#------------------------------------------------------------------------------
#$Date: 2019-05-01 01:17:42 +0300 (Wed, 01 May 2019) $
#$Revision: 214862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123374.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_7123374
loop_
_publ_author_name
'Zhang, Jiaxu'
'Wang, Xiang'
'Lv, Jing'
'Li, Dong-Sheng'
'Wu, Tao'
_publ_section_title
;
 A multivalent mixed-metal strategy for single-Cu+-ion-bridged
 cluster-based chalcogenide open frameworks for sensitive nonenzymatic
 detection on glucose
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02905B
_journal_year                    2019
_chemical_formula_moiety         'Cu17 Ga22 S88 Sn17'
_chemical_formula_sum            'Cu17 Ga22 S88 Sn17'
_chemical_formula_weight         7453.03
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_date             2019-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-15 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   51.949(4)
_cell_length_b                   51.949(4)
_cell_length_c                   31.812(2)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      2.48
_cell_volume                     74349(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.1301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.838
_diffrn_reflns_theta_max         18.838
_diffrn_reflns_theta_min         1.568
_exptl_absorpt_coefficient_mu    4.648
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             30897
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.71(4)
_refine_ls_extinction_coef       0.000214(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         25986
_refine_ls_number_restraints     2657
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2741
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17474
_reflns_number_total             25986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02905b2.cif
_cod_data_source_block           MCOF-4
_cod_original_cell_volume        74351(11)
_cod_database_code               7123374
_shelx_shelxl_version_number     2018/3
_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
;
1. Twinned data refinement
 Scales: 0.29(4)
 0.71(4)
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_adp
Cu1 Cu 0.11797(18) 0.18411(17) 0.6437(3) 0.087(2) Uani 1 1 d U
S1 S 0.2261(5) 0.2097(5) 0.4903(6) 0.106(6) Uani 1 1 d U
Sn0A Sn 0.14067(17) 0.11485(19) 0.7921(2) 0.156(3) Uani 1 1 d U
Sn1 Sn 0.27536(17) 0.27873(17) 0.6234(3) 0.155(3) Uani 1 1 d U
Ga2 Ga 0.22874(19) 0.30699(17) 0.6662(3) 0.109(3) Uani 1 1 d U
Sn2 Sn 0.30338(17) 0.35947(14) 0.6265(3) 0.161(3) Uani 1 1 d U
Cu2 Cu 0.20148(17) 0.22605(18) 0.6658(2) 0.082(2) Uani 1 1 d U
S2 S 0.3678(6) 0.0089(5) 0.4709(9) 0.146(8) Uani 1 1 d U
Ga3 Ga 0.2436(2) 0.31168(19) 0.5541(3) 0.117(3) Uani 1 1 d U
Cu3 Cu 0.16700(17) 0.15581(17) 0.5983(3) 0.080(2) Uani 1 1 d U
S3 S 0.5045(5) 0.0948(5) 0.3649(7) 0.122(7) Uani 1 1 d U
S4 S 0.1457(5) 0.2262(6) 0.7695(7) 0.128(7) Uani 1 1 d U
Sn4 Sn 0.4112(2) 0.28357(19) 0.4314(3) 0.163(3) Uani 1 1 d U
Ga4 Ga 0.1401(2) 0.1254(2) 0.4926(3) 0.108(3) Uani 1 1 d U
Cu4 Cu 0.4535(2) 0.1318(2) 0.4960(3) 0.091(2) Uani 1 1 d U
S5 S 0.5259(5) 0.1099(5) 0.4802(8) 0.122(7) Uani 1 1 d U
Ga5 Ga 0.21948(18) 0.16455(18) 0.5144(2) 0.092(2) Uani 1 1 d U
Cu5 Cu 0.40191(19) 0.1558(2) 0.4466(3) 0.089(2) Uani 1 1 d U
Sn5 Sn 0.5150(2) 0.1574(2) 0.2150(2) 0.172(3) Uani 1 1 d U
Cu6 Cu 0.48060(18) 0.21433(18) 0.4793(2) 0.080(2) Uani 1 1 d U
Ga6 Ga 0.55771(16) 0.23224(19) 0.4961(2) 0.091(2) Uani 1 1 d U
S6 S 0.5459(5) 0.2064(6) 0.2411(6) 0.135(8) Uani 1 1 d U
Ga7 Ga 0.1875(2) 0.1973(2) 0.4439(3) 0.113(3) Uani 1 1 d U
Cu7 Cu 0.51366(19) 0.17734(19) 0.4144(3) 0.089(2) Uani 1 1 d U
S7 S 0.4026(5) 0.1380(5) 0.2665(6) 0.115(6) Uani 1 1 d U
Sn9 Sn 0.18308(15) 0.26271(14) 0.4799(2) 0.126(2) Uani 1 1 d U
Cu9 Cu 0.0112(3) 0.2711(4) 0.5215(6) 0.207(7) Uani 1 1 d U
