#------------------------------------------------------------------------------
#$Date: 2018-01-18 01:31:05 +0200 (Thu, 18 Jan 2018) $
#$Revision: 205330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/70/4127045.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_4127045
loop_
_publ_author_name
'Xu, Xiaofan'
'Wang, Wei'
'Liu, Dongliang'
'Hu, Dandan'
'Wu, Tao'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Pushing up the Size Limit of Metal Chalcogenide Supertetrahedral
 Nanocluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12092
_journal_year                    2018
_chemical_formula_moiety         'In26 O S41 Zn2 solvent'
_chemical_formula_sum            'In26 O S41 Zn2 en lv so t'
_chemical_formula_weight         4446.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.826(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.738(4)
_cell_length_b                   32.736(4)
_cell_length_c                   27.371(3)
_cell_measurement_reflns_used    17281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.523
_cell_measurement_theta_min      4.615
_cell_volume                     25448(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.357
_diffrn_measurement_device_type  'Bruker Photon II CPAD diffractometer'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.357
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            183882
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.357
_diffrn_reflns_theta_full        23.372
_diffrn_reflns_theta_max         23.372
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.657
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             15984.0
_refine_diff_density_max         3.829
_refine_diff_density_min         -3.399
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         18425
_refine_ls_number_restraints     1278
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.1039
_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)+(0.2464P)²+287.3017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3667
_refine_ls_wR_factor_ref         0.4151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9308
_reflns_number_total             18555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12092_si_002.cif
_cod_data_source_block           OCF-100_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        25448(6)
_cod_original_formula_sum        'In26 O S41 Zn2 solvent'
_cod_database_code               4127045
_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.
;
_platon_squeeze_void_probe_radius 1.20
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'
'-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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.82833(6) 0.43781(6) 1.03800(8) 0.0311(5) Uani 1 1 d . U . . .
O1 O 0.8701(7) 0.4405(6) 0.9334(8) 0.046(4) Uani 1 1 d . U . . .
Zn1 Zn 0.43423(7) 0.60432(7) 0.69209(9) 0.0076(5) Uani 1 1 d . U . . .
In2 In 0.69560(5) 0.43688(5) 0.92147(6) 0.0159(4) Uani 1 1 d . U . . .
Zn2 Zn 0.48271(7) 0.68735(7) 0.80803(9) 0.0084(5) Uani 1 1 d . U . . .
In3 In 0.78072(5) 0.52228(5) 0.92156(6) 0.0220(4) Uani 1 1 d . U . . .
In4 In 0.74544(5) 0.52127(5) 1.03965(6) 0.0187(4) Uani 1 1 d . U . . .
In5 In 0.66168(5) 0.60440(5) 1.03831(6) 0.0180(4) Uani 1 1 d . U . . .
In8 In 0.56503(5) 0.43678(5) 0.80692(6) 0.0171(4) Uani 1 1 d . U . . .
In10 In 0.73306(5) 0.60472(5) 0.80681(7) 0.0207(4) Uani 1 1 d . U . . .
In20 In 0.36227(6) 0.76982(5) 0.92229(7) 0.0250(4) Uani 1 1 d . U . . .
In21 In 0.31444(6) 0.68722(5) 0.80731(7) 0.0254(4) Uani 1 1 d . U . . .
In23 In 0.91194(6) 0.35416(5) 1.03842(7) 0.0249(4) Uani 1 1 d . U . . .
In24 In 0.99625(6) 0.27049(5) 1.03991(7) 0.0249(4) Uani 1 1 d . U . . .
In25 In 0.94828(7) 0.35589(6) 0.92272(8) 0.0415(5) Uani 1 1 d . U . . .
In26 In 0.98220(7) 0.35567(6) 0.80704(8) 0.0369(5) Uani 1 1 d . U . . .
In28 In 1.07889(5) 0.18724(5) 1.03897(7) 0.0202(4) Uani 1 1 d . U . . .
