#------------------------------------------------------------------------------
#$Date: 2017-07-25 07:13:42 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228735.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_7228735
loop_
_publ_author_name
'Wang, Hongxiang'
'Yang, Huajun'
'Wang, Wei'
'Xue, Chaozhuang'
'Zhang, Yingying'
'Luo, Min'
'Hu, Dandan'
'Lin, Jian'
'Li, Dong-Sheng'
'Wu, Tao'
_publ_section_title
;
 Assembly of Supertetrahedral Cluster into Cu-In-S Superlattice via
 Unprecedented Vertex-Edge Connection Mode
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00849J
_journal_year                    2017
_chemical_formula_sum            'C77 H190.2 Cu5 Ge0 In30 N11 O7.1 S53'
_chemical_formula_weight         6845.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.1467(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.4954(18)
_cell_length_b                   19.3412(11)
_cell_length_c                   35.425(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.43
_cell_volume                     20775(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0879
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            171721
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T.(1995).'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             12996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;                          
 Disordered solvents including 11 protonated 3,5-DMP (C7NH16) molecules and 7.1 water molecules (H2O) have been removed from each formula unit by the SQUEEZE process.
;
_refine_diff_density_max         1.750
_refine_diff_density_min         -2.853
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Flack x determined using 8135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         47051
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                23545
_reflns_number_total             47051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00849j2.cif
_cod_data_source_block           CIS27
_cod_original_formula_sum        'C77 H190.20 Cu5 Ge0 In30 N11 O7.10 S53'
_cod_database_code               7228735
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.14834(5) 1.35553(8) 0.19292(5) 0.0386(4) Uani 1 1 d . . .
In2 In 0.24253(5) 1.26026(8) 0.18721(5) 0.0334(4) Uani 1 1 d . . .
In3 In 0.14251(5) 1.15741(8) 0.18876(5) 0.0413(4) Uani 1 1 d . . .
In4 In 0.22180(6) 1.26375(8) 0.29157(5) 0.0408(4) Uani 1 1 d . . .
In5 In 0.34766(5) 1.16645(7) 0.19486(5) 0.0271(3) Uani 1 1 d . . .
In7 In 0.14416(4) 0.95725(7) 0.19523(5) 0.0294(4) Uani 1 1 d . . .
In10 In 0.29877(5) 1.17160(8) 0.39318(4) 0.0317(4) Uani 1 1 d . . .
In12 In 0.44256(5) 1.06384(7) 0.19219(4) 0.0278(3) Uani 1 1 d . . .
In14 In 0.14665(5) 0.75892(8) 0.19858(5) 0.0328(4) Uani 1 1 d . . .
In19 In 0.37812(5) 1.07919(8) 0.49342(5) 0.0363(4) Uani 1 1 d . . .
In20 In 0.45714(5) 0.98311(8) 0.59053(4) 0.0337(4) Uani 1 1 d . . .
In21 In 0.48411(5) 0.97685(8) 0.49486(4) 0.0350(4) Uani 1 1 d . . .
In22 In 0.38206(5) 0.87149(8) 0.49543(5) 0.0356(4) Uani 1 1 d . . .
In23 In 0.50745(4) 0.97515(8) 0.39750(4) 0.0294(4) Uani 1 1 d . . .
In25 In 0.30491(5) 0.76624(7) 0.40126(4) 0.0290(3) Uani 1 1 d . . .
In27 In 0.52843(5) 0.97127(8) 0.29906(4) 0.0325(4) Uani 1 1 d . . .
In29 In 0.23150(5) 0.65914(8) 0.30422(5) 0.0365(4) Uani 1 1 d . . .
In30 In 0.35231(5) 0.75512(7) 0.20184(5) 0.0281(3) Uani 1 1 d . . .
In31 In 0.44980(5) 0.85903(8) 0.19782(5) 0.0293(4) Uani 1 1 d . . .
In32 In 0.55017(5) 0.95611(7) 0.20106(5) 0.0290(4) Uani 1 1 d . . .
In33 In 0.25356(5) 0.65632(8) 0.20246(5) 0.0320(4) Uani 1 1 d . . .
In34 In 0.15467(5) 0.55958(8) 0.20946(5) 0.0324(4) Uani 1 1 d . . .
Cu1 Cu 0.32476(8) 0.96445(12) 0.29611(7) 0.0235(5) Uani 1 1 d . . .