S9 S 0.5227(5) 0.2933(5) 0.3971(6) 0.107(6) Uani 1 1 d U
Sn8 Sn 0.24661(11) 0.19752(11) 0.61991(16) 0.0912(15) Uani 1 1 d U
Cu0A Cu 0.1683(2) 0.26048(18) 0.5937(3) 0.095(3) Uani 1 1 d U
S8 S 0.3428(5) 0.0944(5) 0.3497(7) 0.117(7) Uani 1 1 d U
Ga10 Ga 0.53315(19) 0.15287(19) 0.5124(3) 0.097(2) Uani 1 1 d U
Cu10 Cu 0.1554(3) 0.0653(3) 0.8315(4) 0.175(6) Uani 1 1 d U
S10 S 0.4469(5) 0.2375(4) 0.3633(6) 0.104(6) Uani 1 1 d U
Cu11 Cu 0.19425(17) 0.15595(18) 0.7067(2) 0.080(2) Uani 1 1 d U
Cu1A Cu 0.13411(19) 0.19039(18) 0.5260(3) 0.090(2) Uani 1 1 d U
S11 S 0.4670(6) 0.1452(6) 0.2085(7) 0.153(9) Uani 1 1 d U
Cu12 Cu 0.21695(17) 0.23137(18) 0.5482(2) 0.083(2) Uani 1 1 d U
Ga12 Ga 0.11421(18) 0.11571(19) 0.6845(3) 0.101(2) Uani 1 1 d U
S12 S 0.5334(5) 0.1751(4) 0.3468(6) 0.100(6) Uani 1 1 d U
S13 S 0.3689(5) 0.1785(5) 0.3339(6) 0.107(6) Uani 1 1 d U
Ga13 Ga 0.1467(2) 0.1831(2) 0.7484(3) 0.114(3) Uani 1 1 d U
Cu13 Cu 0.4612(2) 0.20034(19) 0.3635(3) 0.091(2) Uani 1 1 d U
S15 S 0.5202(6) 0.1233(6) 0.2597(8) 0.148(9) Uani 1 1 d U
Cu15 Cu 0.1573(4) 0.0860(3) 0.3336(4) 0.170(6) Uani 1 1 d U
Sn15 Sn 0.1927(2) 0.1322(2) 0.4100(2) 0.163(3) Uani 1 1 d U
Ga15 Ga 0.1075(2) 0.2439(2) 0.5180(3) 0.113(3) Uani 1 1 d U
S14 S 0.4452(5) 0.0495(5) 0.4465(8) 0.124(7) Uani 1 1 d U
Cu14 Cu 0.43530(19) 0.11833(18) 0.3803(3) 0.088(2) Uani 1 1 d U
Sn14 Sn 0.08756(12) 0.11814(11) 0.5769(2) 0.1088(18) Uani 1 1 d U
S17 S 0.4630(6) 0.3083(5) 0.4130(8) 0.138(8) Uani 1 1 d U
Ga17 Ga 0.0921(2) 0.2389(2) 0.6309(4) 0.123(3) Uani 1 1 d U
S16 S 0.5161(4) 0.2273(4) 0.5317(6) 0.084(5) Uani 1 1 d U
Cu16 Cu 0.3955(4) 0.3221(3) 0.3682(6) 0.184(6) Uani 1 1 d U
Ga16 Ga 0.49966(19) 0.1876(2) 0.5757(2) 0.101(3) Uani 1 1 d U
Sn16 Sn 0.03286(17) 0.22396(19) 0.5558(4) 0.186(4) Uani 1 1 d U
S18 S 0.5348(6) 0.2009(6) 0.6290(7) 0.128(7) Uani 1 1 d U
Sn19 Sn 0.15318(14) 0.25313(15) 0.7053(2) 0.129(2) Uani 1 1 d U
S19 S 0.0760(4) 0.1894(5) 0.6338(8) 0.113(6) Uani 1 1 d U
S21 S 0.0913(4) 0.1939(5) 0.5134(7) 0.113(6) Uani 1 1 d U
Ga21 Ga 0.3733(2) 0.09230(19) 0.5193(3) 0.103(3) Uani 1 1 d U
Sn20 Sn 0.42218(14) 0.16956(15) 0.55644(17) 0.1159(19) Uani 1 1 d U
S20 S 0.3822(5) 0.1232(5) 0.5782(7) 0.120(7) Uani 1 1 d U
S22 S 0.0430(4) 0.1213(5) 0.5705(9) 0.125(7) Uani 1 1 d U
Sn22 Sn 0.32466(18) 0.01562(17) 0.4804(3) 0.170(3) Uani 1 1 d U
S23 S 0.1110(5) 0.2590(6) 0.6953(8) 0.134(8) Uani 1 1 d U
Ga23 Ga 0.4046(2) 0.05612(19) 0.4559(3) 0.110(3) Uani 1 1 d U
S24 S 0.2275(5) 0.3108(6) 0.4859(9) 0.155(10) Uani 1 1 d U
Ga24 Ga 0.35467(18) 0.07893(19) 0.4080(3) 0.103(3) Uani 1 1 d U
S25 S 0.1905(6) 0.2368(6) 0.4221(7) 0.138(8) Uani 1 1 d U
Ga25 Ga 0.47364(19) 0.26967(18) 0.4124(3) 0.096(2) Uani 1 1 d U
S27 S 0.1750(4) 0.1329(4) 0.5424(6) 0.099(5) Uani 1 1 d U
Ga27 Ga 0.39820(19) 0.21331(19) 0.3824(3) 0.099(3) Uani 1 1 d U
S26 S 0.1449(6) 0.0986(6) 0.4368(8) 0.143(8) Uani 1 1 d U
Ga26 Ga 0.4175(2) 0.2274(2) 0.4934(3) 0.103(3) Uani 1 1 d U
S28 S 0.2311(6) 0.1425(6) 0.4597(7) 0.138(8) Uani 1 1 d U
Sn28 Sn 0.53627(13) 0.25568(11) 0.39765(17) 0.1018(16) Uani 1 1 d U
S29 S 0.2563(4) 0.1735(4) 0.5641(6) 0.099(5) Uani 1 1 d U
Ga29 Ga 0.52643(19) 0.20698(18) 0.3054(2) 0.095(2) Uani 1 1 d U
Ga2S Ga 0.05967(18) 0.17143(18) 0.5675(3) 0.110(3) Uani 1 1 d U
S31 S 0.5694(5) 0.1633(6) 0.5619(8) 0.140(8) Uani 1 1 d U
Ga31 Ga 0.4516(2) 0.1499(2) 0.2733(3) 0.109(3) Uani 1 1 d U
S30 S 0.1876(5) 0.1268(6) 0.7641(7) 0.128(7) Uani 1 1 d U
Ga30 Ga 0.5019(2) 0.1284(2) 0.3230(3) 0.110(3) Uani 1 1 d U
S33 S 0.1954(6) 0.3012(5) 0.7200(8) 0.136(8) Uani 1 1 d U
Sn33 Sn 0.48581(14) 0.09784(13) 0.4305(2) 0.117(2) Uani 1 1 d U
S32 S 0.2432(4) 0.2729(4) 0.6764(6) 0.096(5) Uani 1 1 d U
Sn32 Sn 0.38576(14) 0.14251(14) 0.33417(18) 0.1159(19) Uani 1 1 d U
S34 S 0.2679(6) 0.3532(5) 0.6813(10) 0.158(10) Uani 1 1 d U
S35 S 0.2593(4) 0.2764(4) 0.5564(6) 0.094(5) Uani 1 1 d U
S39 S 0.5953(5) 0.2479(5) 0.5441(7) 0.119(7) Uani 1 1 d U
