -104.00 -77.00  30.00   64
 39  ω   -126.00 -82.00   0.50    0.05    -- -104.00 -75.00  43.49   88
 40  ω   -101.00 -69.00   0.50    0.05    --  -92.00 -77.00  96.77   64
 41  ω   -108.00 -83.00   0.50    0.05    -- -104.00 -73.00  78.95   50
 42  ω   -164.00-122.00   0.50    0.05    --  -92.00 -77.00  96.77   84
 43  ω   -175.00-134.00   0.50    0.05    -- -104.00 -75.00  43.49   82
 44  ω   -171.00-127.00   0.50    0.05    -- -104.00 -73.00  78.95   88
 45  ω    -94.00 -63.00   0.50    0.05    --  -84.00 -73.00  -2.49   62
 46  ω   -165.00 -84.00   0.50    0.05    -- -104.00 -71.00-153.30  162
 47  ω   -175.00-149.00   0.50    0.05    -- -104.00 -72.00-123.42   52
 48  ω    -95.00 -69.00   0.50    0.05    --  -88.00 -68.00 -22.75   52
 49  ω   -174.00 -86.00   0.50    0.05    -- -104.00 -72.00 -11.91  176
 50  ω   -150.00 -85.00   0.50    0.05    -- -104.00 -71.00  16.50  130
 51  ω    -99.00 -73.00   0.50    0.05    --  -92.00 -68.00  13.94   52
 52  ω   -133.00 -87.00   0.50    0.05    --  -96.00 -67.00 -79.71   92
 53  ω    -81.00 -54.00   0.50    0.05    --  -72.00 -68.00  50.84   54
 54  ω    -97.00 -70.00   0.50    0.05    --  -88.00 -67.00  66.00   54
 55  ω    -80.00 -54.00   0.50    0.05    --  -72.00 -69.00 128.59   52
 56  ω    -89.00 -62.00   0.50    0.05    --  -80.00 -66.00 111.69   54
 57  ω   -112.00 -74.00   0.50    0.05    --  -92.00 -67.00 110.67   76
 58  ω   -140.00 -74.00   0.50    0.05    --  -92.00 -65.00 167.78  132
 59  ω   -174.00 -87.00   0.50    0.05    -- -104.00 -70.00 155.67  174
 60  ω   -158.00-117.00   0.50    0.05    --  -92.00 -67.00 110.67   82
 61  ω   -152.00-126.00   0.50    0.05    --  -88.00 -67.00  66.00   52
 62  ω   -121.00 -76.00   0.50    0.05    --  -92.00 -64.00 152.94   90
 63  ω    -95.00 -59.00   0.50    0.05    --  -76.00 -65.00 -83.71   72
 64  ω    -93.00 -67.00   0.50    0.05    --  -84.00 -65.00-127.66   52
 65  ω   -130.00 -90.00   0.50    0.05    -- -104.00 -65.00-119.07   80
 66  ω   -145.00-120.00   0.50    0.05    -- -104.00 -61.00-150.00   50
 67  ω   -165.00-133.00   0.50    0.05    -- -104.00 -65.00-119.07   64
 68  ω   -135.00-108.00   0.50    0.05    --  -84.00 -60.00 -58.43   54
 69  ω    -96.00 -70.00   0.50    0.05    --  -84.00 -60.00 -58.43   52
 70  ω   -111.00 -78.00   0.50    0.05    --  -92.00 -58.00  39.04   66
 71  ω    -94.00 -63.00   0.50    0.05    --  -76.00 -58.00  73.20   62
 72  ω    -83.00 -56.00   0.50    0.05    --  -72.00 -63.00  88.63   54
 73  ω   -125.00 -98.00   0.50    0.05    --  -92.00 -57.00  79.84   54
 74  ω    -94.00 -69.00   0.50    0.05    --  -84.00 -58.00 137.62   50
 75  ω   -107.00 -66.00   0.50    0.05    --  -80.00 -59.00 177.13   82
 76  ω    -90.00 -64.00   0.50    0.05    --  -80.00 -59.00 155.33   52
 77  ω   -165.00-132.00   0.50    0.05    -- -104.00 -45.00  -5.00   66
 78  ω   -122.00 -82.00   0.50    0.05    --  -96.00 -48.00 -55.99   80
 79  ω    -66.00 -41.00   0.50    0.05    --  -52.00 -43.00  58.77   50
 80  ω    -30.00  17.00   0.50    0.05    --  -47.55  45.00 145.00   94
 81  ω    -68.00 -32.00   0.50    0.05    -- -104.00  61.00 120.00   72
 82  ω    -69.00 -34.00   0.50    0.05    -- -104.00  61.00   0.00   70
 83  ω    -65.00 -31.00   0.50    0.05    -- -104.00  61.00 -30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1005344000
_diffrn_orient_matrix_UB_12      0.0292433000
_diffrn_orient_matrix_UB_13      0.1110861000
_diffrn_orient_matrix_UB_21      -0.0846060000
_diffrn_orient_matrix_UB_22      0.0809587000
_diffrn_orient_matrix_UB_23      -0.0979316000
_diffrn_orient_matrix_UB_31      -0.0777416000
_diffrn_orient_matrix_UB_32      -0.1260623000
_diffrn_orient_matrix_UB_33      -0.0371516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                141
_reflns_number_total             142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details 
;
 Flack x determined using 58 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         142
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.166
_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)+(0.0514P)²+46.3688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          
'Cu2 and Cu3 were restrained esd (0.01) that their Uij components approximate to isotropic.'
_olex2_refinement_description    
;
1. Shared sites
{Te1, S1}
2. Uiso/Uaniso restraints and constraints
Uanis(Cu3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Te1) = Uanis(S1)
3. Others
 Sof(S1)=0.04167*(1-FVAR(2))
 Sof(Te1)=0.04167*FVAR(2)
 Fixed Sof: Cu1(0.225) Cu2(0.025) Cu3(0.08333)
 Fixed U12: Te2(0) Ge1(0)
 Fixed U13: Te2(0) Ge1(0)
 Fixed U23: Te2(0) Ge1(0)
 Fixed X: Te2(0.5) Ge1(0.75)
 Fixed Y: Te2(0.5) Ge1(0.25)
 Fixed Z: Te2(0.5) Ge1(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.750000 0.250000 0.750000 0.039(2) Uani 0.64(3) 24 d S T P . 1
Te2 Te 0.500000 0.500000 0.500000 0.0192(9) Uani 1 24 d S T P . .
Ge1 Ge 0.750000 0.250000 0.250000 0.0078(12) Uani 1 24 d S T P . .
Cu1 Cu 0.5635(7) 0.2512(7) 0.5635(7) 0.0328(17) Uani 0.45 2 d S T P . .
Cu2 Cu 0.500000 0.259(3) 0.500000 0.016(6) Uani 0.1 4 d S TU P . .
Cu3 Cu 0.630(4) 0.276(4) 0.558(3) 0.066(9) Uani 0.0833 1 d . U P . .
S2 S 0.6240(3) 0.1240(3) 0.3760(3) 0.0090(11) Uani 1 6 d S T P . .
S1 S 0.750000 0.250000 0.750000 0.039(2) Uani 0.36(3) 24 d S T P . 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Cu3 2.30(3) . ?
Te1 Cu3 2.30(3) 92_545 ?
Te1 Cu3 2.30(3) 57_656 ?
Te1 Cu3 2.30(3) 55_665 ?
Te1 Cu3 2.30(3) 84_545 ?
Te1 Cu3 2.30(3) 24 ?
Te1 Cu3 2.30(3) 71_656 ?
Te1 Cu3 2.30(3) 46_545 ?
Te1 Cu3 2.30(3) 66_566 ?
Te1 Cu3 2.30(3) 35_545 ?
Te1 Cu3 2.30(3) 64_665 ?
Te1 Cu3 2.30(3) 50_566 ?
Te2 Cu1 2.669(9) 5_656 ?
Te2 Cu1 2.669(9) 6_566 ?
Te2 Cu1 2.669(9) 9_656 ?
Te2 Cu1 2.669(9) 7_665 ?
Te2 Cu1 2.669(9) 4_656 ?
Te2 Cu1 2.669(9) 2_566 ?
Te2 Cu2 2.43(3) 4_656 ?
Te2 Cu2 2.43(3) 2_566 ?
Te2 Cu2 2.43(3) 7_665 ?
Te2 Cu2 2.43(3) 5_656 ?
Te2 Cu2 2.43(3) 3_665 ?
Te2 Cu2 2.43(3) . ?
Ge1 S2 2.202(5) . ?
Ge1 S2 2.202(5) 28_645 ?
Ge1 S2 2.202(5) 75_655 ?
Ge1 S2 2.202(5) 50_565 ?
Cu1 Cu1 1.81(2) 9_656 ?
Cu1 Cu2 0.910(11) . ?
Cu1 Cu3 2.02(5) 19_665 ?
Cu1 Cu3 2.47(4) 92_545 ?
Cu1 Cu3 2.47(4) 35_545 ?
Cu1 Cu3 2.02(5) 14_566 ?