In6 In 0.24819(5) 1.05846(8) 0.19469(5) 0.0223(4) Uani 0.6667 1 d P A 1
In8 In 0.32323(5) 1.16459(8) 0.29281(5) 0.0264(4) Uani 0.6667 1 d P A 1
In9 In 0.22394(5) 1.06024(8) 0.29336(5) 0.0265(4) Uani 0.6667 1 d P A 1
In11 In 0.34736(5) 0.96205(9) 0.19825(5) 0.0278(4) Uani 0.6667 1 d P A 1
In13 In 0.24946(5) 0.85912(7) 0.19900(5) 0.0175(3) Uani 0.6667 1 d P A 1
In15 In 0.22656(5) 0.86456(8) 0.29901(5) 0.0286(4) Uani 0.6667 1 d P A 1
In16 In 0.42343(5) 1.06945(8) 0.29516(5) 0.0228(4) Uani 0.6667 1 d P A 1
In17 In 0.40085(5) 1.07159(8) 0.39196(5) 0.0252(4) Uani 0.6667 1 d P A 1
In18 In 0.30163(5) 0.96847(9) 0.39405(5) 0.0265(4) Uani 0.6667 1 d P A 1
In24 In 0.40474(5) 0.86982(9) 0.39669(5) 0.0270(4) Uani 0.6667 1 d P A 1
In26 In 0.42683(5) 0.86762(8) 0.29949(5) 0.0181(4) Uani 0.6667 1 d P A 1
In28 In 0.32868(5) 0.76553(8) 0.30175(5) 0.0274(4) Uani 0.6667 1 d P A 1
Cu2 Cu 0.24819(5) 1.05846(8) 0.19469(5) 0.0223(4) Uani 0.3333 1 d P A 2
Cu3 Cu 0.32323(5) 1.16459(8) 0.29281(5) 0.0264(4) Uani 0.3333 1 d P A 2
Cu4 Cu 0.22394(5) 1.06024(8) 0.29336(5) 0.0265(4) Uani 0.3333 1 d P A 2
Cu5 Cu 0.34736(5) 0.96205(9) 0.19825(5) 0.0278(4) Uani 0.3333 1 d P A 2
Cu6 Cu 0.24946(5) 0.85912(7) 0.19900(5) 0.0175(3) Uani 0.3333 1 d P A 2
Cu7 Cu 0.22656(5) 0.86456(8) 0.29901(5) 0.0286(4) Uani 0.3333 1 d P A 2
Cu8 Cu 0.42343(5) 1.06945(8) 0.29516(5) 0.0228(4) Uani 0.3333 1 d P A 2
Cu9 Cu 0.40085(5) 1.07159(8) 0.39196(5) 0.0252(4) Uani 0.3333 1 d P A 2
Cu10 Cu 0.30163(5) 0.96847(9) 0.39405(5) 0.0265(4) Uani 0.3333 1 d P A 2
Cu13 Cu 0.32868(5) 0.76553(8) 0.30175(5) 0.0274(4) Uani 0.3333 1 d P A 2
Cu11 Cu 0.40474(5) 0.86982(9) 0.39669(5) 0.0270(4) Uani 0.3333 1 d P A 2
Cu12 Cu 0.42683(5) 0.86762(8) 0.29949(5) 0.0181(4) Uani 0.3333 1 d P A 2
S1 S 0.0969(2) 1.2589(3) 0.1653(2) 0.0535(17) Uani 1 1 d . . .
S2 S 0.19920(18) 1.3621(3) 0.16077(17) 0.0371(13) Uani 1 1 d . . .
S3 S 0.1778(3) 1.3663(3) 0.2679(2) 0.070(2) Uani 1 1 d . . .
S4 S 0.30087(16) 1.2660(3) 0.16394(16) 0.0300(12) Uani 1 1 d . . .
S5 S 0.19900(17) 1.1549(2) 0.16143(15) 0.0309(12) Uani 1 1 d . . .
S6 S 0.09617(17) 1.0563(3) 0.16517(19) 0.0404(14) Uani 1 1 d . . .
S7 S 0.27931(17) 1.2678(3) 0.26520(16) 0.0321(12) Uani 1 1 d . . .
S8 S 0.17512(18) 1.1589(3) 0.26634(17) 0.0356(13) Uani 1 1 d . . .
S9 S 0.2510(2) 1.2702(3) 0.36665(17) 0.0472(16) Uani 1 1 d . . .
S10 S 0.30263(16) 1.0601(2) 0.16744(14) 0.0231(11) Uani 1 1 d . . .
S11 S 0.40245(17) 1.1698(2) 0.16699(16) 0.0305(12) Uani 1 1 d . . .
S12 S 0.20196(14) 0.9572(2) 0.16813(14) 0.0206(10) Uani 1 1 d . . .
S13 S 0.09856(16) 0.8559(3) 0.16956(17) 0.0351(13) Uani 1 1 d . . .
S14 S 0.38201(16) 1.1738(2) 0.27128(15) 0.0258(11) Uani 1 1 d . . .
S15 S 0.28104(16) 1.0604(2) 0.26952(15) 0.0259(11) Uani 1 1 d . . .
S16 S 0.17628(15) 0.9603(2) 0.27206(15) 0.0268(11) Uani 1 1 d . . .
S17 S 0.35729(16) 1.1746(2) 0.36788(15) 0.0268(11) Uani 1 1 d . . .
S18 S 0.25248(16) 1.0657(3) 0.36822(15) 0.0301(12) Uani 1 1 d . . .
S19 S 0.3300(2) 1.1779(3) 0.46840(16) 0.0443(15) Uani 1 1 d . . .
S20 S 0.45951(16) 1.0787(2) 0.36979(15) 0.0254(11) Uani 1 1 d . . .
S21 S 0.35798(16) 0.9678(3) 0.36865(14) 0.0271(12) Uani 1 1 d . . .
S22 S 0.25521(15) 0.8673(3) 0.37360(15) 0.0270(11) Uani 1 1 d . . .
S23 S 0.37936(14) 0.9672(2) 0.27156(15) 0.0237(11) Uani 1 1 d . . .
S24 S 0.48011(15) 1.0728(2) 0.26940(15) 0.0261(11) Uani 1 1 d . . .
S25 S 0.28278(16) 0.8643(2) 0.27430(15) 0.0266(11) Uani 1 1 d . . .
S26 S 0.18146(16) 0.7605(3) 0.27582(16) 0.0310(12) Uani 1 1 d . . .
S27 S 0.30524(15) 0.8589(2) 0.17228(14) 0.0229(11) Uani 1 1 d . . .
S28 S 0.39903(15) 0.9577(3) 0.16704(15) 0.0262(11) Uani 1 1 d . . .