S38 S 0.1595(4) 0.1257(4) 0.6566(6) 0.095(5) Uani 1 1 d U
S37 S 0.0784(5) 0.0881(5) 0.6385(7) 0.120(6) Uani 1 1 d U
S36 S 0.2886(4) 0.2445(4) 0.6303(6) 0.103(6) Uani 1 1 d U
S40 S 0.1048(6) 0.0840(6) 0.7408(8) 0.144(9) Uani 1 1 d U
S41 S 0.6150(7) 0.2231(8) 0.6447(9) 0.177(12) Uani 1 1 d U
S42 S 0.0690(6) 0.2515(6) 0.5008(10) 0.152(9) Uani 1 1 d U
S43 S 0.5752(4) 0.2707(5) 0.4513(7) 0.110(6) Uani 1 1 d U
Sn44 Sn 0.57761(18) 0.2078(2) 0.5933(2) 0.155(3) Uani 1 1 d U
S45 S 0.0176(5) 0.1721(6) 0.5549(10) 0.150(9) Uani 1 1 d U
S46 S 0.1374(7) 0.1565(7) 0.8087(7) 0.156(9) Uani 1 1 d U
S47 S 0.1086(5) 0.1560(5) 0.7027(6) 0.105(6) Uani 1 1 d U
S48 S 0.2413(4) 0.1688(4) 0.6814(6) 0.088(5) Uani 1 1 d U
S49 S 0.1937(4) 0.1974(4) 0.7272(6) 0.096(5) Uani 1 1 d U
S50 S 0.3182(4) 0.3238(5) 0.6356(8) 0.127(7) Uani 1 1 d U
S51 S 0.2097(4) 0.3068(4) 0.6018(8) 0.112(6) Uani 1 1 d U
S52 S 0.1272(5) 0.2667(5) 0.5821(8) 0.116(6) Uani 1 1 d U
S53 S 0.1417(5) 0.1675(5) 0.4661(6) 0.112(6) Uani 1 1 d U
S54 S 0.0922(5) 0.0926(5) 0.5174(8) 0.119(7) Uani 1 1 d U
S55 S 0.0503(5) 0.2450(5) 0.6180(10) 0.143(8) Uani 1 1 d U
S56 S 0.1951(6) 0.1760(7) 0.3831(6) 0.146(9) Uani 1 1 d U
S57 S 0.1428(5) 0.2713(5) 0.4645(8) 0.128(7) Uani 1 1 d U
S58 S 0.1742(4) 0.2335(4) 0.5423(5) 0.079(4) Uani 1 1 d U
S59 S 0.1608(4) 0.2295(4) 0.6499(5) 0.078(4) Uani 1 1 d U
S60 S 0.1291(4) 0.1649(3) 0.5878(5) 0.073(4) Uani 1 1 d U
S61 S 0.2059(3) 0.2029(3) 0.6068(5) 0.065(4) Uani 1 1 d U
S62 S 0.4916(5) 0.1443(5) 0.5489(6) 0.104(6) Uani 1 1 d U
S63 S 0.4600(5) 0.1830(6) 0.6118(6) 0.121(7) Uani 1 1 d U
S64 S 0.5505(4) 0.1899(4) 0.4628(6) 0.093(5) Uani 1 1 d U
S65 S 0.4035(6) 0.2639(6) 0.5020(8) 0.134(8) Uani 1 1 d U
S66 S 0.4678(5) 0.2524(5) 0.4804(6) 0.099(6) Uani 1 1 d U
S67 S 0.4092(5) 0.2081(6) 0.5614(6) 0.115(7) Uani 1 1 d U
S68 S 0.3866(4) 0.1903(5) 0.4471(6) 0.100(5) Uani 1 1 d U
S69 S 0.5563(5) 0.2549(4) 0.3297(6) 0.103(6) Uani 1 1 d U
S70 S 0.4779(5) 0.1980(4) 0.2975(5) 0.095(5) Uani 1 1 d U
S71 S 0.4525(5) 0.1134(4) 0.3166(6) 0.109(6) Uani 1 1 d U
S72 S 0.3117(6) 0.0334(5) 0.4177(10) 0.152(9) Uani 1 1 d U
S73 S 0.3327(6) 0.0475(6) 0.5411(9) 0.152(9) Uani 1 1 d U
S74 S 0.2824(7) -0.0324(6) 0.4917(12) 0.183(12) Uani 1 1 d U
S75 S 0.3940(5) 0.0715(4) 0.3938(7) 0.108(6) Uani 1 1 d U
S76 S 0.3597(5) 0.1101(5) 0.4615(7) 0.110(6) Uani 1 1 d U
S77 S 0.4134(5) 0.0856(4) 0.5149(7) 0.103(6) Uani 1 1 d U
S78 S 0.4714(4) 0.1342(4) 0.4314(5) 0.082(5) Uani 1 1 d U
S79 S 0.4411(4) 0.1685(4) 0.4899(4) 0.072(4) Uani 1 1 d U
S80 S 0.4960(4) 0.2095(4) 0.4154(5) 0.076(4) Uani 1 1 d U
S81 S 0.4231(4) 0.1547(3) 0.3847(5) 0.071(4) Uani 1 1 d U
S82 S 0.2026(9) 0.1085(9) 0.3574(10) 0.196(14) Uani 1 1 d U
S84 S 0.5304(7) 0.1554(8) 0.1478(9) 0.180(12) Uani 1 1 d U
S83 S 0.2815(6) 0.3591(5) 0.5621(10) 0.153(10) Uani 1 1 d U
S85 S 0.1312(7) 0.0879(8) 0.8572(11) 0.191(13) Uani 1 1 d U
S86 S -0.0099(7) 0.2260(9) 0.5430(12) 0.198(14) Uani 1 1 d U
S87 S 0.3979(9) 0.3197(8) 0.4317(11) 0.193(13) Uani 1 1 d U
S88 S 0.3956(9) 0.3220(7) 0.3031(12) 0.191(13) Uani 1 1 d U
S44 S 0.3822(7) 0.2483(6) 0.3818(9) 0.152(9) Uani 1 1 d U
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'
Ga Ga 0.2307 1.6083 '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'
Sn Sn -0.6537 1.4246 '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
S47 Cu1 S19 105.7(8) . .
S47 Cu1 S59 111.9(8) . .
S59 Cu1 S19 111.8(7) . .
S60 Cu1 S19 113.9(8) . .
S60 Cu1 S47 112.9(7) . .
S60 Cu1 S59 100.9(6) . .
Ga5 S1 Cu12 105.3(8) . .
Ga7 S1 Ga5 105.1(9) . .
Ga7 S1 Cu12 106.4(9) . .
S30 Sn0A S40 105.9(10) . .
S30 Sn0A S85 111.0(10) . .
S40 Sn0A S85 109.5(11) . .
S46 Sn0A S30 112.9(10) . .
S46 Sn0A S40 112.7(10) . .
S46 Sn0A S85 104.9(12) . .
S32 Sn1 S50 106.3(8) . .
S35 Sn1 S32 117.4(8) . .
S35 Sn1 S50 110.6(8) . .
S36 Sn1 S32 108.8(8) . .
S36 Sn1 S35 107.6(8) . .
S36 Sn1 S50 105.6(8) . .