Cu1 Cu3 2.31(4) 23_656 ?
Cu1 Cu3 2.31(4) 9_656 ?
Cu1 Cu3 0.71(4) 24 ?
Cu1 Cu3 0.71(4) . ?
Cu1 S2 2.367(5) . ?
Cu1 S2 2.367(5) 76_546 ?
Cu2 Cu3 1.44(4) 24 ?
Cu2 Cu3 2.59(5) 14_566 ?
Cu2 Cu3 1.44(4) 23_656 ?
Cu2 Cu3 1.44(4) 9_656 ?
Cu2 Cu3 2.59(5) 19_665 ?
Cu2 Cu3 2.59(5) 16_665 ?
Cu2 Cu3 1.44(4) . ?
Cu2 S2 2.234(18) 76_546 ?
Cu2 S2 2.234(18) . ?
Cu3 Cu3 2.38(7) 21_566 ?
Cu3 Cu3 2.06(6) 14_566 ?
Cu3 Cu3 2.08(7) 92_545 ?
Cu3 Cu3 1.02(8) 24 ?
Cu3 Cu3 2.06(6) 13_665 ?
Cu3 Cu3 1.35(9) 19_665 ?
Cu3 S1 2.30(3) . ?

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
Cu3 Te1 Cu3 151(2) . 71_656 ?
Cu3 Te1 Cu3 114.1(9) 50_566 46_545 ?
Cu3 Te1 Cu3 151(2) 57_656 24 ?
Cu3 Te1 Cu3 167(2) 55_665 46_545 ?
Cu3 Te1 Cu3 62.1(18) 50_566 64_665 ?
Cu3 Te1 Cu3 118.7(4) 55_665 92_545 ?
Cu3 Te1 Cu3 85(2) . 46_545 ?
Cu3 Te1 Cu3 85(2) 92_545 35_545 ?
Cu3 Te1 Cu3 53.3(15) 57_656 64_665 ?
Cu3 Te1 Cu3 151(2) 50_566 84_545 ?
Cu3 Te1 Cu3 167(2) 71_656 24 ?
Cu3 Te1 Cu3 135.2(13) 57_656 92_545 ?
Cu3 Te1 Cu3 118.7(4) 50_566 24 ?
Cu3 Te1 Cu3 114.1(9) 57_656 35_545 ?
Cu3 Te1 Cu3 135.2(13) 66_566 46_545 ?
Cu3 Te1 Cu3 114.1(9) . 66_566 ?
Cu3 Te1 Cu3 53.3(15) 66_566 64_665 ?
Cu3 Te1 Cu3 106.2(10) 71_656 84_545 ?
Cu3 Te1 Cu3 26(2) 55_665 64_665 ?
Cu3 Te1 Cu3 135.2(13) 55_665 84_545 ?
Cu3 Te1 Cu3 26(2) . 24 ?
Cu3 Te1 Cu3 53.8(18) . 92_545 ?
Cu3 Te1 Cu3 106.2(10) 66_566 24 ?
Cu3 Te1 Cu3 62.1(18) 71_656 66_566 ?
Cu3 Te1 Cu3 114.1(9) 55_665 24 ?
Cu3 Te1 Cu3 73.1(17) 46_545 92_545 ?
Cu3 Te1 Cu3 135.2(13) 64_665 24 ?
Cu3 Te1 Cu3 135.2(13) 71_656 35_545 ?
Cu3 Te1 Cu3 118.7(4) 71_656 46_545 ?
Cu3 Te1 Cu3 53.8(18) 24 35_545 ?
Cu3 Te1 Cu3 106.2(10) 57_656 46_545 ?
Cu3 Te1 Cu3 167(2) . 57_656 ?
Cu3 Te1 Cu3 151(2) 64_665 46_545 ?
Cu3 Te1 Cu3 73.1(17) 24 46_545 ?
Cu3 Te1 Cu3 34(2) 66_566 55_665 ?
Cu3 Te1 Cu3 73.1(17) . 84_545 ?
Cu3 Te1 Cu3 167(2) 66_566 84_545 ?
Cu3 Te1 Cu3 118.7(4) 57_656 84_545 ?
Cu3 Te1 Cu3 62.1(18) 57_656 55_665 ?
Cu3 Te1 Cu3 26(2) 71_656 57_656 ?
Cu3 Te1 Cu3 114.1(9) 64_665 84_545 ?
Cu3 Te1 Cu3 85(2) 24 84_545 ?
Cu3 Te1 Cu3 135.2(13) . 50_566 ?
Cu3 Te1 Cu3 53.8(18) 46_545 84_545 ?
Cu3 Te1 Cu3 114.1(9) 71_656 92_545 ?
Cu3 Te1 Cu3 151(2) 66_566 92_545 ?
Cu3 Te1 Cu3 53.3(15) 71_656 50_566 ?
Cu3 Te1 Cu3 53.3(15) 66_566 57_656 ?
Cu3 Te1 Cu3 167(2) 50_566 92_545 ?
Cu3 Te1 Cu3 106.2(10) 64_665 92_545 ?
Cu3 Te1 Cu3 26(2) 66_566 50_566 ?
Cu3 Te1 Cu3 73.1(17) 24 92_545 ?
Cu3 Te1 Cu3 26(2) 84_545 92_545 ?
Cu3 Te1 Cu3 73.1(17) . 35_545 ?
Cu3 Te1 Cu3 34(2) 57_656 50_566 ?
Cu3 Te1 Cu3 106.2(10) . 55_665 ?
Cu3 Te1 Cu3 151(2) 55_665 35_545 ?
Cu3 Te1 Cu3 106.2(10) 50_566 35_545 ?
Cu3 Te1 Cu3 53.3(15) 55_665 50_566 ?
Cu3 Te1 Cu3 167(2) 64_665 35_545 ?
Cu3 Te1 Cu3 26(2) 46_545 35_545 ?
Cu3 Te1 Cu3 73.1(17) 84_545 35_545 ?
Cu3 Te1 Cu3 118.7(4) . 64_665 ?
Cu3 Te1 Cu3 53.3(15) 71_656 55_665 ?
Cu3 Te1 Cu3 34(2) 71_656 64_665 ?
Cu3 Te1 Cu3 118.7(4) 66_566 35_545 ?
Cu1 Te2 Cu1 59.4(3) 2_566 9_656 ?
Cu1 Te2 Cu1 152.2(3) 2_566 4_656 ?
Cu1 Te2 Cu1 93.30(6) 7_665 4_656 ?
Cu1 Te2 Cu1 93.30(6) 7_665 6_566 ?
Cu1 Te2 Cu1 113.20(16) 9_656 4_656 ?
Cu1 Te2 Cu1 152.2(3) 7_665 5_656 ?
Cu1 Te2 Cu1 59.4(3) 2_566 7_665 ?
Cu1 Te2 Cu1 152.2(3) 9_656 6_566 ?
Cu1 Te2 Cu1 59.4(3) 4_656 6_566 ?
Cu1 Te2 Cu1 93.30(6) 2_566 5_656 ?
Cu1 Te2 Cu1 59.4(3) 9_656 7_665 ?
Cu1 Te2 Cu1 113.20(16) 9_656 5_656 ?
Cu1 Te2 Cu1 113.20(16) 2_566 6_566 ?
Cu1 Te2 Cu1 113.20(16) 4_656 5_656 ?
Cu1 Te2 Cu1 93.30(6) 6_566 5_656 ?
Cu2 Te2 Cu1 19.84(19) 3_665 6_566 ?
Cu2 Te2 Cu1 103.89(13) 2_566 6_566 ?
Cu2 Te2 Cu1 76.11(13) 7_665 4_656 ?
Cu2 Te2 Cu1 19.84(19) 7_665 7_665 ?
Cu2 Te2 Cu1 160.16(19) 4_656 2_566 ?
Cu2 Te2 Cu1 160.16(19) 7_665 5_656 ?
Cu2 Te2 Cu1 76.11(13) 7_665 2_566 ?
Cu2 Te2 Cu1 103.89(13) 3_665 7_665 ?
Cu2 Te2 Cu1 103.89(13) 5_656 2_566 ?
Cu2 Te2 Cu1 103.89(13) 5_656 9_656 ?
Cu2 Te2 Cu1 76.11(13) 3_665 5_656 ?
Cu2 Te2 Cu1 76.11(13) 2_566 7_665 ?
Cu2 Te2 Cu1 103.89(13) . 5_656 ?
Cu2 Te2 Cu1 76.11(13) 2_566 5_656 ?
Cu2 Te2 Cu1 76.11(13) . 7_665 ?
Cu2 Te2 Cu1 103.89(13) 4_656 7_665 ?
Cu2 Te2 Cu1 19.84(19) 4_656 4_656 ?
Cu2 Te2 Cu1 103.89(13) . 4_656 ?
Cu2 Te2 Cu1 160.2(2) 5_656 7_665 ?
Cu2 Te2 Cu1 19.84(19) 2_566 2_566 ?
Cu2 Te2 Cu1 103.89(13) 4_656 5_656 ?