S29 S 0.49963(15) 1.0558(2) 0.16582(15) 0.0246(11) Uani 1 1 d . . .
S30 S 0.20366(15) 0.7563(2) 0.17070(15) 0.0255(11) Uani 1 1 d . . .
S31 S 0.10317(16) 0.6534(3) 0.17765(17) 0.0350(13) Uani 1 1 d . . .
S32 S 0.43616(16) 1.0813(3) 0.46753(14) 0.0298(12) Uani 1 1 d . . .
S33 S 0.33206(16) 0.9736(3) 0.46976(15) 0.0315(12) Uani 1 1 d . . .
S34 S 0.41330(18) 1.0896(3) 0.56916(16) 0.0404(14) Uani 1 1 d . . .
S35 S 0.41095(17) 0.8797(3) 0.57104(15) 0.0343(13) Uani 1 1 d . . .
S36 S 0.51776(16) 0.9811(3) 0.57001(15) 0.0375(14) Uani 1 1 d . . .
S37 S 0.54242(17) 0.9804(3) 0.47270(16) 0.0418(15) Uani 1 1 d . . .
S38 S 0.44190(17) 0.8666(3) 0.47197(15) 0.0335(13) Uani 1 1 d . . .
S39 S 0.34078(18) 0.7655(3) 0.47675(15) 0.0371(13) Uani 1 1 d . . .
S40 S 0.46379(15) 0.8662(2) 0.37489(14) 0.0241(11) Uani 1 1 d . . .
S41 S 0.56492(16) 0.9792(3) 0.37321(16) 0.0386(14) Uani 1 1 d . . .
S42 S 0.36346(15) 0.7642(2) 0.37584(15) 0.0254(11) Uani 1 1 d . . .
S43 S 0.26206(18) 0.6606(3) 0.37935(15) 0.0364(13) Uani 1 1 d . . .
S44 S 0.48587(15) 0.8627(3) 0.27589(16) 0.0306(12) Uani 1 1 d . . .
S45 S 0.38744(15) 0.7592(2) 0.27912(14) 0.0223(11) Uani 1 1 d . . .
S46 S 0.58521(16) 0.9786(3) 0.27469(16) 0.0407(15) Uani 1 1 d . . .
S47 S 0.29049(16) 0.6560(2) 0.27998(16) 0.0301(12) Uani 1 1 d . . .
S48 S 0.1868(2) 0.5562(3) 0.28467(18) 0.0481(16) Uani 1 1 d . . .
S49 S 0.30853(17) 0.6529(3) 0.17559(17) 0.0333(13) Uani 1 1 d . . .
S50 S 0.40928(17) 0.7522(3) 0.17696(17) 0.0347(13) Uani 1 1 d . . .
S51 S 0.51004(17) 0.8500(3) 0.17772(17) 0.0351(13) Uani 1 1 d . . .
S52 S 0.60380(14) 0.9634(2) 0.17059(14) 0.0227(10) Uani 1 1 d . . .
S53 S 0.20995(15) 0.5516(2) 0.18153(16) 0.0280(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
S3 In1 S2 118.1(2) . .
S3 In1 S1 113.2(3) . .
S2 In1 S1 111.6(2) . .
S3 In1 S52 100.76(18) . 3_455
S2 In1 S52 104.64(16) . 3_455
S1 In1 S52 106.75(18) . 3_455
S2 In2 S4 105.77(17) . .
S2 In2 S5 111.97(18) . .
S4 In2 S5 110.51(18) . .
S2 In2 S7 108.43(18) . .
S4 In2 S7 106.40(18) . .
S5 In2 S7 113.34(17) . .
S1 In3 S6 108.7(2) . .
S1 In3 S5 111.18(19) . .
S6 In3 S5 109.63(19) . .
S1 In3 S8 106.7(2) . .
S6 In3 S8 107.9(2) . .
S5 In3 S8 112.58(18) . .
S3 In4 S9 104.1(2) . .
S3 In4 S7 107.6(2) . .
S9 In4 S7 113.5(2) . .
S3 In4 S8 110.5(2) . .
S9 In4 S8 109.7(2) . .
S7 In4 S8 111.25(17) . .
S11 In5 S4 104.48(17) . .
S11 In5 S14 111.49(17) . .
S4 In5 S14 111.19(17) . .
S11 In5 S10 107.51(17) . .
S4 In5 S10 108.11(17) . .
S14 In5 S10 113.58(15) . .
S13 In7 S6 106.26(18) . .
S13 In7 S16 110.17(18) . .
S6 In7 S16 111.15(19) . .
S13 In7 S12 108.93(17) . .
S6 In7 S12 107.90(17) . .
S16 In7 S12 112.22(15) . .
S9 In10 S19 107.14(19) . .
S9 In10 S17 109.66(19) . .
S19 In10 S17 111.02(19) . .
S9 In10 S18 107.6(2) . .
S19 In10 S18 110.23(19) . .
S17 In10 S18 111.06(16) . .
S11 In12 S28 115.21(17) . .
S11 In12 S29 108.31(17) . .
S28 In12 S29 104.27(16) . .
S11 In12 S24 106.90(17) . .
S28 In12 S24 113.75(16) . .
S29 In12 S24 108.10(16) . .
S13 In14 S31 108.60(17) . .
S13 In14 S26 112.23(18) . .
S31 In14 S26 106.69(18) . .
S13 In14 S30 109.48(18) . .
S31 In14 S30 108.79(17) . .
S26 In14 S30 110.94(16) . .
S19 In19 S34 105.93(19) . .
S19 In19 S32 110.92(19) . .