S32 Ga2 S33 107.9(9) . .
S32 Ga2 S34 108.7(9) . .
S32 Ga2 S51 115.9(8) . .
S34 Ga2 S33 101.2(10) . .
S51 Ga2 S33 111.5(9) . .
S51 Ga2 S34 110.6(10) . .
S50 Sn2 S34 109.2(10) . .
S83 Sn2 S34 107.1(11) . .
S83 Sn2 S50 116.8(10) . .
S83 Sn2 S88 108.2(11) . 5
S88 Sn2 S34 106.2(11) 5 .
S88 Sn2 S50 108.9(11) 5 .
S32 Cu2 S49 108.3(7) . .
S59 Cu2 S32 111.4(7) . .
S59 Cu2 S49 111.2(7) . .
S59 Cu2 S61 101.5(6) . .
S61 Cu2 S32 112.3(7) . .
S61 Cu2 S49 111.9(7) . .
Ga23 S2 Sn22 101.8(10) . .
S24 Ga3 S35 106.1(10) . .
S51 Ga3 S24 112.1(10) . .
S51 Ga3 S35 116.7(8) . .
S51 Ga3 S83 104.6(10) . .
S83 Ga3 S24 103.5(10) . .
S83 Ga3 S35 113.2(9) . .
S27 Cu3 S38 106.5(7) . .
S60 Cu3 S27 113.2(7) . .
S60 Cu3 S38 112.8(7) . .
S60 Cu3 S61 100.9(6) . .
S61 Cu3 S27 110.9(7) . .
S61 Cu3 S38 112.7(7) . .
Ga30 S3 Sn33 106.8(9) . .
Ga13 S4 Sn19 103.7(8) . .
S17 Sn4 S65 110.9(9) . .
S87 Sn4 S17 106.2(12) . .
S87 Sn4 S65 106.7(11) . .
S87 Sn4 S44 107.9(11) . .
S44 Sn4 S17 111.6(10) . .
S44 Sn4 S65 113.2(10) . .
S27 Ga4 S26 108.5(8) . .
S27 Ga4 S53 116.1(8) . .
S27 Ga4 S54 110.7(9) . .
S53 Ga4 S26 108.8(9) . .
S53 Ga4 S54 109.4(9) . .
S54 Ga4 S26 102.3(9) . .
S77 Cu4 S62 106.5(8) . .
S78 Cu4 S62 111.2(7) . .
S78 Cu4 S77 115.2(8) . .
S78 Cu4 S79 99.1(6) . .
S79 Cu4 S62 111.4(7) . .
S79 Cu4 S77 113.4(7) . .
Ga10 S5 Sn33 104.0(8) . .
S1 Ga5 S29 109.1(7) . .
S27 Ga5 S1 116.6(8) . .
S27 Ga5 S28 111.3(9) . .
S27 Ga5 S29 108.5(8) . .
S28 Ga5 S1 107.9(9) . .
S28 Ga5 S29 102.5(8) . .
S68 Cu5 S76 106.0(8) . .
S79 Cu5 S68 112.3(7) . .
S79 Cu5 S76 115.0(7) . .
S79 Cu5 S81 99.1(6) . .
S81 Cu5 S68 113.0(7) . .
S81 Cu5 S76 111.7(7) . .
S6 Sn5 S15 108.7(10) . .
S11 Sn5 S6 112.9(10) . .
S11 Sn5 S15 111.5(10) . .
S11 Sn5 S84 105.3(11) . .
S84 Sn5 S6 108.0(10) . .
S84 Sn5 S15 110.4(11) . .
S16 Cu6 S66 105.0(7) . .
S79 Cu6 S16 111.7(7) . .
S79 Cu6 S66 112.8(7) . .
S80 Cu6 S16 114.0(7) . .
S80 Cu6 S66 111.7(7) . .
S80 Cu6 S79 101.9(6) . .
S39 Ga6 S16 107.1(8) . .
S39 Ga6 S64 110.6(8) . .
S43 Ga6 S16 110.3(8) . .
S43 Ga6 S39 102.3(9) . .
S43 Ga6 S64 111.0(8) . .
S64 Ga6 S16 114.7(7) . .
Ga29 S6 Sn5 105.0(9) . .
S1 Ga7 S56 109.2(9) . .
S25 Ga7 S1 108.0(10) . .
S25 Ga7 S53 108.6(10) . .
S25 Ga7 S56 103.9(10) . .
S53 Ga7 S1 118.1(8) . .
S53 Ga7 S56 108.0(10) . .
S64 Cu7 S12 107.4(8) . .
S64 Cu7 S78 112.2(8) . .
S78 Cu7 S12 112.9(7) . .
S80 Cu7 S12 112.7(7) . .
S80 Cu7 S64 111.7(7) . .
S80 Cu7 S78 100.1(7) . .
Ga31 S7 Sn32 107.4(8) . .
S24 Sn9 S25 107.4(11) . .
S57 Sn9 S24 107.2(9) . .
S57 Sn9 S25 110.2(8) . .
S57 Sn9 S58 112.1(8) . .
S58 Sn9 S24 111.7(7) . .
S58 Sn9 S25 108.1(8) . .
S86 Cu9 S74 172.8(19) . 2
Ga25 S9 Sn28 105.6(9) . .
S29 Sn8 S48 105.9(7) . .
S36 Sn8 S29 108.8(7) . .
S36 Sn8 S48 106.9(7) . .
S61 Sn8 S29 112.2(6) . .
S61 Sn8 S36 109.4(7) . .
S61 Sn8 S48 113.3(6) . .
S51 Cu0A S52 108.3(8) . .
S51 Cu0A S59 112.6(8) . .
S58 Cu0A S51 112.4(8) . .
S58 Cu0A S52 112.7(7) . .
S58 Cu0A S59 98.8(6) . .
S59 Cu0A S52 111.8(8) . .
Ga24 S8 Sn32 105.3(9) . .
S31 Ga10 S5 104.6(9) . .
S62 Ga10 S5 110.8(9) . .
S62 Ga10 S31 106.1(9) . .
S62 Ga10 S64 116.6(7) . .
S64 Ga10 S5 108.2(8) . .
S64 Ga10 S31 110.0(9) . .
S84 Cu10 S85 173.2(11) 8_545 .
Ga25 S10 Cu13 106.1(9) . .
Ga25 S10 Ga27 109.6(9) . .
Ga27 S10 Cu13 105.1(8) . .
S30 Cu11 S38 106.9(9) . .
S30 Cu11 S48 104.7(8) . .
S38 Cu11 S48 107.7(7) . .
S49 Cu11 S30 109.3(9) . .