Cu2 Te2 Cu1 76.11(13) . 2_566 ?
Cu2 Te2 Cu1 160.16(19) . 6_566 ?
Cu2 Te2 Cu1 76.11(13) 7_665 9_656 ?
Cu2 Te2 Cu1 160.16(19) 3_665 9_656 ?
Cu2 Te2 Cu1 76.11(13) 7_665 6_566 ?
Cu2 Te2 Cu1 103.89(13) 4_656 9_656 ?
Cu2 Te2 Cu1 103.89(13) 5_656 6_566 ?
Cu2 Te2 Cu1 19.84(19) . 9_656 ?
Cu2 Te2 Cu1 76.11(13) 4_656 6_566 ?
Cu2 Te2 Cu1 76.11(13) 2_566 9_656 ?
Cu2 Te2 Cu1 103.89(13) 5_656 4_656 ?
Cu2 Te2 Cu1 160.16(19) 2_566 4_656 ?
Cu2 Te2 Cu1 76.11(13) 3_665 4_656 ?
Cu2 Te2 Cu1 19.84(19) 5_656 5_656 ?
Cu2 Te2 Cu1 103.89(13) 3_665 2_566 ?
Cu2 Te2 Cu2 90.000(4) 4_656 3_665 ?
Cu2 Te2 Cu2 180.0 7_665 5_656 ?
Cu2 Te2 Cu2 90.000(2) 4_656 . ?
Cu2 Te2 Cu2 90.000(1) 3_665 2_566 ?
Cu2 Te2 Cu2 90.0 5_656 2_566 ?
Cu2 Te2 Cu2 90.0 5_656 . ?
Cu2 Te2 Cu2 90.000(4) 7_665 2_566 ?
Cu2 Te2 Cu2 180.0 3_665 . ?
Cu2 Te2 Cu2 90.000(3) 5_656 3_665 ?
Cu2 Te2 Cu2 90.000(3) 7_665 . ?
Cu2 Te2 Cu2 90.000(6) 5_656 4_656 ?
Cu2 Te2 Cu2 90.0 7_665 3_665 ?
Cu2 Te2 Cu2 90.000(5) 2_566 . ?
Cu2 Te2 Cu2 180.0 4_656 2_566 ?
Cu2 Te2 Cu2 90.0 7_665 4_656 ?
S2 Ge1 S2 109.5 . 28_645 ?
S2 Ge1 S2 109.5 75_655 50_565 ?
S2 Ge1 S2 109.5 . 75_655 ?
S2 Ge1 S2 109.5 . 50_565 ?
S2 Ge1 S2 109.5 75_655 28_645 ?
S2 Ge1 S2 109.5 28_645 50_565 ?
Cu1 Cu1 Cu3 14.2(10) 9_656 9_656 ?
Cu1 Cu1 Cu3 123.2(11) 9_656 14_566 ?
Cu1 Cu1 Cu3 14.2(10) 9_656 23_656 ?
Cu1 Cu1 Cu3 123.2(11) 9_656 19_665 ?
Cu1 Cu1 Cu3 126.7(8) 9_656 92_545 ?
Cu1 Cu1 Cu3 126.7(8) 9_656 35_545 ?
Cu1 Cu1 S2 67.5(2) 9_656 . ?
Cu1 Cu1 S2 67.5(2) 9_656 76_546 ?
Cu2 Cu1 Cu1 5(2) . 9_656 ?
Cu2 Cu1 Cu3 12.8(10) . 23_656 ?
Cu2 Cu1 Cu3 12.8(10) . 9_656 ?
Cu2 Cu1 Cu3 119.6(19) . 14_566 ?
Cu2 Cu1 Cu3 119.6(19) . 19_665 ?
Cu2 Cu1 Cu3 129.7(14) . 35_545 ?
Cu2 Cu1 Cu3 129.7(14) . 92_545 ?
Cu2 Cu1 S2 70.5(12) . 76_546 ?
Cu2 Cu1 S2 70.5(12) . . ?
Cu3 Cu1 Cu1 127(3) 24 9_656 ?
Cu3 Cu1 Cu1 127(3) . 9_656 ?
Cu3 Cu1 Cu2 125(3) . . ?
Cu3 Cu1 Cu2 125(3) 24 . ?
Cu3 Cu1 Cu3 135(3) . 9_656 ?
Cu3 Cu1 Cu3 110(2) 14_566 9_656 ?
Cu3 Cu1 Cu3 119.5(15) 9_656 35_545 ?
Cu3 Cu1 Cu3 72(2) 19_665 14_566 ?
Cu3 Cu1 Cu3 16(2) . 19_665 ?
Cu3 Cu1 Cu3 78(2) 92_545 35_545 ?
Cu3 Cu1 Cu3 110(2) 19_665 23_656 ?
Cu3 Cu1 Cu3 50(3) 24 35_545 ?
Cu3 Cu1 Cu3 50(3) . 92_545 ?
Cu3 Cu1 Cu3 16(2) 24 14_566 ?
Cu3 Cu1 Cu3 66.3(17) 19_665 92_545 ?
Cu3 Cu1 Cu3 113(4) . 23_656 ?
Cu3 Cu1 Cu3 126.7(18) 14_566 23_656 ?
Cu3 Cu1 Cu3 109.8(18) 19_665 35_545 ?
Cu3 Cu1 Cu3 105(4) . 35_545 ?
Cu3 Cu1 Cu3 140.4(13) 23_656 35_545 ?
Cu3 Cu1 Cu3 135(3) 24 23_656 ?
Cu3 Cu1 Cu3 105(4) 24 92_545 ?
Cu3 Cu1 Cu3 66.3(17) 14_566 35_545 ?
Cu3 Cu1 Cu3 83(4) 24 19_665 ?
Cu3 Cu1 Cu3 83(4) . 14_566 ?
Cu3 Cu1 Cu3 119.5(15) 23_656 92_545 ?
Cu3 Cu1 Cu3 25.6(19) 23_656 9_656 ?
Cu3 Cu1 Cu3 140.4(13) 9_656 92_545 ?
Cu3 Cu1 Cu3 109.8(18) 14_566 92_545 ?
Cu3 Cu1 Cu3 126.7(18) 19_665 9_656 ?
Cu3 Cu1 Cu3 92(6) 24 . ?
Cu3 Cu1 Cu3 113(4) 24 9_656 ?
Cu3 Cu1 S2 61.4(9) 9_656 76_546 ?
Cu3 Cu1 S2 83(3) . . ?
Cu3 Cu1 S2 163(4) 24 . ?
Cu3 Cu1 S2 95.3(10) 19_665 . ?
Cu3 Cu1 S2 95.3(10) 14_566 76_546 ?
Cu3 Cu1 S2 163(4) . 76_546 ?
Cu3 Cu1 S2 166.4(12) 14_566 . ?
Cu3 Cu1 S2 83(3) 24 76_546 ?
Cu3 Cu1 S2 81.5(10) 23_656 76_546 ?
Cu3 Cu1 S2 61.4(9) 23_656 . ?
Cu3 Cu1 S2 166.4(12) 19_665 76_546 ?
Cu3 Cu1 S2 81.5(10) 9_656 . ?
S2 Cu1 Cu3 59.2(7) . 92_545 ?
S2 Cu1 Cu3 115.5(11) 76_546 92_545 ?
S2 Cu1 Cu3 115.5(11) . 35_545 ?
S2 Cu1 Cu3 59.2(7) 76_546 35_545 ?
S2 Cu1 S2 96.8(3) 76_546 . ?
Te2 Cu2 Cu3 64.4(11) . 19_665 ?
Te2 Cu2 Cu3 64.4(11) . 16_665 ?
Te2 Cu2 Cu3 64.4(11) . 14_566 ?
Cu1 Cu2 Te2 95(2) 9_656 . ?
Cu1 Cu2 Te2 95(2) . . ?
Cu1 Cu2 Cu1 170(4) . 9_656 ?
Cu1 Cu2 Cu3 159.1(15) . 9_656 ?
Cu1 Cu2 Cu3 144.3(17) 9_656 14_566 ?
Cu1 Cu2 Cu3 23.9(17) 9_656 23_656 ?
Cu1 Cu2 Cu3 144.3(17) 9_656 19_665 ?
Cu1 Cu2 Cu3 42.7(13) 9_656 16_665 ?
Cu1 Cu2 Cu3 159.1(15) . 23_656 ?
Cu1 Cu2 Cu3 144.3(17) . 16_665 ?
Cu1 Cu2 Cu3 159.1(15) 9_656 24 ?
Cu1 Cu2 Cu3 159.1(15) 9_656 . ?
Cu1 Cu2 Cu3 42.7(13) . 19_665 ?
Cu1 Cu2 Cu3 23.9(17) . . ?
Cu1 Cu2 Cu3 23.9(17) 9_656 9_656 ?
Cu1 Cu2 Cu3 42.7(13) . 14_566 ?
Cu1 Cu2 Cu3 23.9(17) . 24 ?
Cu1 Cu2 S2 86.9(13) 9_656 76_546 ?
Cu1 Cu2 S2 86.9(13) . . ?