S34 In19 S32 108.54(18) . .
S19 In19 S33 107.8(2) . .
S34 In19 S33 112.33(18) . .
S32 In19 S33 111.21(17) . .
S36 In20 S35 114.31(19) . .
S36 In20 S34 112.80(19) . .
S35 In20 S34 112.07(19) . .
S36 In20 S29 98.19(16) . 2_575
S35 In20 S29 93.39(16) . 2_575
S34 In20 S29 124.48(17) . 2_575
S37 In21 S36 107.29(18) . .
S37 In21 S38 110.24(19) . .
S36 In21 S38 108.80(18) . .
S37 In21 S32 109.17(19) . .
S36 In21 S32 108.74(18) . .
S38 In21 S32 112.45(17) . .
S39 In22 S35 105.76(18) . .
S39 In22 S38 109.16(19) . .
S35 In22 S38 111.82(18) . .
S39 In22 S33 110.84(19) . .
S35 In22 S33 103.92(18) . .
S38 In22 S33 114.90(17) . .
S37 In23 S41 107.74(18) . .
S37 In23 S20 109.27(19) . .
S41 In23 S20 108.08(18) . .
S37 In23 S40 109.45(18) . .
S41 In23 S40 111.06(18) . .
S20 In23 S40 111.15(16) . .
S39 In25 S43 107.26(17) . .
S39 In25 S42 107.63(18) . .
S43 In25 S42 108.76(18) . .
S39 In25 S22 112.03(18) . .
S43 In25 S22 109.28(18) . .
S42 In25 S22 111.72(15) . .
S41 In27 S46 106.17(18) . .
S41 In27 S44 111.93(19) . .
S46 In27 S44 111.28(19) . .
S41 In27 S24 110.65(18) . .
S46 In27 S24 105.97(18) . .
S44 In27 S24 110.60(16) . .
S48 In29 S43 104.32(18) . .
S48 In29 S47 111.76(19) . .
S43 In29 S47 110.93(18) . .
S48 In29 S26 107.8(2) . .
S43 In29 S26 109.44(19) . .
S47 In29 S26 112.28(16) . .
S49 In30 S50 106.62(17) . .
S49 In30 S45 112.27(17) . .
S50 In30 S45 108.99(18) . .
S49 In30 S27 109.11(17) . .
S50 In30 S27 108.79(17) . .
S45 In30 S27 110.92(15) . .
S50 In31 S51 106.24(17) . .
S50 In31 S28 109.47(18) . .
S51 In31 S28 115.42(18) . .
S50 In31 S44 107.90(19) . .
S51 In31 S44 104.85(17) . .
S28 In31 S44 112.51(16) . .
S51 In32 S46 118.2(2) . .
S51 In32 S52 107.71(16) . .
S46 In32 S52 110.80(16) . .
S51 In32 S29 108.90(18) . .
S46 In32 S29 108.37(19) . .
S52 In32 S29 101.57(15) . .
S49 In33 S53 108.60(17) . .
S49 In33 S47 109.36(18) . .
S53 In33 S47 106.75(16) . .
S49 In33 S30 108.80(17) . .
S53 In33 S30 108.03(16) . .
S47 In33 S30 115.12(16) . .
S48 In34 S31 115.4(2) . .
S48 In34 S53 112.65(19) . .
S31 In34 S53 111.72(18) . .
S48 In34 S52 117.86(17) . 3_445
S31 In34 S52 96.71(16) . 3_445
S53 In34 S52 100.70(16) . 3_445
S15 Cu1 S25 110.22(19) . .
S15 Cu1 S21 110.6(2) . .
S25 Cu1 S21 109.17(19) . .
S15 Cu1 S23 106.96(19) . .
S25 Cu1 S23 110.75(19) . .
S21 Cu1 S23 109.14(19) . .
S10 In6 S15 111.97(17) . .
S10 In6 S12 108.92(16) . .
S15 In6 S12 111.00(16) . .
S10 In6 S5 105.58(17) . .
S15 In6 S5 114.89(17) . .
S12 In6 S5 103.99(17) . .
S15 In8 S14 113.32(17) . .
S15 In8 S17 112.33(17) . .
S14 In8 S17 106.04(17) . .
S15 In8 S7 112.67(18) . .
S14 In8 S7 104.45(17) . .
S17 In8 S7 107.44(17) . .
S15 In9 S18 112.65(18) . .
S15 In9 S16 114.30(17) . .
S18 In9 S16 106.24(17) . .
S15 In9 S8 111.39(18) . .
S18 In9 S8 106.55(18) . .
S16 In9 S8 105.11(18) . .
S23 In11 S10 112.05(17) . .
S23 In11 S27 112.19(17) . .
S10 In11 S27 109.61(17) . .
S23 In11 S28 115.29(16) . .
S10 In11 S28 104.61(17) . .
S27 In11 S28 102.40(16) . .
S25 In13 S12 111.92(17) . .
S25 In13 S27 111.07(17) . .
S12 In13 S27 107.00(16) . .
S25 In13 S30 113.61(16) . .
S12 In13 S30 105.92(16) . .
S27 In13 S30 106.91(16) . .
S25 In15 S22 113.26(17) . .
S25 In15 S16 112.53(17) . .
S22 In15 S16 107.72(17) . .
S25 In15 S26 110.28(18) . .
S22 In15 S26 106.86(17) . .
S16 In15 S26 105.78(17) . .
S14 In16 S23 113.22(17) . .
S14 In16 S20 105.74(17) . .
S23 In16 S20 113.14(17) . .