S49 Cu11 S38 117.7(7) . .
S49 Cu11 S48 109.7(7) . .
S21 Cu1A S53 107.5(8) . .
S58 Cu1A S21 114.0(7) . .
S58 Cu1A S53 112.6(8) . .
S58 Cu1A S60 99.1(6) . .
S60 Cu1A S21 110.4(8) . .
S60 Cu1A S53 113.2(7) . .
Sn5 S11 Ga31 106.7(12) . .
S35 Cu12 S1 105.0(8) . .
S58 Cu12 S1 113.4(7) . .
S58 Cu12 S35 114.9(7) . .
S61 Cu12 S1 112.4(7) . .
S61 Cu12 S35 112.0(7) . .
S61 Cu12 S58 99.4(6) . .
S38 Ga12 S47 117.7(8) . .
S37 Ga12 S38 108.6(9) . .
S37 Ga12 S40 103.8(9) . .
S37 Ga12 S47 107.6(8) . .
S40 Ga12 S38 106.5(9) . .
S40 Ga12 S47 111.8(10) . .
Ga29 S12 Cu7 104.7(7) . .
Ga30 S12 Cu7 104.5(8) . .
Ga30 S12 Ga29 106.9(9) . .
Ga27 S13 Sn32 104.6(7) . .
S46 Ga13 S4 103.7(10) . .
S46 Ga13 S47 107.9(10) . .
S47 Ga13 S4 109.8(9) . .
S49 Ga13 S4 107.7(9) . .
S49 Ga13 S46 108.6(10) . .
S49 Ga13 S47 118.2(8) . .
S70 Cu13 S10 108.6(8) . .
S70 Cu13 S80 112.5(7) . .
S70 Cu13 S81 111.4(7) . .
S80 Cu13 S10 111.3(7) . .
S81 Cu13 S10 112.4(8) . .
S81 Cu13 S80 100.6(6) . .
Ga30 S15 Sn5 103.2(10) . .
S82 Cu15 S41 174.3(16) . 8_544
S26 Sn15 S28 112.2(10) . .
S26 Sn15 S56 111.6(10) . .
S56 Sn15 S28 112.7(10) . .
S82 Sn15 S26 107.6(12) . .
S82 Sn15 S28 102.7(11) . .
S82 Sn15 S56 109.5(11) . .
S21 Ga15 S52 116.7(8) . .
S21 Ga15 S57 111.6(10) . .
S42 Ga15 S21 108.8(9) . .
S42 Ga15 S52 108.8(10) . .
S42 Ga15 S57 101.9(10) . .
S52 Ga15 S57 108.1(9) . .
Ga23 S14 Sn33 105.3(9) . .
S71 Cu14 S75 104.6(8) . .
S71 Cu14 S78 112.0(8) . .
S78 Cu14 S75 113.7(8) . .
S81 Cu14 S71 115.7(7) . .
S81 Cu14 S75 111.1(7) . .
S81 Cu14 S78 100.0(6) . .
S37 Sn14 S22 103.3(9) . .
S54 Sn14 S22 109.7(8) . .
S54 Sn14 S37 109.1(8) . .
S60 Sn14 S22 111.2(7) . .
S60 Sn14 S37 109.6(7) . .
S60 Sn14 S54 113.5(7) . .
Ga25 S17 Sn4 103.1(10) . .
S19 Ga17 S23 108.1(10) . .
S19 Ga17 S52 118.1(9) . .
S19 Ga17 S55 108.2(8) . .
S23 Ga17 S55 107.7(9) . .
S52 Ga17 S23 107.2(9) . .
S52 Ga17 S55 107.1(9) . .
Cu6 S16 Ga6 103.9(7) . .
Ga16 S16 Cu6 107.2(8) . .
Ga16 S16 Ga6 107.7(7) . .
S87 Cu16 S88 173.8(13) . .
S16 Ga16 S18 107.1(9) . .
S62 Ga16 S16 118.2(7) . .
S62 Ga16 S18 107.6(8) . .
S62 Ga16 S63 112.6(9) . .
S63 Ga16 S16 108.3(8) . .
S63 Ga16 S18 101.5(9) . .
S45 Sn16 S42 112.0(10) . .
S55 Sn16 S42 110.2(10) . .
S55 Sn16 S45 112.9(10) . .
S55 Sn16 S86 107.3(12) . .
S86 Sn16 S42 108.9(12) . .
S86 Sn16 S45 105.3(12) . .
Ga16 S18 Sn44 103.5(9) . .
S4 Sn19 S33 103.8(9) . .
S23 Sn19 S4 107.3(9) . .
S23 Sn19 S33 108.2(9) . .
S59 Sn19 S4 111.4(7) . .
S59 Sn19 S23 112.5(7) . .
S59 Sn19 S33 113.1(8) . .
Ga17 S19 Cu1 107.3(8) . .
Ga17 S19 Ga2S 106.0(10) . .
Ga2S S19 Cu1 104.6(9) . .
Ga15 S21 Cu1A 104.5(8) . .
Ga2S S21 Cu1A 107.5(9) . .
Ga2S S21 Ga15 107.3(10) . .
S73 Ga21 S20 102.4(9) . .
S76 Ga21 S20 110.7(9) . .
S76 Ga21 S73 109.3(10) . .
S77 Ga21 S20 105.6(9) . .
S77 Ga21 S73 107.7(9) . .
S77 Ga21 S76 119.7(8) . .
S20 Sn20 S63 104.4(9) . .
S20 Sn20 S67 111.0(8) . .
S67 Sn20 S63 103.4(8) . .
S79 Sn20 S20 113.9(7) . .
S79 Sn20 S63 111.6(7) . .
S79 Sn20 S67 111.8(7) . .
Ga21 S20 Sn20 103.6(7) . .
Ga2S S22 Sn14 104.5(8) . .
S72 Sn22 S2 113.5(10) . .
S72 Sn22 S73 112.3(10) . .
S73 Sn22 S2 109.5(10) . .
S74 Sn22 S2 107.3(10) . .
S74 Sn22 S72 103.7(12) . .
S74 Sn22 S73 110.2(11) . .
Ga17 S23 Sn19 105.9(8) . .
S2 Ga23 S14 101.7(9) . .
S2 Ga23 S75 109.6(10) . .
S2 Ga23 S77 108.9(9) . .
S75 Ga23 S14 109.5(9) . .
S75 Ga23 S77 118.0(8) . .
S77 Ga23 S14 107.9(9) . .
Ga3 S24 Sn9 104.1(10) . .
S8 Ga24 S72 100.4(10) . .
S8 Ga24 S75 109.0(9) . .
S8 Ga24 S76 108.6(9) . .