Cu1 Cu2 S2 86.9(13) 9_656 . ?
Cu1 Cu2 S2 86.9(13) . 76_546 ?
Cu3 Cu2 Te2 83(2) 24 . ?
Cu3 Cu2 Te2 83(2) 9_656 . ?
Cu3 Cu2 Te2 83(2) 23_656 . ?
Cu3 Cu2 Te2 83(2) . . ?
Cu3 Cu2 Cu3 167(4) 9_656 . ?
Cu3 Cu2 Cu3 53(2) . 14_566 ?
Cu3 Cu2 Cu3 54.5(15) 14_566 19_665 ?
Cu3 Cu2 Cu3 42(3) 23_656 9_656 ?
Cu3 Cu2 Cu3 136(3) 23_656 . ?
Cu3 Cu2 Cu3 167(4) 24 23_656 ?
Cu3 Cu2 Cu3 136(3) 24 9_656 ?
Cu3 Cu2 Cu3 53(2) 9_656 16_665 ?
Cu3 Cu2 Cu3 146(3) 24 16_665 ?
Cu3 Cu2 Cu3 129(2) 14_566 16_665 ?
Cu3 Cu2 Cu3 21.1(18) 23_656 16_665 ?
Cu3 Cu2 Cu3 121(2) . 16_665 ?
Cu3 Cu2 Cu3 53(2) 24 19_665 ?
Cu3 Cu2 Cu3 21.1(18) . 19_665 ?
Cu3 Cu2 Cu3 146(3) 9_656 19_665 ?
Cu3 Cu2 Cu3 21.1(18) 24 14_566 ?
Cu3 Cu2 Cu3 146(3) 23_656 14_566 ?
Cu3 Cu2 Cu3 101.9(17) 19_665 16_665 ?
Cu3 Cu2 Cu3 121(2) 9_656 14_566 ?
Cu3 Cu2 Cu3 42(3) 24 . ?
Cu3 Cu2 Cu3 121(2) 23_656 19_665 ?
Cu3 Cu2 S2 110.6(19) 9_656 . ?
Cu3 Cu2 S2 110.6(19) 24 . ?
Cu3 Cu2 S2 77.8(15) 23_656 . ?
Cu3 Cu2 S2 77.8(15) 9_656 76_546 ?
Cu3 Cu2 S2 77.8(15) . . ?
Cu3 Cu2 S2 110.6(19) 23_656 76_546 ?
Cu3 Cu2 S2 77.8(16) 24 76_546 ?
Cu3 Cu2 S2 110.6(19) . 76_546 ?
S2 Cu2 Te2 127.6(6) 76_546 . ?
S2 Cu2 Te2 127.6(6) . . ?
S2 Cu2 Cu3 84.3(8) 76_546 14_566 ?
S2 Cu2 Cu3 128.8(8) 76_546 19_665 ?
S2 Cu2 Cu3 84.3(8) . 16_665 ?
S2 Cu2 Cu3 128.8(8) 76_546 16_665 ?
S2 Cu2 Cu3 128.8(8) . 14_566 ?
S2 Cu2 Cu3 84.3(8) . 19_665 ?
S2 Cu2 S2 104.8(13) 76_546 . ?
Te1 Cu3 Cu1 151(2) . 9_656 ?
Te1 Cu3 Cu3 58.9(9) . 21_566 ?
Cu1 Cu3 Te1 113(4) . . ?
Cu1 Cu3 Te1 75.7(13) 13_665 . ?
Cu1 Cu3 Cu1 39(2) . 9_656 ?
Cu1 Cu3 Cu1 127(2) 13_665 9_656 ?
Cu1 Cu3 Cu1 146(4) . 13_665 ?
Cu1 Cu3 Cu2 31(2) . . ?
Cu1 Cu3 Cu3 133(4) . 13_665 ?
Cu1 Cu3 Cu3 20.1(16) 13_665 13_665 ?
Cu1 Cu3 Cu3 98.5(11) 13_665 92_545 ?
Cu1 Cu3 Cu3 54.0(11) 13_665 21_566 ?
Cu1 Cu3 Cu3 77(4) . 14_566 ?
Cu1 Cu3 Cu3 101(3) . 21_566 ?
Cu1 Cu3 Cu3 79.3(16) 13_665 14_566 ?
Cu1 Cu3 Cu3 116.7(9) 9_656 21_566 ?
Cu1 Cu3 Cu3 115(3) . 92_545 ?
Cu1 Cu3 Cu3 155(3) . 19_665 ?
Cu1 Cu3 Cu3 44(3) . 24 ?
Cu1 Cu3 S1 113(4) . . ?
Cu1 Cu3 S1 75.7(13) 13_665 . ?
Cu2 Cu3 Te1 144(3) . . ?
Cu2 Cu3 Cu1 130(3) . 13_665 ?
Cu2 Cu3 Cu1 8.1(6) . 9_656 ?
Cu2 Cu3 Cu3 124(2) . 92_545 ?
Cu2 Cu3 Cu3 111.6(17) . 21_566 ?
Cu2 Cu3 Cu3 131(2) . 13_665 ?
Cu2 Cu3 Cu3 94(3) . 14_566 ?
Cu2 Cu3 S1 144(3) . . ?
Cu3 Cu3 Te1 77.2(10) 24 . ?
Cu3 Cu3 Te1 72.9(12) 19_665 . ?
Cu3 Cu3 Te1 63.4(8) 13_665 . ?
Cu3 Cu3 Te1 63.4(8) 14_566 . ?
Cu3 Cu3 Te1 63.1(9) 92_545 . ?
Cu3 Cu3 Cu1 8.6(11) 19_665 13_665 ?
Cu3 Cu3 Cu1 131.5(9) 13_665 9_656 ?
Cu3 Cu3 Cu1 77.2(9) 24 9_656 ?
Cu3 Cu3 Cu1 132.1(11) 19_665 9_656 ?
Cu3 Cu3 Cu1 113.6(11) 24 13_665 ?
Cu3 Cu3 Cu1 121.3(10) 92_545 9_656 ?
Cu3 Cu3 Cu1 101(2) 14_566 9_656 ?
Cu3 Cu3 Cu2 136(2) 19_665 . ?
Cu3 Cu3 Cu2 69.2(15) 24 . ?
Cu3 Cu3 Cu3 35(2) 13_665 21_566 ?
Cu3 Cu3 Cu3 125.14(12) 14_566 92_545 ?
Cu3 Cu3 Cu3 25(2) 19_665 13_665 ?
Cu3 Cu3 Cu3 120.002(6) 24 92_545 ?
Cu3 Cu3 Cu3 104.4(12) 13_665 92_545 ?
Cu3 Cu3 Cu3 120.001(7) 92_545 21_566 ?
Cu3 Cu3 Cu3 60.000(3) 19_665 21_566 ?
Cu3 Cu3 Cu3 85(2) 19_665 14_566 ?
Cu3 Cu3 Cu3 90.001(11) 19_665 92_545 ?
Cu3 Cu3 Cu3 35(2) 24 14_566 ?
Cu3 Cu3 Cu3 25(2) 14_566 21_566 ?
Cu3 Cu3 Cu3 60.000(7) 24 21_566 ?
Cu3 Cu3 Cu3 120.000(15) 24 19_665 ?
Cu3 Cu3 Cu3 95(2) 24 13_665 ?
Cu3 Cu3 Cu3 60.000(7) 13_665 14_566 ?
Cu3 Cu3 S1 77.2(10) 24 . ?
Cu3 Cu3 S1 63.4(8) 14_566 . ?
Cu3 Cu3 S1 63.4(8) 13_665 . ?
Cu3 Cu3 S1 63.1(9) 92_545 . ?
Cu3 Cu3 S1 72.9(12) 19_665 . ?
S1 Cu3 Cu3 58.9(9) . 21_566 ?
Ge1 S2 Cu1 107.32(17) . 38 ?
Ge1 S2 Cu1 107.32(17) . 84_545 ?
Ge1 S2 Cu1 107.32(17) . 9_656 ?
Ge1 S2 Cu1 107.32(17) . . ?
Ge1 S2 Cu1 107.32(17) . 29_645 ?
Ge1 S2 Cu1 107.32(17) . 74_556 ?
Ge1 S2 Cu2 107.1(6) . . ?
Ge1 S2 Cu2 107.1(6) . 29_645 ?
Ge1 S2 Cu2 107.1(6) . 74_556 ?
Ge1 S2 Cu3 93.5(11) . 92_545 ?
Ge1 S2 Cu3 93.5(11) . 45 ?
Cu1 S2 Cu1 45.0(5) 84_545 74_556 ?
Cu1 S2 Cu1 143.2(3) . 38 ?
Cu1 S2 Cu1 111.53(15) 38 84_545 ?
Cu1 S2 Cu1 111.53(15) 38 9_656 ?
Cu1 S2 Cu1 143.2(3) 74_556 9_656 ?
Cu1 S2 Cu1 111.53(15) 29_645 74_556 ?
Cu1 S2 Cu1 68.9(5) . 84_545 ?