S14 In16 S24 105.83(17) . .
S23 In16 S24 110.79(16) . .
S20 In16 S24 107.65(17) . .
S21 In17 S17 112.76(17) . .
S21 In17 S20 112.78(17) . .
S17 In17 S20 107.04(17) . .
S21 In17 S32 112.56(17) . .
S17 In17 S32 105.34(17) . .
S20 In17 S32 105.78(17) . .
S18 In18 S22 105.67(17) . .
S18 In18 S21 112.27(17) . .
S22 In18 S21 113.01(17) . .
S18 In18 S33 106.60(18) . .
S22 In18 S33 106.17(17) . .
S21 In18 S33 112.58(17) . .
S21 In24 S42 110.93(17) . .
S21 In24 S40 111.83(17) . .
S42 In24 S40 108.67(17) . .
S21 In24 S38 114.72(18) . .
S42 In24 S38 106.08(17) . .
S40 In24 S38 104.16(18) . .
S45 In26 S40 106.12(16) . .
S45 In26 S23 112.76(16) . .
S40 In26 S23 113.50(17) . .
S45 In26 S44 106.32(17) . .
S40 In26 S44 105.49(17) . .
S23 In26 S44 112.05(17) . .
S42 In28 S25 112.79(17) . .
S42 In28 S45 106.19(17) . .
S25 In28 S45 112.28(16) . .
S42 In28 S47 106.65(17) . .
S25 In28 S47 114.12(17) . .
S45 In28 S47 104.09(17) . .
S10 Cu2 S15 111.97(17) . .
S10 Cu2 S12 108.92(16) . .
S15 Cu2 S12 111.00(16) . .
S10 Cu2 S5 105.58(17) . .
S15 Cu2 S5 114.89(17) . .
S12 Cu2 S5 103.99(17) . .
S15 Cu3 S14 113.32(17) . .
S15 Cu3 S17 112.33(17) . .
S14 Cu3 S17 106.04(17) . .
S15 Cu3 S7 112.67(18) . .
S14 Cu3 S7 104.45(17) . .
S17 Cu3 S7 107.44(17) . .
S15 Cu4 S18 112.65(18) . .
S15 Cu4 S16 114.30(17) . .
S18 Cu4 S16 106.24(17) . .
S15 Cu4 S8 111.39(18) . .
S18 Cu4 S8 106.55(18) . .
S16 Cu4 S8 105.11(18) . .
S23 Cu5 S10 112.05(17) . .
S23 Cu5 S27 112.19(17) . .
S10 Cu5 S27 109.61(17) . .
S23 Cu5 S28 115.29(16) . .
S10 Cu5 S28 104.61(17) . .
S27 Cu5 S28 102.40(16) . .
S25 Cu6 S12 111.92(17) . .
S25 Cu6 S27 111.07(17) . .
S12 Cu6 S27 107.00(16) . .
S25 Cu6 S30 113.61(16) . .
S12 Cu6 S30 105.92(16) . .
S27 Cu6 S30 106.91(16) . .
S25 Cu7 S22 113.26(17) . .
S25 Cu7 S16 112.53(17) . .
S22 Cu7 S16 107.72(17) . .
S25 Cu7 S26 110.28(18) . .
S22 Cu7 S26 106.86(17) . .
S16 Cu7 S26 105.78(17) . .
S14 Cu8 S23 113.22(17) . .
S14 Cu8 S20 105.74(17) . .
S23 Cu8 S20 113.14(17) . .
S14 Cu8 S24 105.83(17) . .
S23 Cu8 S24 110.79(16) . .
S20 Cu8 S24 107.65(17) . .
S21 Cu9 S17 112.76(17) . .
S21 Cu9 S20 112.78(17) . .
S17 Cu9 S20 107.04(17) . .
S21 Cu9 S32 112.56(17) . .
S17 Cu9 S32 105.34(17) . .
S20 Cu9 S32 105.78(17) . .
S18 Cu10 S22 105.67(17) . .
S18 Cu10 S21 112.27(17) . .
S22 Cu10 S21 113.01(17) . .
S18 Cu10 S33 106.60(18) . .
S22 Cu10 S33 106.17(17) . .
S21 Cu10 S33 112.58(17) . .
S42 Cu13 S25 112.79(17) . .
S42 Cu13 S45 106.19(17) . .
S25 Cu13 S45 112.28(16) . .
S42 Cu13 S47 106.65(17) . .
S25 Cu13 S47 114.12(17) . .
S45 Cu13 S47 104.09(17) . .
S21 Cu11 S42 110.93(17) . .
S21 Cu11 S40 111.83(17) . .
S42 Cu11 S40 108.67(17) . .
S21 Cu11 S38 114.72(18) . .
S42 Cu11 S38 106.08(17) . .
S40 Cu11 S38 104.16(18) . .
S45 Cu12 S40 106.12(16) . .
S45 Cu12 S23 112.76(16) . .
S40 Cu12 S23 113.50(17) . .
S45 Cu12 S44 106.32(17) . .
S40 Cu12 S44 105.49(17) . .
S23 Cu12 S44 112.05(17) . .
In3 S1 In1 104.4(2) . .
In2 S2 In1 101.77(19) . .
In4 S3 In1 102.5(2) . .
In2 S4 In5 105.59(18) . .
Cu2 S5 In2 106.5(2) . .
In6 S5 In2 106.5(2) . .
Cu2 S5 In3 107.42(19) . .
In6 S5 In3 107.42(19) . .
In2 S5 In3 105.80(19) . .
In3 S6 In7 106.1(2) . .