S75 Ga24 S72 109.5(9) . .
S76 Ga24 S72 109.7(9) . .
S76 Ga24 S75 118.1(8) . .
Ga7 S25 Sn9 109.8(11) . .
S9 Ga25 S17 102.8(9) . .
S9 Ga25 S66 107.9(8) . .
S10 Ga25 S9 111.9(8) . .
S10 Ga25 S17 109.1(9) . .
S10 Ga25 S66 117.5(8) . .
S66 Ga25 S17 106.5(8) . .
Ga4 S27 Cu3 107.2(8) . .
Ga5 S27 Cu3 108.4(8) . .
Ga5 S27 Ga4 106.8(9) . .
S10 Ga27 S13 112.0(8) . .
S10 Ga27 S68 117.1(7) . .
S10 Ga27 S44 107.2(10) . .
S13 Ga27 S68 107.1(8) . .
S13 Ga27 S44 104.8(9) . .
S68 Ga27 S44 107.9(9) . .
Ga4 S26 Sn15 102.7(10) . .
S66 Ga26 S65 106.6(9) . .
S66 Ga26 S67 109.0(8) . .
S66 Ga26 S68 118.3(7) . .
S67 Ga26 S65 100.0(8) . .
S68 Ga26 S65 112.2(8) . .
S68 Ga26 S67 109.2(9) . .
Ga5 S28 Sn15 102.3(10) . .
S9 Sn28 S43 106.3(8) . .
S9 Sn28 S69 108.3(7) . .
S69 Sn28 S43 109.6(8) . .
S80 Sn28 S9 111.4(7) . .
S80 Sn28 S43 109.3(7) . .
S80 Sn28 S69 111.9(6) . .
Ga5 S29 Sn8 104.2(7) . .
S6 Ga29 S69 104.4(9) . .
S6 Ga29 S70 109.9(8) . .
S12 Ga29 S6 106.0(9) . .
S12 Ga29 S69 109.0(8) . .
S12 Ga29 S70 117.7(7) . .
S69 Ga29 S70 109.1(8) . .
S19 Ga2S S22 106.1(9) . .
S21 Ga2S S19 117.8(8) . .
S21 Ga2S S22 112.5(9) . .
S45 Ga2S S19 108.9(10) . .
S45 Ga2S S21 108.5(10) . .
S45 Ga2S S22 101.9(9) . .
Ga10 S31 Sn44 104.4(9) . .
S7 Ga31 S71 107.6(8) . .
S11 Ga31 S7 106.7(10) . .
S11 Ga31 S70 111.7(9) . .
S11 Ga31 S71 107.2(10) . .
S70 Ga31 S7 107.3(8) . .
S70 Ga31 S71 116.0(8) . .
Cu11 S30 Sn0A 105.6(9) . .
S3 Ga30 S12 109.9(9) . .
S3 Ga30 S15 103.8(10) . .
S3 Ga30 S71 106.2(9) . .
S12 Ga30 S15 107.2(9) . .
S12 Ga30 S71 118.8(8) . .
S71 Ga30 S15 110.0(10) . .
Ga2 S33 Sn19 102.9(8) . .
S3 Sn33 S5 105.5(9) . .
S3 Sn33 S14 107.3(8) . .
S3 Sn33 S78 111.9(7) . .
S14 Sn33 S5 108.9(9) . .
S78 Sn33 S5 111.1(7) . .
S78 Sn33 S14 111.9(7) . .
Sn1 S32 Cu2 105.5(8) . .
Ga2 S32 Sn1 107.4(9) . .
Ga2 S32 Cu2 107.3(8) . .
S7 Sn32 S8 106.1(8) . .
S7 Sn32 S13 111.3(8) . .
S8 Sn32 S13 107.0(8) . .
S81 Sn32 S7 110.5(7) . .
S81 Sn32 S8 110.3(7) . .
S81 Sn32 S13 111.3(6) . .
Ga2 S34 Sn2 102.0(10) . .
Sn1 S35 Ga3 104.4(8) . .
Sn1 S35 Cu12 107.5(8) . .
Cu12 S35 Ga3 105.3(8) . .
Ga6 S39 Sn44 103.9(9) . .
Cu11 S38 Cu3 106.2(8) . .
Ga12 S38 Cu3 105.3(8) . .
Ga12 S38 Cu11 104.3(8) . .
Ga12 S37 Sn14 106.7(9) . .
Sn1 S36 Sn8 108.7(8) . .
Ga12 S40 Sn0A 103.6(9) . .
Cu15 S41 Sn44 90.2(12) 6 .
Ga15 S42 Sn16 102.2(11) . .
Ga6 S43 Sn28 104.8(8) . .
S18 Sn44 S39 111.6(8) . .
S31 Sn44 S18 111.2(10) . .
S31 Sn44 S39 112.3(9) . .
S31 Sn44 S41 110.0(10) . .
S41 Sn44 S18 105.8(10) . .
S41 Sn44 S39 105.5(10) . .
Ga2S S45 Sn16 103.8(10) . .
Ga13 S46 Sn0A 106.3(10) . .
Cu1 S47 Ga12 106.7(8) . .
Cu1 S47 Ga13 106.7(9) . .
Ga13 S47 Ga12 104.5(9) . .
Cu11 S48 Sn8 103.8(6) . .
Cu11 S49 Cu2 106.4(8) . .
Cu11 S49 Ga13 107.3(8) . .
Ga13 S49 Cu2 105.6(8) . .
Sn1 S50 Sn2 104.4(9) . .
Ga2 S51 Cu0A 106.5(9) . .
Ga3 S51 Ga2 107.2(9) . .
Ga3 S51 Cu0A 108.3(9) . .
Ga15 S52 Cu0A 105.5(9) . .
Ga17 S52 Cu0A 107.6(9) . .
Ga17 S52 Ga15 105.4(9) . .
Ga4 S53 Cu1A 104.2(9) . .
Ga7 S53 Ga4 107.2(9) . .
Ga7 S53 Cu1A 107.2(9) . .
Ga4 S54 Sn14 103.2(8) . .
Sn16 S55 Ga17 105.1(10) . .
Ga7 S56 Sn15 102.4(9) . .
Ga15 S57 Sn9 103.2(9) . .
Cu0A S58 Sn9 104.4(7) . .
Cu0A S58 Cu12 114.0(7) . .
Cu1A S58 Sn9 103.3(6) . .
Cu1A S58 Cu0A 116.1(8) . .
Cu1A S58 Cu12 114.4(7) . .
Cu12 S58 Sn9 102.4(7) . .
Cu1 S59 Cu0A 112.8(7) . .