Cu1 S2 Cu1 111.53(15) . 29_645 ?
Cu1 S2 Cu1 68.9(5) 38 74_556 ?
Cu1 S2 Cu1 45.0(5) . 9_656 ?
Cu1 S2 Cu1 111.53(15) . 74_556 ?
Cu1 S2 Cu1 111.53(15) 84_545 9_656 ?
Cu1 S2 Cu1 45.0(5) 38 29_645 ?
Cu1 S2 Cu1 143.2(3) 29_645 84_545 ?
Cu1 S2 Cu1 68.9(5) 29_645 9_656 ?
Cu1 S2 Cu3 62.5(8) . 92_545 ?
Cu1 S2 Cu3 58.2(9) 74_556 92_545 ?
Cu1 S2 Cu3 17.2(10) 84_545 92_545 ?
Cu1 S2 Cu3 58.2(9) 29_645 45 ?
Cu1 S2 Cu3 159.1(12) 29_645 92_545 ?
Cu1 S2 Cu3 159.1(12) . 45 ?
Cu1 S2 Cu3 126.9(10) 38 92_545 ?
Cu1 S2 Cu3 17.2(10) 38 45 ?
Cu1 S2 Cu3 62.5(8) 74_556 45 ?
Cu1 S2 Cu3 107.5(10) 9_656 92_545 ?
Cu1 S2 Cu3 107.5(10) 84_545 45 ?
Cu1 S2 Cu3 126.9(10) 9_656 45 ?
Cu2 S2 Cu1 90.8(3) 74_556 . ?
Cu2 S2 Cu1 22.6(3) . . ?
Cu2 S2 Cu1 90.8(3) . 84_545 ?
Cu2 S2 Cu1 22.6(3) 29_645 38 ?
Cu2 S2 Cu1 22.6(3) 29_645 29_645 ?
Cu2 S2 Cu1 130.3(5) . 74_556 ?
Cu2 S2 Cu1 130.3(5) 29_645 . ?
Cu2 S2 Cu1 130.3(5) . 38 ?
Cu2 S2 Cu1 130.3(5) 74_556 9_656 ?
Cu2 S2 Cu1 22.6(3) 74_556 74_556 ?
Cu2 S2 Cu1 22.6(3) 74_556 84_545 ?
Cu2 S2 Cu1 22.6(3) . 9_656 ?
Cu2 S2 Cu1 130.3(5) 29_645 84_545 ?
Cu2 S2 Cu1 130.3(5) 74_556 29_645 ?
Cu2 S2 Cu1 90.8(3) 29_645 9_656 ?
Cu2 S2 Cu1 90.8(3) 29_645 74_556 ?
Cu2 S2 Cu1 90.8(3) 74_556 38 ?
Cu2 S2 Cu1 90.8(3) . 29_645 ?
Cu2 S2 Cu2 111.7(6) . 74_556 ?
Cu2 S2 Cu2 111.7(6) . 29_645 ?
Cu2 S2 Cu2 111.7(6) 29_645 74_556 ?
Cu2 S2 Cu3 147.2(11) 29_645 92_545 ?
Cu2 S2 Cu3 85.1(8) . 92_545 ?
Cu2 S2 Cu3 36.1(9) 29_645 45 ?
Cu2 S2 Cu3 85.1(8) 74_556 45 ?
Cu2 S2 Cu3 147.2(11) . 45 ?
Cu2 S2 Cu3 36.1(9) 74_556 92_545 ?
Cu3 S2 Cu3 119.6(2) 92_545 45 ?
Cu3 S1 Cu3 62.1(18) 50_566 64_665 ?
Cu3 S1 Cu3 34(2) 71_656 64_665 ?
Cu3 S1 Cu3 26(2) 66_566 50_566 ?
Cu3 S1 Cu3 26(2) . 24 ?
Cu3 S1 Cu3 135.2(13) . 50_566 ?
Cu3 S1 Cu3 167(2) 71_656 24 ?
Cu3 S1 Cu3 53.3(15) 55_665 50_566 ?
Cu3 S1 Cu3 106.2(10) 66_566 24 ?
Cu3 S1 Cu3 53.3(15) 57_656 64_665 ?
Cu3 S1 Cu3 151(2) 57_656 24 ?
Cu3 S1 Cu3 53.3(15) 71_656 50_566 ?
Cu3 S1 Cu3 114.1(9) 55_665 24 ?
Cu3 S1 Cu3 34(2) 57_656 50_566 ?
Cu3 S1 Cu3 118.7(4) 50_566 24 ?
Cu3 S1 Cu3 118.7(4) . 64_665 ?
Cu3 S1 Cu3 135.2(13) 64_665 24 ?
Cu3 S1 Cu3 53.3(15) 66_566 64_665 ?
Cu3 S1 Cu3 114.1(9) 57_656 35_545 ?
Cu3 S1 Cu3 26(2) 55_665 64_665 ?
Cu3 S1 Cu3 106.2(10) 50_566 35_545 ?
Cu3 S1 Cu3 114.1(9) . 66_566 ?
Cu3 S1 Cu3 53.8(18) 24 35_545 ?
Cu3 S1 Cu3 62.1(18) 71_656 66_566 ?
Cu3 S1 Cu3 73.1(17) 84_545 35_545 ?
Cu3 S1 Cu3 167(2) . 57_656 ?
Cu3 S1 Cu3 26(2) 71_656 57_656 ?
Cu3 S1 Cu3 106.2(10) . 55_665 ?
Cu3 S1 Cu3 73.1(17) 46_545 92_545 ?
Cu3 S1 Cu3 135.2(13) 66_566 46_545 ?
Cu3 S1 Cu3 106.2(10) 57_656 46_545 ?
Cu3 S1 Cu3 53.3(15) 71_656 55_665 ?
Cu3 S1 Cu3 73.1(17) . 35_545 ?
Cu3 S1 Cu3 151(2) 64_665 46_545 ?
Cu3 S1 Cu3 73.1(17) 24 46_545 ?
Cu3 S1 Cu3 34(2) 66_566 55_665 ?
Cu3 S1 Cu3 85(2) . 46_545 ?
Cu3 S1 Cu3 167(2) 66_566 84_545 ?
Cu3 S1 Cu3 118.7(4) 57_656 84_545 ?
Cu3 S1 Cu3 62.1(18) 57_656 55_665 ?
Cu3 S1 Cu3 151(2) . 71_656 ?
Cu3 S1 Cu3 118.7(4) 66_566 35_545 ?
Cu3 S1 Cu3 151(2) 50_566 84_545 ?
Cu3 S1 Cu3 167(2) 55_665 46_545 ?
Cu3 S1 Cu3 114.1(9) 50_566 46_545 ?
Cu3 S1 Cu3 135.2(13) 57_656 92_545 ?
Cu3 S1 Cu3 167(2) 50_566 92_545 ?
Cu3 S1 Cu3 151(2) 55_665 35_545 ?
Cu3 S1 Cu3 85(2) 24 84_545 ?
Cu3 S1 Cu3 135.2(13) 55_665 84_545 ?
Cu3 S1 Cu3 114.1(9) 64_665 84_545 ?
Cu3 S1 Cu3 167(2) 64_665 35_545 ?
Cu3 S1 Cu3 53.8(18) . 92_545 ?
Cu3 S1 Cu3 135.2(13) 71_656 35_545 ?
Cu3 S1 Cu3 118.7(4) 71_656 46_545 ?
Cu3 S1 Cu3 26(2) 46_545 35_545 ?
Cu3 S1 Cu3 151(2) 66_566 92_545 ?
Cu3 S1 Cu3 73.1(17) . 84_545 ?
Cu3 S1 Cu3 106.2(10) 71_656 84_545 ?
Cu3 S1 Cu3 85(2) 92_545 35_545 ?
Cu3 S1 Cu3 118.7(4) 55_665 92_545 ?
Cu3 S1 Cu3 53.8(18) 46_545 84_545 ?
Cu3 S1 Cu3 114.1(9) 71_656 92_545 ?
Cu3 S1 Cu3 53.3(15) 66_566 57_656 ?
Cu3 S1 Cu3 106.2(10) 64_665 92_545 ?
Cu3 S1 Cu3 73.1(17) 24 92_545 ?
Cu3 S1 Cu3 26(2) 84_545 92_545 ?

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
Te2 Cu2 Cu3 Te1 110(4) . . . . ?
Te2 Cu2 Cu3 Cu1 119(4) . . . . ?
Te2 Cu2 Cu3 Cu1 -87(10) . . . 9_656 ?
Te2 Cu2 Cu3 Cu1 -16(2) . . . 13_665 ?
Te2 Cu2 Cu3 Cu3 62.6(15) . . . 14_566 ?
Te2 Cu2 Cu3 Cu3 -24.7(14) . . . 19_665 ?
Te2 Cu2 Cu3 Cu3 44.0(7) . . . 21_566 ?
Te2 Cu2 Cu3 Cu3 10(4) . . . 13_665 ?
Te2 Cu2 Cu3 Cu3 87.5(8) . . . 24 ?