Cu3 S7 In4 104.92(19) . .
In8 S7 In4 104.92(19) . .
Cu3 S7 In2 109.03(19) . .
In8 S7 In2 109.03(19) . .
In4 S7 In2 108.5(2) . .
Cu4 S8 In4 106.5(2) . .
In9 S8 In4 106.5(2) . .
Cu4 S8 In3 109.4(2) . .
In9 S8 In3 109.4(2) . .
In4 S8 In3 108.7(2) . .
In10 S9 In4 106.2(2) . .
Cu5 S10 Cu2 104.08(17) . .
In11 S10 In6 104.08(17) . .
Cu5 S10 In5 108.72(19) . .
In11 S10 In5 108.72(19) . .
Cu2 S10 In5 107.01(17) . .
In6 S10 In5 107.01(17) . .
In12 S11 In5 103.08(18) . .
Cu6 S12 Cu2 105.62(17) . .
In13 S12 In6 105.62(17) . .
Cu6 S12 In7 107.15(17) . .
In13 S12 In7 107.15(17) . .
Cu2 S12 In7 108.76(18) . .
In6 S12 In7 108.76(18) . .
In14 S13 In7 105.74(19) . .
Cu8 S14 Cu3 104.84(18) . .
In16 S14 In8 104.84(18) . .
Cu8 S14 In5 105.72(18) . .
In16 S14 In5 105.72(18) . .
Cu3 S14 In5 106.43(19) . .
In8 S14 In5 106.43(19) . .
Cu1 S15 Cu4 108.6(2) . .
Cu1 S15 In9 108.6(2) . .
Cu1 S15 Cu3 110.9(2) . .
Cu4 S15 Cu3 108.75(19) . .
Cu1 S15 In8 110.9(2) . .
In9 S15 In8 108.75(19) . .
Cu1 S15 In6 110.7(2) . .
In9 S15 In6 109.22(19) . .
In8 S15 In6 108.64(19) . .
Cu1 S15 Cu2 110.7(2) . .
Cu4 S15 Cu2 109.22(19) . .
Cu3 S15 Cu2 108.64(19) . .
Cu7 S16 Cu4 103.50(18) . .
In15 S16 In9 103.50(18) . .
Cu7 S16 In7 108.79(19) . .
In15 S16 In7 108.79(19) . .
Cu4 S16 In7 106.54(18) . .
In9 S16 In7 106.54(18) . .
Cu9 S17 Cu3 104.83(18) . .
In17 S17 In8 104.83(18) . .
Cu9 S17 In10 107.85(19) . .
In17 S17 In10 107.85(19) . .
Cu3 S17 In10 108.67(19) . .
In8 S17 In10 108.67(19) . .
Cu4 S18 Cu10 105.73(19) . .
In9 S18 In18 105.73(19) . .
Cu4 S18 In10 108.83(19) . .
In9 S18 In10 108.83(19) . .
Cu10 S18 In10 106.55(19) . .
In18 S18 In10 106.55(19) . .
In19 S19 In10 105.9(2) . .
Cu8 S20 Cu9 104.83(19) . .
In16 S20 In17 104.83(19) . .
Cu8 S20 In23 108.17(19) . .
In16 S20 In23 108.17(19) . .
Cu9 S20 In23 107.67(18) . .
In17 S20 In23 107.67(18) . .
Cu1 S21 Cu11 111.0(2) . .
Cu1 S21 In24 111.0(2) . .
Cu1 S21 In17 109.8(2) . .
In24 S21 In17 109.24(19) . .
Cu1 S21 Cu9 109.8(2) . .
Cu11 S21 Cu9 109.24(19) . .
Cu1 S21 In18 109.2(2) . .
In24 S21 In18 109.11(19) . .
In17 S21 In18 108.42(19) . .
Cu1 S21 Cu10 109.2(2) . .
Cu11 S21 Cu10 109.11(19) . .
Cu9 S21 Cu10 108.42(19) . .
Cu7 S22 Cu10 104.72(18) . .
In15 S22 In18 104.72(18) . .
Cu7 S22 In25 107.73(19) . .
In15 S22 In25 107.73(19) . .
Cu10 S22 In25 106.35(18) . .
In18 S22 In25 106.35(18) . .
Cu1 S23 Cu5 110.40(19) . .
Cu1 S23 In11 110.40(19) . .
Cu1 S23 Cu8 110.66(19) . .
Cu5 S23 Cu8 110.13(19) . .
Cu1 S23 In16 110.66(19) . .
In11 S23 In16 110.13(19) . .
Cu1 S23 Cu12 108.14(19) . .
Cu5 S23 Cu12 109.19(19) . .
Cu8 S23 Cu12 108.26(18) . .
Cu1 S23 In26 108.14(19) . .
In11 S23 In26 109.19(19) . .
In16 S23 In26 108.26(18) . .
Cu8 S24 In27 107.03(18) . .
In16 S24 In27 107.03(18) . .
Cu8 S24 In12 107.49(18) . .
In16 S24 In12 107.49(18) . .
In27 S24 In12 110.20(18) . .
Cu1 S25 Cu13 109.7(2) . .
Cu1 S25 In28 109.7(2) . .
Cu1 S25 Cu7 109.6(2) . .
Cu13 S25 Cu7 108.92(19) . .
Cu1 S25 In15 109.6(2) . .
In28 S25 In15 108.92(19) . .
Cu1 S25 In13 109.38(19) . .
In28 S25 In13 109.4(2) . .
In15 S25 In13 109.76(19) . .
Cu1 S25 Cu6 109.38(19) . .