Cu2 S59 Cu1 113.6(7) . .
Cu2 S59 Cu0A 113.0(8) . .
Cu2 S59 Sn19 106.7(7) . .
Sn19 S59 Cu1 106.0(7) . .
Sn19 S59 Cu0A 103.6(7) . .
Cu1 S60 Cu3 114.7(7) . .
Cu1 S60 Cu1A 113.5(7) . .
Cu1 S60 Sn14 105.6(7) . .
Cu3 S60 Cu1A 112.6(8) . .
Cu3 S60 Sn14 104.6(6) . .
Cu1A S60 Sn14 104.5(6) . .
Cu2 S61 Sn8 104.7(6) . .
Cu3 S61 Cu2 113.1(7) . .
Cu3 S61 Sn8 105.5(6) . .
Cu12 S61 Cu2 112.8(7) . .
Cu12 S61 Cu3 113.7(7) . .
Cu12 S61 Sn8 106.2(7) . .
Ga10 S62 Cu4 105.2(8) . .
Ga16 S62 Cu4 104.6(8) . .
Ga16 S62 Ga10 108.3(10) . .
Ga16 S63 Sn20 102.8(8) . .
Cu7 S64 Ga6 107.3(7) . .
Cu7 S64 Ga10 107.7(9) . .
Ga10 S64 Ga6 107.1(8) . .
Ga26 S65 Sn4 100.4(9) . .
Ga25 S66 Cu6 105.7(7) . .
Ga26 S66 Cu6 104.1(9) . .
Ga26 S66 Ga25 106.4(8) . .
Ga26 S67 Sn20 103.2(7) . .
Cu5 S68 Ga27 107.2(8) . .
Cu5 S68 Ga26 106.8(8) . .
Ga27 S68 Ga26 104.1(9) . .
Ga29 S69 Sn28 104.8(8) . .
Cu13 S70 Ga29 106.9(8) . .
Cu13 S70 Ga31 109.2(8) . .
Ga31 S70 Ga29 104.4(8) . .
Cu14 S71 Ga31 105.3(8) . .
Cu14 S71 Ga30 108.5(10) . .
Ga30 S71 Ga31 104.2(9) . .
Ga24 S72 Sn22 100.9(12) . .
Ga21 S73 Sn22 101.8(9) . .
Cu9 S74 Sn22 89.0(12) 3 .
Ga23 S75 Cu14 105.3(9) . .
Ga23 S75 Ga24 106.0(9) . .
Ga24 S75 Cu14 106.8(8) . .
Ga21 S76 Cu5 104.3(9) . .
Ga24 S76 Cu5 106.7(8) . .
Ga24 S76 Ga21 104.9(9) . .
Ga21 S77 Cu4 105.7(8) . .
Ga21 S77 Ga23 104.8(9) . .
Ga23 S77 Cu4 104.6(8) . .
Cu4 S78 Cu7 116.3(8) . .
Cu4 S78 Cu14 112.8(8) . .
Cu4 S78 Sn33 104.9(7) . .
Cu7 S78 Cu14 113.3(8) . .
Cu7 S78 Sn33 104.4(7) . .
Cu14 S78 Sn33 103.4(7) . .
Cu4 S79 Sn20 103.7(6) . .
Cu5 S79 Cu4 113.1(8) . .
Cu5 S79 Sn20 103.4(6) . .
Cu6 S79 Cu4 113.6(7) . .
Cu6 S79 Cu5 115.2(7) . .
Cu6 S79 Sn20 106.4(7) . .
Cu6 S80 Cu7 113.1(7) . .
Cu6 S80 Cu13 112.4(7) . .
Cu6 S80 Sn28 106.9(7) . .
Cu7 S80 Cu13 113.6(7) . .
Cu7 S80 Sn28 105.7(7) . .
Cu13 S80 Sn28 104.3(7) . .
Cu5 S81 Cu13 113.8(7) . .
Cu5 S81 Cu14 114.5(7) . .
Cu5 S81 Sn32 104.6(7) . .
Cu13 S81 Sn32 104.2(6) . .
Cu14 S81 Cu13 112.7(7) . .
Cu14 S81 Sn32 105.7(7) . .
Cu15 S82 Sn15 94.1(14) . .
Cu10 S84 Sn5 93.4(12) 6_554 .
Ga3 S83 Sn2 105.1(10) . .
Cu10 S85 Sn0A 89.2(13) . .
Cu9 S86 Sn16 97.3(14) . .
Cu16 S87 Sn4 95.6(14) . .
Cu16 S88 Sn2 97.6(13) . 9_554
Sn4 S44 Ga27 105.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S19 2.35(2) .
Cu1 S47 2.28(2) .
Cu1 S59 2.303(18) .
Cu1 S60 2.251(17) .
S1 Ga5 2.32(2) .
S1 Ga7 2.31(2) .
S1 Cu12 2.33(2) .
Sn0A S30 2.37(2) .
Sn0A S40 2.39(3) .
Sn0A S46 2.32(3) .
Sn0A S85 2.41(3) .
Sn1 S32 2.28(2) .
Sn1 S35 2.273(19) .
Sn1 S36 2.22(2) .
Sn1 S50 2.32(2) .
Ga2 S33 2.34(3) .
Ga2 S32 2.26(2) .
Ga2 S34 2.29(2) .
Ga2 S51 2.27(2) .
Sn2 S34 2.44(3) .
Sn2 S50 2.35(3) .
Sn2 S83 2.34(3) .
Sn2 S88 2.34(3) 5
Cu2 S32 2.336(18) .
Cu2 S49 2.37(2) .
Cu2 S59 2.264(17) .
Cu2 S61 2.301(16) .
S2 Sn22 2.46(3) .
S2 Ga23 2.28(3) .
Ga3 S24 2.32(3) .
Ga3 S35 2.35(2) .
Ga3 S51 2.24(3) .
Ga3 S83 2.27(2) .
Cu3 S27 2.289(19) .
Cu3 S38 2.33(2) .
Cu3 S60 2.268(17) .
Cu3 S61 2.279(16) .
S3 Ga30 2.25(2) .
S3 Sn33 2.34(2) .
S4 Ga13 2.37(2) .
S4 Sn19 2.39(3) .
Sn4 S17 2.41(3) .
Sn4 S65 2.42(3) .
Sn4 S87 2.30(3) .
Sn4 S44 2.31(3) .
Ga4 S27 2.29(2) .
Ga4 S26 2.34(2) .
Ga4 S53 2.31(2) .
Ga4 S54 2.34(3) .
Cu4 S62 2.43(2) .
Cu4 S77 2.34(2) .
Cu4 S78 2.233(18) .