Te2 Cu2 Cu3 Cu3 -159.6(13) . . . 92_545 ?
Te2 Cu2 Cu3 S1 110(4) . . . . ?
Cu1 Cu1 Cu2 Te2 180.00(4) 9_656 . . . ?
Cu1 Cu1 Cu2 Cu3 95(10) 9_656 . . 9_656 ?
Cu1 Cu1 Cu2 Cu3 -128(4) 9_656 . . 16_665 ?
Cu1 Cu1 Cu2 Cu3 -95(10) 9_656 . . 23_656 ?
Cu1 Cu1 Cu2 Cu3 137.5(15) 9_656 . . 14_566 ?
Cu1 Cu1 Cu2 Cu3 119(4) 9_656 . . 24 ?
Cu1 Cu1 Cu2 Cu3 -137.5(15) 9_656 . . 19_665 ?
Cu1 Cu1 Cu2 Cu3 -119(4) 9_656 . . . ?
Cu1 Cu1 Cu2 S2 52.5(6) 9_656 . . 76_546 ?
Cu1 Cu1 Cu2 S2 -52.5(6) 9_656 . . . ?
Cu1 Cu1 Cu3 Te1 -179.71(19) 9_656 . . . ?
Cu1 Cu1 Cu3 Cu1 82(7) 9_656 . . 13_665 ?
Cu1 Cu1 Cu3 Cu2 6(2) 9_656 . . . ?
Cu1 Cu1 Cu3 Cu3 127(3) 9_656 . . 14_566 ?
Cu1 Cu1 Cu3 Cu3 141(6) 9_656 . . 24 ?
Cu1 Cu1 Cu3 Cu3 -110(3) 9_656 . . 92_545 ?
Cu1 Cu1 Cu3 Cu3 120(2) 9_656 . . 21_566 ?
Cu1 Cu1 Cu3 Cu3 82(7) 9_656 . . 19_665 ?
Cu1 Cu1 Cu3 Cu3 106(4) 9_656 . . 13_665 ?
Cu1 Cu1 Cu3 S1 -179.71(19) 9_656 . . . ?
Cu1 Cu2 Cu3 Te1 -8(4) . . . . ?
Cu1 Cu2 Cu3 Te1 -163(7) 9_656 . . . ?
Cu1 Cu2 Cu3 Cu1 70(11) 9_656 . . 13_665 ?
Cu1 Cu2 Cu3 Cu1 -154(11) 9_656 . . . ?
Cu1 Cu2 Cu3 Cu1 -135(5) . . . 13_665 ?
Cu1 Cu2 Cu3 Cu1 154(11) . . . 9_656 ?
Cu1 Cu2 Cu3 Cu3 62(11) 9_656 . . 19_665 ?
Cu1 Cu2 Cu3 Cu3 -75(4) . . . 21_566 ?
Cu1 Cu2 Cu3 Cu3 174(11) 9_656 . . 24 ?
Cu1 Cu2 Cu3 Cu3 97(10) 9_656 . . 13_665 ?
Cu1 Cu2 Cu3 Cu3 -109(5) . . . 13_665 ?
Cu1 Cu2 Cu3 Cu3 82(4) . . . 92_545 ?
Cu1 Cu2 Cu3 Cu3 -56(4) . . . 14_566 ?
Cu1 Cu2 Cu3 Cu3 -73(10) 9_656 . . 92_545 ?
Cu1 Cu2 Cu3 Cu3 -31(4) . . . 24 ?
Cu1 Cu2 Cu3 Cu3 -143(5) . . . 19_665 ?
Cu1 Cu2 Cu3 Cu3 149(10) 9_656 . . 14_566 ?
Cu1 Cu2 Cu3 Cu3 131(9) 9_656 . . 21_566 ?
Cu1 Cu2 Cu3 S1 -8(4) . . . . ?
Cu1 Cu2 Cu3 S1 -163(7) 9_656 . . . ?
Cu2 Cu1 Cu3 Te1 175(2) . . . . ?
Cu2 Cu1 Cu3 Cu1 76(7) . . . 13_665 ?
Cu2 Cu1 Cu3 Cu1 -6(2) . . . 9_656 ?
Cu2 Cu1 Cu3 Cu3 136(6) . . . 24 ?
Cu2 Cu1 Cu3 Cu3 76(7) . . . 19_665 ?
Cu2 Cu1 Cu3 Cu3 114(3) . . . 21_566 ?
Cu2 Cu1 Cu3 Cu3 -116(3) . . . 92_545 ?
Cu2 Cu1 Cu3 Cu3 100(4) . . . 13_665 ?
Cu2 Cu1 Cu3 Cu3 122(3) . . . 14_566 ?
Cu2 Cu1 Cu3 S1 175(2) . . . . ?
Cu3 Cu1 Cu2 Te2 42.5(14) 14_566 . . . ?
Cu3 Cu1 Cu2 Te2 -85(10) 23_656 . . . ?
Cu3 Cu1 Cu2 Te2 85(10) 9_656 . . . ?
Cu3 Cu1 Cu2 Te2 -61(4) . . . . ?
Cu3 Cu1 Cu2 Te2 125(2) 35_545 . . . ?
Cu3 Cu1 Cu2 Te2 61(4) 24 . . . ?
Cu3 Cu1 Cu2 Te2 -42.5(14) 19_665 . . . ?
Cu3 Cu1 Cu2 Te2 -125(2) 92_545 . . . ?
Cu3 Cu1 Cu2 Cu1 -95(10) 9_656 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 137.5(14) 19_665 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 -137.5(14) 14_566 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 -119(4) 24 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 -55(2) 35_545 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 55(2) 92_545 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 95(10) 23_656 . . 9_656 ?
Cu3 Cu1 Cu2 Cu1 119(4) . . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 83(2) 35_545 . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 -146(11) . . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 94(4) 14_566 . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 169(20) 9_656 . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 -85(3) 19_665 . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 9(4) 19_665 . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 146(11) 9_656 . . . ?
Cu3 Cu1 Cu2 Cu3 136(13) 9_656 . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 174(5) 92_545 . . 24 ?
Cu3 Cu1 Cu2 Cu3 -40(11) 92_545 . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 18(3) 19_665 . . . ?
Cu3 Cu1 Cu2 Cu3 168(3) 35_545 . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 64(4) 35_545 . . 24 ?
Cu3 Cu1 Cu2 Cu3 42(10) 9_656 . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 104(5) 14_566 . . . ?
Cu3 Cu1 Cu2 Cu3 -169(20) 23_656 . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 146(11) 24 . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 -18(3) . . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 -24(10) 23_656 . . . ?
Cu3 Cu1 Cu2 Cu3 127(10) 9_656 . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 -150(9) 35_545 . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 -9(5) . . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 85(3) 14_566 . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 -83(2) 92_545 . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 177(2) 35_545 . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 -122(8) . . . 24 ?
Cu3 Cu1 Cu2 Cu3 -24(10) 24 . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 150(9) 92_545 . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 18(3) 24 . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 -174(5) 35_545 . . . ?
Cu3 Cu1 Cu2 Cu3 -104(5) . . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 -73(5) 92_545 . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 -42(10) 14_566 . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 42(10) 19_665 . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 -127(10) 23_656 . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 -104(5) 19_665 . . 24 ?
Cu3 Cu1 Cu2 Cu3 -168(3) 92_545 . . 14_566 ?
Cu3 Cu1 Cu2 Cu3 127(10) 14_566 . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 113(5) 24 . . 16_665 ?
Cu3 Cu1 Cu2 Cu3 -146(11) 23_656 . . 24 ?
Cu3 Cu1 Cu2 Cu3 122(8) 24 . . . ?
Cu3 Cu1 Cu2 Cu3 104(5) 24 . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 -64(4) 92_545 . . . ?
Cu3 Cu1 Cu2 Cu3 -127(10) 19_665 . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 -42(10) 23_656 . . 19_665 ?
Cu3 Cu1 Cu2 Cu3 40(11) 35_545 . . 9_656 ?
Cu3 Cu1 Cu2 Cu3 -18(3) 14_566 . . 24 ?
Cu3 Cu1 Cu2 Cu3 24(10) 9_656 . . 24 ?
Cu3 Cu1 Cu2 Cu3 24(10) . . . 23_656 ?
Cu3 Cu1 Cu2 Cu3 -33(7) 23_656 . . 16_665 ?
Cu3 Cu1 Cu2 S2 -66(4) 24 . . 76_546 ?
Cu3 Cu1 Cu2 S2 148(10) 23_656 . . 76_546 ?
Cu3 Cu1 Cu2 S2 -107.4(17) 35_545 . . . ?
Cu3 Cu1 Cu2 S2 85.0(17) 19_665 . . . ?
Cu3 Cu1 Cu2 S2 -170.0(13) 19_665 . . 76_546 ?
Cu3 Cu1 Cu2 S2 107.4(17) 92_545 . . 76_546 ?
Cu3 Cu1 Cu2 S2 43(9) 23_656 . . . ?
Cu3 Cu1 Cu2 S2 66(4) . . . . ?
Cu3 Cu1 Cu2 S2 170.0(13) 14_566 . . . ?