Cu13 S25 Cu6 109.4(2) . .
Cu7 S25 Cu6 109.76(19) . .
Cu7 S26 In14 108.42(19) . .
In15 S26 In14 108.42(19) . .
Cu7 S26 In29 107.36(19) . .
In15 S26 In29 107.36(19) . .
In14 S26 In29 110.8(2) . .
Cu5 S27 Cu6 105.96(17) . .
In11 S27 In13 105.96(17) . .
Cu5 S27 In30 110.24(19) . .
In11 S27 In30 110.24(19) . .
Cu6 S27 In30 106.97(17) . .
In13 S27 In30 106.97(17) . .
Cu5 S28 In12 103.57(18) . .
In11 S28 In12 103.57(18) . .
Cu5 S28 In31 108.44(19) . .
In11 S28 In31 108.44(19) . .
In12 S28 In31 107.06(18) . .
In12 S29 In32 109.06(18) . .
In12 S29 In20 103.74(17) . 2_574
In32 S29 In20 104.58(17) . 2_574
Cu6 S30 In33 105.19(18) . .
In13 S30 In33 105.19(18) . .
Cu6 S30 In14 105.83(18) . .
In13 S30 In14 105.83(18) . .
In33 S30 In14 108.44(18) . .
In34 S31 In14 105.69(19) . .
Cu9 S32 In19 108.38(19) . .
In17 S32 In19 108.38(19) . .
Cu9 S32 In21 107.15(19) . .
In17 S32 In21 107.15(19) . .
In19 S32 In21 108.56(19) . .
Cu10 S33 In19 108.35(19) . .
In18 S33 In19 108.35(19) . .
Cu10 S33 In22 105.76(19) . .
In18 S33 In22 105.76(19) . .
In19 S33 In22 107.66(19) . .
In19 S34 In20 102.5(2) . .
In22 S35 In20 105.80(19) . .
In21 S36 In20 105.83(19) . .
In21 S37 In23 106.2(2) . .
Cu11 S38 In22 105.0(2) . .
In24 S38 In22 105.0(2) . .
Cu11 S38 In21 106.96(19) . .
In24 S38 In21 106.96(19) . .
In22 S38 In21 106.6(2) . .
In22 S39 In25 104.86(19) . .
Cu11 S40 Cu12 104.40(18) . .
In24 S40 In26 104.40(18) . .
Cu11 S40 In23 108.73(19) . .
In24 S40 In23 108.73(19) . .
Cu12 S40 In23 107.44(18) . .
In26 S40 In23 107.44(18) . .
In27 S41 In23 106.06(19) . .
Cu13 S42 Cu11 106.18(18) . .
In28 S42 In24 106.18(18) . .
Cu13 S42 In25 107.97(19) . .
In28 S42 In25 107.97(19) . .
Cu11 S42 In25 108.38(19) . .
In24 S42 In25 108.38(19) . .
In29 S43 In25 106.19(18) . .
Cu12 S44 In27 106.74(19) . .
In26 S44 In27 106.74(19) . .
Cu12 S44 In31 107.27(18) . .
In26 S44 In31 107.27(18) . .
In27 S44 In31 109.3(2) . .
Cu12 S45 Cu13 105.92(18) . .
In26 S45 In28 105.92(18) . .
Cu12 S45 In30 107.45(17) . .
In26 S45 In30 107.45(17) . .
Cu13 S45 In30 107.21(18) . .
In28 S45 In30 107.21(18) . .
In32 S46 In27 106.46(19) . .
Cu13 S47 In29 105.06(19) . .
In28 S47 In29 105.06(19) . .
Cu13 S47 In33 107.24(18) . .
In28 S47 In33 107.24(18) . .
In29 S47 In33 106.74(19) . .
In29 S48 In34 103.1(2) . .
In30 S49 In33 105.55(19) . .
In31 S50 In30 107.27(18) . .
In32 S51 In31 104.61(19) . .
In32 S52 In1 105.24(17) . 3_545
In32 S52 In34 104.73(17) . 3
In1 S52 In34 105.78(17) 3_545 3
In33 S53 In34 106.55(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S3 2.417(7) .
In1 S2 2.422(5) .
In1 S1 2.447(6) .
In1 S52 2.490(5) 3_455
In2 S2 2.389(5) .
In2 S4 2.425(5) .
In2 S5 2.445(5) .
In2 S7 2.506(5) .
In3 S1 2.407(6) .
In3 S6 2.414(5) .
In3 S5 2.465(5) .
In3 S8 2.489(6) .
In4 S3 2.400(6) .
In4 S9 2.416(6) .
In4 S7 2.474(5) .
In4 S8 2.484(6) .
In5 S11 2.426(5) .
In5 S4 2.431(5) .
In5 S14 2.455(5) .
In5 S10 2.490(5) .
In7 S13 2.414(5) .
In7 S6 2.436(5) .
In7 S16 2.466(5) .
In7 S12 2.500(5) .
In10 S9 2.409(6) .
In10 S19 2.417(5) .
In10 S17 2.479(5) .
In10 S18 2.493(5) .
In12 S11 2.404(5) .
In12 S28 2.456(5) .
In12 S29 2.463(4) .
In12 S24 2.484(5) .
In14 S13 2.400(5) .
In14 S31 2.433(5) .
In14 S26 2.477(5) .
In14 S30 2.496(5) .
In19 S19 2.411(6) .
In19 S34 2.437(6) .
In19 S32 2.478(5) .
In19 S33 2.482(5) .
In20 S36 2.431(5) .
In20 S35 2.442(5) .