Cu4 S79 2.307(17) .
S5 Ga10 2.31(2) .
S5 Sn33 2.43(2) .
Ga5 S27 2.24(2) .
Ga5 S28 2.32(2) .
Ga5 S29 2.34(2) .
Cu5 S68 2.293(19) .
Cu5 S76 2.34(2) .
Cu5 S79 2.266(17) .
Cu5 S81 2.272(17) .
Sn5 S6 2.38(3) .
Sn5 S11 2.26(3) .
Sn5 S15 2.39(3) .
Sn5 S84 2.30(3) .
Cu6 S16 2.321(17) .
Cu6 S66 2.384(18) .
Cu6 S79 2.260(19) .
Cu6 S80 2.245(17) .
Ga6 S16 2.339(18) .
Ga6 S39 2.28(2) .
Ga6 S43 2.24(2) .
Ga6 S64 2.30(2) .
S6 Ga29 2.291(19) .
Ga7 S25 2.10(3) .
Ga7 S53 2.21(3) .
Ga7 S56 2.36(2) .
Cu7 S12 2.411(19) .
Cu7 S64 2.28(2) .
Cu7 S78 2.283(19) .
Cu7 S80 2.272(16) .
S7 Ga31 2.31(2) .
S7 Sn32 2.38(2) .
Sn9 S24 2.42(2) .
Sn9 S25 2.42(3) .
Sn9 S57 2.40(2) .
Sn9 S58 2.401(17) .
Cu9 S74 2.18(4) 2
Cu9 S86 2.14(4) .
S9 Ga25 2.26(2) .
S9 Sn28 2.387(19) .
Sn8 S29 2.365(19) .
Sn8 S36 2.343(19) .
Sn8 S48 2.392(17) .
Sn8 S61 2.305(14) .
Cu0A S51 2.303(19) .
Cu0A S52 2.34(2) .
Cu0A S58 2.272(19) .
Cu0A S59 2.30(2) .
S8 Ga24 2.23(2) .
S8 Sn32 2.43(2) .
Ga10 S31 2.30(2) .
Ga10 S62 2.29(2) .
Ga10 S64 2.29(2) .
Cu10 S84 2.14(4) 8_545
Cu10 S85 2.26(4) .
S10 Cu13 2.39(2) .
S10 Ga25 2.20(2) .
S10 Ga27 2.27(2) .
Cu11 S30 2.29(2) .
Cu11 S38 2.33(2) .
Cu11 S48 2.33(2) .
Cu11 S49 2.26(2) .
Cu1A S21 2.356(19) .
Cu1A S53 2.38(2) .
Cu1A S58 2.228(18) .
Cu1A S60 2.309(18) .
S11 Ga31 2.27(2) .
Cu12 S35 2.285(19) .
Cu12 S58 2.284(18) .
Cu12 S61 2.269(17) .
Ga12 S38 2.32(2) .
Ga12 S37 2.23(3) .
Ga12 S40 2.32(2) .
Ga12 S47 2.33(2) .
S12 Ga29 2.28(2) .
S12 Ga30 2.27(2) .
S13 Ga27 2.29(2) .
S13 Sn32 2.43(2) .
Ga13 S46 2.27(2) .
Ga13 S47 2.29(2) .
Ga13 S49 2.27(2) .
Cu13 S70 2.299(19) .
Cu13 S80 2.316(18) .
Cu13 S81 2.302(18) .
S15 Ga30 2.30(2) .
Cu15 S41 2.24(4) 8_544
Cu15 S82 2.18(4) .
Sn15 S26 2.37(3) .
Sn15 S28 2.39(3) .
Sn15 S56 2.38(3) .
Sn15 S82 2.28(3) .
Ga15 S21 2.30(2) .
Ga15 S42 2.29(2) .
Ga15 S52 2.33(2) .
Ga15 S57 2.38(3) .
S14 Ga23 2.32(2) .
S14 Sn33 2.39(2) .
Cu14 S71 2.28(2) .
Cu14 S75 2.34(2) .
Cu14 S78 2.30(2) .
Cu14 S81 2.274(17) .
Sn14 S22 2.412(19) .
Sn14 S37 2.40(2) .
Sn14 S54 2.39(2) .
Sn14 S60 2.333(15) .
S17 Ga25 2.33(2) .
Ga17 S19 2.28(2) .
Ga17 S23 2.29(3) .
Ga17 S52 2.28(3) .
Ga17 S55 2.39(2) .
S16 Ga16 2.28(2) .
Cu16 S87 2.03(4) .
Cu16 S88 2.07(4) .
Ga16 S18 2.33(2) .
Ga16 S62 2.24(2) .
Ga16 S63 2.27(2) .
Sn16 S42 2.44(3) .
Sn16 S45 2.40(3) .
Sn16 S55 2.22(3) .
Sn16 S86 2.31(3) .
S18 Sn44 2.36(3) .
Sn19 S23 2.38(2) .
Sn19 S33 2.40(2) .
Sn19 S59 2.295(16) .
S19 Ga2S 2.29(2) .
S21 Ga2S 2.26(3) .
Ga21 S20 2.36(2) .
Ga21 S73 2.33(2) .
Ga21 S76 2.32(2) .
Ga21 S77 2.28(2) .
Sn20 S20 2.36(2) .
Sn20 S63 2.46(2) .
Sn20 S67 2.42(2) .
Sn20 S79 2.344(15) .
S22 Ga2S 2.30(2) .
Sn22 S72 2.43(3) .
Sn22 S73 2.44(3) .
Sn22 S74 2.39(3) .
Ga23 S75 2.30(2) .
Ga23 S77 2.32(2) .
Ga24 S72 2.32(3) .
Ga24 S75 2.31(2) .
Ga24 S76 2.27(2) .
Ga25 S66 2.30(2) .
Ga27 S68 2.31(2) .
Ga27 S44 2.35(2) .
Ga26 S65 2.36(2) .
Ga26 S66 2.30(2) .
Ga26 S67 2.33(2) .
Ga26 S68 2.32(2) .
Sn28 S43 2.46(2) .
Sn28 S69 2.41(2) .
Sn28 S80 2.329(18) .
Ga29 S69 2.31(2) .
Ga29 S70 2.34(2) .
Ga2S S45 2.24(2) .
S31 Sn44 2.35(3) .
Ga31 S70 2.30(2) .
Ga31 S71 2.36(2) .
Ga30 S71 2.29(2) .
Sn33 S78 2.356(16) .
Sn32 S81 2.350(16) .
S39 Sn44 2.39(3) .
S41 Sn44 2.35(2) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.29(4)
2 0.71(4)