Cu3 Cu1 Cu2 S2 -43(9) 9_656 . . 76_546 ?
Cu3 Cu1 Cu2 S2 -2(2) 35_545 . . 76_546 ?
Cu3 Cu1 Cu2 S2 -148(10) 9_656 . . . ?
Cu3 Cu1 Cu2 S2 -85.0(17) 14_566 . . 76_546 ?
Cu3 Cu1 Cu2 S2 -172(4) 24 . . . ?
Cu3 Cu1 Cu2 S2 172(4) . . . 76_546 ?
Cu3 Cu1 Cu2 S2 2(2) 92_545 . . . ?
Cu3 Cu1 Cu3 Te1 39(6) 24 . . . ?
Cu3 Cu1 Cu3 Te1 164.5(16) 9_656 . . . ?
Cu3 Cu1 Cu3 Te1 -70(2) 92_545 . . . ?
Cu3 Cu1 Cu3 Te1 -10(4) 35_545 . . . ?
Cu3 Cu1 Cu3 Te1 53(3) 14_566 . . . ?
Cu3 Cu1 Cu3 Te1 98(7) 19_665 . . . ?
Cu3 Cu1 Cu3 Te1 -179.71(18) 23_656 . . . ?
Cu3 Cu1 Cu3 Cu1 -109(7) 35_545 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 170(4) 35_545 . . 9_656 ?
Cu3 Cu1 Cu3 Cu1 66(7) 9_656 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 -15.8(16) 9_656 . . 9_656 ?
Cu3 Cu1 Cu3 Cu1 -60(9) 24 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 0.003(13) 19_665 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 -45(7) 14_566 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 0.000(5) 23_656 . . 9_656 ?
Cu3 Cu1 Cu3 Cu1 -82(7) 19_665 . . 9_656 ?
Cu3 Cu1 Cu3 Cu1 -141(6) 24 . . 9_656 ?
Cu3 Cu1 Cu3 Cu1 -127(3) 14_566 . . 9_656 ?
Cu3 Cu1 Cu3 Cu1 -168(8) 92_545 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 82(7) 23_656 . . 13_665 ?
Cu3 Cu1 Cu3 Cu1 110(3) 92_545 . . 9_656 ?
Cu3 Cu1 Cu3 Cu2 -122(3) 14_566 . . . ?
Cu3 Cu1 Cu3 Cu2 -10(3) 9_656 . . . ?
Cu3 Cu1 Cu3 Cu2 -76(7) 19_665 . . . ?
Cu3 Cu1 Cu3 Cu2 -136(6) 24 . . . ?
Cu3 Cu1 Cu3 Cu2 6(2) 23_656 . . . ?
Cu3 Cu1 Cu3 Cu2 175(4) 35_545 . . . ?
Cu3 Cu1 Cu3 Cu2 116(3) 92_545 . . . ?
Cu3 Cu1 Cu3 Cu3 127(3) 23_656 . . 14_566 ?
Cu3 Cu1 Cu3 Cu3 59.5(19) 35_545 . . 92_545 ?
Cu3 Cu1 Cu3 Cu3 -45(7) 14_566 . . 19_665 ?
Cu3 Cu1 Cu3 Cu3 -109(7) 35_545 . . 19_665 ?
Cu3 Cu1 Cu3 Cu3 -110(3) 23_656 . . 92_545 ?
Cu3 Cu1 Cu3 Cu3 122.8(14) 14_566 . . 92_545 ?
Cu3 Cu1 Cu3 Cu3 -126(4) 9_656 . . 92_545 ?
Cu3 Cu1 Cu3 Cu3 66(7) 9_656 . . 19_665 ?
Cu3 Cu1 Cu3 Cu3 106(4) 23_656 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 90(4) 9_656 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 -60(9) 24 . . 19_665 ?
Cu3 Cu1 Cu3 Cu3 45(7) 19_665 . . 14_566 ?
Cu3 Cu1 Cu3 Cu3 -22(4) 24 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 120(2) 23_656 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 24(3) 19_665 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 -21(4) 14_566 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 -7.6(14) 14_566 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 -144(5) 92_545 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 -70.8(19) 35_545 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 -35(7) 24 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 82(7) 23_656 . . 19_665 ?
Cu3 Cu1 Cu3 Cu3 -63.2(17) 35_545 . . 14_566 ?
Cu3 Cu1 Cu3 Cu3 -122.8(14) 92_545 . . 14_566 ?
Cu3 Cu1 Cu3 Cu3 168(8) 19_665 . . 92_545 ?
Cu3 Cu1 Cu3 Cu3 -168(8) 92_545 . . 19_665 ?
Cu3 Cu1 Cu3 Cu3 -84(5) 35_545 . . 13_665 ?
Cu3 Cu1 Cu3 Cu3 60(9) 19_665 . . 24 ?
Cu3 Cu1 Cu3 Cu3 14(3) 14_566 . . 24 ?
Cu3 Cu1 Cu3 Cu3 141(6) 23_656 . . 24 ?
Cu3 Cu1 Cu3 Cu3 126(7) 9_656 . . 24 ?
Cu3 Cu1 Cu3 Cu3 -109(3) 92_545 . . 24 ?
Cu3 Cu1 Cu3 Cu3 38(6) 19_665 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 111(4) 9_656 . . 14_566 ?
Cu3 Cu1 Cu3 Cu3 -14(3) 24 . . 14_566 ?
Cu3 Cu1 Cu3 Cu3 109(3) 24 . . 92_545 ?
Cu3 Cu1 Cu3 Cu3 104(3) 9_656 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 -130.4(19) 92_545 . . 21_566 ?
Cu3 Cu1 Cu3 Cu3 -49(3) 35_545 . . 24 ?
Cu3 Cu1 Cu3 S1 53(3) 14_566 . . . ?
Cu3 Cu1 Cu3 S1 -70(2) 92_545 . . . ?
Cu3 Cu1 Cu3 S1 -10(4) 35_545 . . . ?
Cu3 Cu1 Cu3 S1 98(7) 19_665 . . . ?
Cu3 Cu1 Cu3 S1 164.5(16) 9_656 . . . ?
Cu3 Cu1 Cu3 S1 -179.71(18) 23_656 . . . ?
Cu3 Cu1 Cu3 S1 39(6) 24 . . . ?
Cu3 Cu2 Cu3 Te1 23(5) 24 . . . ?
Cu3 Cu2 Cu3 Te1 48(4) 14_566 . . . ?
Cu3 Cu2 Cu3 Te1 165(2) 16_665 . . . ?
Cu3 Cu2 Cu3 Te1 110(4) 9_656 . . . ?
Cu3 Cu2 Cu3 Te1 -176.3(13) 23_656 . . . ?
Cu3 Cu2 Cu3 Te1 135(5) 19_665 . . . ?
Cu3 Cu2 Cu3 Cu1 -32(8) 16_665 . . 9_656 ?
Cu3 Cu2 Cu3 Cu1 119(4) 9_656 . . . ?
Cu3 Cu2 Cu3 Cu1 -62(11) 19_665 . . 9_656 ?
Cu3 Cu2 Cu3 Cu1 -104(3) 24 . . 13_665 ?
Cu3 Cu2 Cu3 Cu1 -16(2) 9_656 . . 13_665 ?
Cu3 Cu2 Cu3 Cu1 -149(10) 14_566 . . 9_656 ?
Cu3 Cu2 Cu3 Cu1 8.2(12) 19_665 . . 13_665 ?
Cu3 Cu2 Cu3 Cu1 174(4) 16_665 . . . ?
Cu3 Cu2 Cu3 Cu1 -14(6) 23_656 . . 9_656 ?
Cu3 Cu2 Cu3 Cu1 -87(10) 9_656 . . 9_656 ?
Cu3 Cu2 Cu3 Cu1 38(4) 16_665 . . 13_665 ?
Cu3 Cu2 Cu3 Cu1 57(6) 23_656 . . 13_665 ?
Cu3 Cu2 Cu3 Cu1 143(5) 19_665 . . . ?
Cu3 Cu2 Cu3 Cu1 -79.1(19) 14_566 . . 13_665 ?
Cu3 Cu2 Cu3 Cu1 31(4) 24 . . . ?
Cu3 Cu2 Cu3 Cu1 -168(5) 23_656 . . . ?
Cu3 Cu2 Cu3 Cu1 -174(11) 24 . . 9_656 ?
Cu3 Cu2 Cu3 Cu1 56(4) 14_566 . . . ?
Cu3 Cu2 Cu3 Cu3 25(2) 14_566 . . 24 ?
Cu3 Cu2 Cu3 Cu3 -112.1(14) 24 . . 19_665 ?
Cu3 Cu2 Cu3 Cu3 -24.7(15) 9_656 . . 19_665 ?
Cu3 Cu2 Cu3 Cu3 30(4) 16_665 . . 19_665 ?
Cu3 Cu2 Cu3 Cu3 49(6) 23_656 . . 19_665 ?
Cu3 Cu2 Cu3 Cu3 10(4) 9_656 . . 13_665 ?