In20 S34 2.454(6) .
In20 S29 2.545(5) 2_575
In21 S37 2.396(5) .
In21 S36 2.411(5) .
In21 S38 2.495(5) .
In21 S32 2.506(5) .
In22 S39 2.403(5) .
In22 S35 2.436(5) .
In22 S38 2.477(5) .
In22 S33 2.497(5) .
In23 S37 2.414(5) .
In23 S41 2.421(5) .
In23 S20 2.493(5) .
In23 S40 2.495(5) .
In25 S39 2.422(5) .
In25 S43 2.427(5) .
In25 S42 2.482(5) .
In25 S22 2.483(5) .
In27 S41 2.385(5) .
In27 S46 2.404(5) .
In27 S44 2.474(5) .
In27 S24 2.477(5) .
In29 S48 2.409(5) .
In29 S43 2.412(5) .
In29 S47 2.467(5) .
In29 S26 2.497(5) .
In30 S49 2.402(5) .
In30 S50 2.419(5) .
In30 S45 2.479(5) .
In30 S27 2.492(5) .
In31 S50 2.410(5) .
In31 S51 2.414(5) .
In31 S28 2.479(5) .
In31 S44 2.505(5) .
In32 S51 2.400(5) .
In32 S46 2.402(6) .
In32 S52 2.462(4) .
In32 S29 2.519(5) .
In33 S49 2.406(5) .
In33 S53 2.422(5) .
In33 S47 2.487(5) .
In33 S30 2.490(5) .
In34 S48 2.413(6) .
In34 S31 2.426(5) .
In34 S53 2.447(5) .
In34 S52 2.503(5) 3_445
Cu1 S15 2.302(5) .
Cu1 S25 2.324(5) .
Cu1 S21 2.327(5) .
Cu1 S23 2.335(5) .
In6 S10 2.398(5) .
In6 S15 2.400(5) .
In6 S12 2.425(5) .
In6 S5 2.436(5) .
In8 S15 2.398(5) .
In8 S14 2.401(5) .
In8 S17 2.415(5) .
In8 S7 2.426(5) .
In9 S15 2.397(5) .
In9 S18 2.409(5) .
In9 S16 2.414(5) .
In9 S8 2.429(5) .
In11 S23 2.353(5) .
In11 S10 2.376(5) .
In11 S27 2.390(5) .
In11 S28 2.419(5) .
In13 S25 2.417(5) .
In13 S12 2.418(5) .
In13 S27 2.427(5) .
In13 S30 2.451(5) .
In15 S25 2.390(5) .
In15 S22 2.398(5) .
In15 S16 2.411(5) .
In15 S26 2.439(5) .
In16 S14 2.391(5) .
In16 S23 2.396(5) .
In16 S20 2.402(5) .
In16 S24 2.432(5) .
In17 S21 2.400(5) .
In17 S17 2.402(5) .
In17 S20 2.410(5) .
In17 S32 2.431(5) .
In18 S18 2.410(5) .
In18 S22 2.411(5) .
In18 S21 2.412(5) .
In18 S33 2.433(5) .
In24 S21 2.390(5) .
In24 S42 2.401(5) .
In24 S40 2.411(5) .
In24 S38 2.417(5) .
In26 S45 2.419(5) .
In26 S40 2.420(5) .
In26 S23 2.425(5) .
In26 S44 2.454(5) .
In28 S42 2.377(5) .
In28 S25 2.385(5) .
In28 S45 2.423(5) .
In28 S47 2.425(5) .
Cu2 S10 2.398(5) .
Cu2 S15 2.400(5) .
Cu2 S12 2.425(5) .
Cu2 S5 2.436(5) .
Cu3 S15 2.398(5) .
Cu3 S14 2.401(5) .
Cu3 S17 2.415(5) .
Cu3 S7 2.426(5) .
Cu4 S15 2.397(5) .
Cu4 S18 2.409(5) .
Cu4 S16 2.414(5) .
Cu4 S8 2.429(5) .
Cu5 S23 2.353(5) .
Cu5 S10 2.376(5) .
Cu5 S27 2.390(5) .
Cu5 S28 2.419(5) .
Cu6 S25 2.417(5) .
Cu6 S12 2.418(5) .
Cu6 S27 2.427(5) .
Cu6 S30 2.451(5) .
Cu7 S25 2.390(5) .
Cu7 S22 2.398(5) .
Cu7 S16 2.411(5) .
Cu7 S26 2.439(5) .
Cu8 S14 2.391(5) .
Cu8 S23 2.396(5) .
Cu8 S20 2.402(5) .
Cu8 S24 2.432(5) .
Cu9 S21 2.400(5) .
Cu9 S17 2.402(5) .
Cu9 S20 2.410(5) .
Cu9 S32 2.431(5) .
Cu10 S18 2.410(5) .
Cu10 S22 2.411(5) .
Cu10 S21 2.412(5) .
Cu10 S33 2.433(5) .
Cu13 S42 2.377(5) .
Cu13 S25 2.385(5) .
Cu13 S45 2.423(5) .
Cu13 S47 2.425(5) .
Cu11 S21 2.390(5) .
Cu11 S42 2.401(5) .
Cu11 S40 2.411(5) .
Cu11 S38 2.417(5) .
Cu12 S45 2.419(5) .
Cu12 S40 2.420(5) .
Cu12 S23 2.425(5) .
Cu12 S44 2.454(5) .
S29 In20 2.546(5) 2_574
S52 In1 2.490(5) 3_545
S52 In34 2.503(5) 3
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.015 -0.012 12476 7178 ' '