Cu3 Cu2 Cu3 Cu3 -87.3(16) 14_566 . . 19_665 ?
Cu3 Cu2 Cu3 Cu3 -77(4) 24 . . 13_665 ?
Cu3 Cu2 Cu3 Cu3 -86(5) 23_656 . . 92_545 ?
Cu3 Cu2 Cu3 Cu3 138(3) 14_566 . . 92_545 ?
Cu3 Cu2 Cu3 Cu3 -105(2) 16_665 . . 92_545 ?
Cu3 Cu2 Cu3 Cu3 35(3) 19_665 . . 13_665 ?
Cu3 Cu2 Cu3 Cu3 -18.6(12) 14_566 . . 21_566 ?
Cu3 Cu2 Cu3 Cu3 118(3) 16_665 . . 14_566 ?
Cu3 Cu2 Cu3 Cu3 87.5(8) 9_656 . . 24 ?
Cu3 Cu2 Cu3 Cu3 99(2) 16_665 . . 21_566 ?
Cu3 Cu2 Cu3 Cu3 161(6) 23_656 . . 24 ?
Cu3 Cu2 Cu3 Cu3 112.1(14) 19_665 . . 24 ?
Cu3 Cu2 Cu3 Cu3 -159.6(13) 9_656 . . 92_545 ?
Cu3 Cu2 Cu3 Cu3 83(6) 23_656 . . 13_665 ?
Cu3 Cu2 Cu3 Cu3 -135(2) 19_665 . . 92_545 ?
Cu3 Cu2 Cu3 Cu3 117(4) 23_656 . . 21_566 ?
Cu3 Cu2 Cu3 Cu3 -43.5(15) 24 . . 21_566 ?
Cu3 Cu2 Cu3 Cu3 -53(2) 14_566 . . 13_665 ?
Cu3 Cu2 Cu3 Cu3 44.0(7) 9_656 . . 21_566 ?
Cu3 Cu2 Cu3 Cu3 142(3) 16_665 . . 24 ?
Cu3 Cu2 Cu3 Cu3 68.6(17) 19_665 . . 21_566 ?
Cu3 Cu2 Cu3 Cu3 65(5) 16_665 . . 13_665 ?
Cu3 Cu2 Cu3 Cu3 136(5) 23_656 . . 14_566 ?
Cu3 Cu2 Cu3 Cu3 62.6(15) 9_656 . . 14_566 ?
Cu3 Cu2 Cu3 Cu3 87.3(16) 19_665 . . 14_566 ?
Cu3 Cu2 Cu3 Cu3 112.9(9) 24 . . 92_545 ?
Cu3 Cu2 Cu3 Cu3 -25(2) 24 . . 14_566 ?
Cu3 Cu2 Cu3 S1 23(5) 24 . . . ?
Cu3 Cu2 Cu3 S1 48(4) 14_566 . . . ?
Cu3 Cu2 Cu3 S1 -176.3(13) 23_656 . . . ?
Cu3 Cu2 Cu3 S1 165(2) 16_665 . . . ?
Cu3 Cu2 Cu3 S1 135(5) 19_665 . . . ?
Cu3 Cu2 Cu3 S1 110(4) 9_656 . . . ?
S2 Cu1 Cu2 Te2 127.5(6) 76_546 . . . ?
S2 Cu1 Cu2 Te2 -127.5(6) . . . . ?
S2 Cu1 Cu2 Cu1 -52.5(6) 76_546 . . 9_656 ?
S2 Cu1 Cu2 Cu1 52.5(6) . . . 9_656 ?
S2 Cu1 Cu2 Cu3 -148(10) 76_546 . . 23_656 ?
S2 Cu1 Cu2 Cu3 148(10) . . . 9_656 ?
S2 Cu1 Cu2 Cu3 172(4) . . . 24 ?
S2 Cu1 Cu2 Cu3 170.0(13) 76_546 . . 19_665 ?
S2 Cu1 Cu2 Cu3 66(4) 76_546 . . 24 ?
S2 Cu1 Cu2 Cu3 -43(9) . . . 23_656 ?
S2 Cu1 Cu2 Cu3 -76(3) . . . 16_665 ?
S2 Cu1 Cu2 Cu3 43(9) 76_546 . . 9_656 ?
S2 Cu1 Cu2 Cu3 179(4) 76_546 . . 16_665 ?
S2 Cu1 Cu2 Cu3 -85.0(17) . . . 19_665 ?
S2 Cu1 Cu2 Cu3 85.0(17) 76_546 . . 14_566 ?
S2 Cu1 Cu2 Cu3 -66(4) . . . . ?
S2 Cu1 Cu2 Cu3 -170.0(13) . . . 14_566 ?
S2 Cu1 Cu2 Cu3 -172(4) 76_546 . . . ?
S2 Cu1 Cu2 S2 105.0(11) . . . 76_546 ?
S2 Cu1 Cu2 S2 -105.0(11) 76_546 . . . ?
S2 Cu1 Cu3 Te1 -33(11) 76_546 . . . ?
S2 Cu1 Cu3 Te1 -125(3) . . . . ?
S2 Cu1 Cu3 Cu1 137(7) . . . 13_665 ?
S2 Cu1 Cu3 Cu1 146(11) 76_546 . . 9_656 ?
S2 Cu1 Cu3 Cu1 -132(8) 76_546 . . 13_665 ?
S2 Cu1 Cu3 Cu1 55(3) . . . 9_656 ?
S2 Cu1 Cu3 Cu2 152(11) 76_546 . . . ?
S2 Cu1 Cu3 Cu2 61(3) . . . . ?
S2 Cu1 Cu3 Cu3 -55.1(12) . . . 92_545 ?
S2 Cu1 Cu3 Cu3 -108(9) 76_546 . . 13_665 ?
S2 Cu1 Cu3 Cu3 -164(3) . . . 24 ?
S2 Cu1 Cu3 Cu3 -72(9) 76_546 . . 24 ?
S2 Cu1 Cu3 Cu3 -177.8(7) . . . 14_566 ?
S2 Cu1 Cu3 Cu3 -132(8) 76_546 . . 19_665 ?
S2 Cu1 Cu3 Cu3 36(10) 76_546 . . 92_545 ?
S2 Cu1 Cu3 Cu3 -94(9) 76_546 . . 21_566 ?
S2 Cu1 Cu3 Cu3 174.5(9) . . . 21_566 ?
S2 Cu1 Cu3 Cu3 161(4) . . . 13_665 ?
S2 Cu1 Cu3 Cu3 -87(9) 76_546 . . 14_566 ?
S2 Cu1 Cu3 Cu3 137(7) . . . 19_665 ?
S2 Cu1 Cu3 S1 -33(11) 76_546 . . . ?
S2 Cu1 Cu3 S1 -125(3) . . . . ?
S2 Cu2 Cu3 Te1 -119(4) . . . . ?
S2 Cu2 Cu3 Te1 -17(5) 76_546 . . . ?
S2 Cu2 Cu3 Cu1 114(3) . . . 13_665 ?
S2 Cu2 Cu3 Cu1 -9(4) 76_546 . . . ?
S2 Cu2 Cu3 Cu1 145(11) 76_546 . . 9_656 ?
S2 Cu2 Cu3 Cu1 -144(2) 76_546 . . 13_665 ?
S2 Cu2 Cu3 Cu1 -110(4) . . . . ?
S2 Cu2 Cu3 Cu1 44(10) . . . 9_656 ?
S2 Cu2 Cu3 Cu3 -28.8(10) . . . 92_545 ?
S2 Cu2 Cu3 Cu3 -167(2) . . . 14_566 ?
S2 Cu2 Cu3 Cu3 -40.3(7) 76_546 . . 24 ?
S2 Cu2 Cu3 Cu3 -118(4) 76_546 . . 13_665 ?
S2 Cu2 Cu3 Cu3 174.8(11) . . . 21_566 ?
S2 Cu2 Cu3 Cu3 72.6(15) 76_546 . . 92_545 ?
S2 Cu2 Cu3 Cu3 141(4) . . . 13_665 ?
S2 Cu2 Cu3 Cu3 -83.8(17) 76_546 . . 21_566 ?
S2 Cu2 Cu3 Cu3 -141.7(10) . . . 24 ?
S2 Cu2 Cu3 Cu3 -152.4(11) 76_546 . . 19_665 ?
S2 Cu2 Cu3 Cu3 -65(2) 76_546 . . 14_566 ?
S2 Cu2 Cu3 Cu3 106.1(19) . . . 19_665 ?
S2 Cu2 Cu3 S1 -119(4) . . . . ?
S2 Cu2 Cu3 S1 -17(5) 76_546 . . . ?

_olex2_date_sample_data_collection 2022-07-27
_olex2_date_sample_submission    2022-07-26
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx2777b
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_vrf_PLAT090_cx2777b             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 3.07 Note
RESPONSE: A full set of data was collected out to 0.83 angstroms, the limits of Cu
radiation on the diffractometer. There is a large amount of disorder in the 
Copper positions in this structure leading to a high amount of variables in
a high symmetry structure.  
;