In14 In 0.51794(7) 0.52087(7) 0.69196(8) 0.0422(5) Uani 0.125 1 d . U P A 1
In12 In 0.61385(7) 0.68805(6) 0.92082(9) 0.0432(5) Uani 0.125 1 d . U P B 1
In9 In 0.64712(8) 0.52223(7) 0.80572(10) 0.0534(6) Uani 0.125 1 d . U P A 1
In27 In 1.03064(7) 0.26991(7) 0.92104(9) 0.0462(6) Uani 0.125 1 d . U P C 1
In7 In 0.69551(8) 0.60539(8) 0.92096(10) 0.0586(7) Uani 0.125 1 d . U P B 1
In6 In 0.61169(8) 0.52256(8) 0.92107(10) 0.0576(7) Uani 0.125 1 d . U P D 1
In13 In 0.64949(7) 0.68821(7) 0.80861(9) 0.0466(6) Uani 0.125 1 d . U P B 1
In22 In 0.39929(8) 0.77053(8) 0.80599(10) 0.0581(7) Uani 0.125 1 d . U P E 1
In18 In 0.565(2) 0.775(2) 0.813(4) 0.030(7) Uani 0.125 1 d . U P B 1
In11 In 0.52957(7) 0.60334(6) 0.92154(8) 0.0423(5) Uani 0.125 1 d . U P B 1
In16 In 0.44723(8) 0.68646(7) 0.92125(10) 0.0521(6) Uani 0.125 1 d . U P E 1
In15 In 0.60090(6) 0.60365(6) 0.69179(8) 0.0343(5) Uani 0.125 1 d . U P A 1
Zn14 In 0.51794(7) 0.52087(7) 0.69196(8) 0.0422(5) Uani 0.875 1 d . U P A 2
Zn12 In 0.61385(7) 0.68805(6) 0.92082(9) 0.0432(5) Uani 0.875 1 d . U P B 2
Zn9 In 0.64712(8) 0.52223(7) 0.80572(10) 0.0534(6) Uani 0.875 1 d . U P A 2
Zn27 In 1.03064(7) 0.26991(7) 0.92104(9) 0.0462(6) Uani 0.875 1 d . U P C 2
Zn7 In 0.69551(8) 0.60539(8) 0.92096(10) 0.0586(7) Uani 0.875 1 d . U P B 2
Zn6 In 0.61169(8) 0.52256(8) 0.92107(10) 0.0576(7) Uani 0.875 1 d . U P D 2
Zn13 In 0.64949(7) 0.68821(7) 0.80861(9) 0.0466(6) Uani 0.875 1 d . U P B 2
Zn22 In 0.39929(8) 0.77053(8) 0.80599(10) 0.0581(7) Uani 0.875 1 d . U P E 2
Zn18 In 0.5669(4) 0.7703(3) 0.8076(5) 0.0388(16) Uani 0.875 1 d . U P B 2
Zn11 In 0.52957(7) 0.60334(6) 0.92154(8) 0.0423(5) Uani 0.875 1 d . U P B 2
Zn16 In 0.44723(8) 0.68646(7) 0.92125(10) 0.0521(6) Uani 0.875 1 d . U P E 2
Zn15 In 0.60090(6) 0.60365(6) 0.69179(8) 0.0343(5) Uani 0.875 1 d . U P A 2
S16 S 0.5000 0.5625(3) 0.7500 0.0221(18) Uani 1 2 d S TU P . .
S11 S 0.5000 0.7270(2) 0.7500 0.0233(18) Uani 1 2 d S TU P . .
S6 S 0.3826(2) 0.64264(19) 0.8695(3) 0.0283(14) Uani 1 1 d . U . . .
S9 S 0.50944(17) 0.64434(16) 0.9780(2) 0.0143(11) Uani 1 1 d . U . . .
S13 S 0.46313(18) 0.56017(17) 0.8654(2) 0.0188(13) Uani 1 1 d . U . . .
S22 S 0.59251(16) 0.55997(15) 0.9767(2) 0.0102(11) Uani 1 1 d . U . . .
S14 S 0.54783(17) 0.64686(17) 0.8634(2) 0.0154(12) Uani 1 1 d . U . . .
S10 S 0.41704(18) 0.64565(17) 0.7478(2) 0.0180(12) Uani 1 1 d . U . . .
S15 S 0.6345(2) 0.73022(19) 0.8668(3) 0.0267(14) Uani 1 1 d . U . . .
S12 S 0.37022(19) 0.56333(18) 0.6369(2) 0.0191(13) Uani 1 1 d . U . . .
S23 S 0.6830(2) 0.6499(2) 0.9819(3) 0.0351(15) Uani 1 1 d . U . . .
S33 S 0.8974(2) 0.3956(2) 1.1029(3) 0.0434(18) Uani 1 1 d . U . . .
S18 S 0.58435(19) 0.47893(19) 0.7470(3) 0.0253(13) Uani 1 1 d . U . . .
S20 S 0.54698(18) 0.48056(18) 0.8681(2) 0.0210(13) Uani 1 1 d . U . . .
S19 S 0.66552(18) 0.56031(18) 0.7476(2) 0.0220(13) Uani 1 1 d . U . . .
S21 S 0.7159(2) 0.64715(19) 0.8683(3) 0.0276(14) Uani 1 1 d . U . . .
S32 S 0.8462(2) 0.4784(2) 0.9764(2) 0.0256(13) Uani 1 1 d . U . . .
S2 S 0.3774(2) 0.8121(2) 0.8574(3) 0.0339(15) Uani 1 1 d . U . . .
S28 S 0.76227(16) 0.56722(16) 0.9792(2) 0.0119(11) Uani 1 1 d . U . . .
S8 S 0.4292(2) 0.7235(2) 0.9811(3) 0.0354(16) Uani 1 1 d . U . . .
S30 S 0.8124(3) 0.4791(2) 1.1021(3) 0.0427(17) Uani 1 1 d . U . . .
S25 S 0.71244(19) 0.47929(17) 0.8587(2) 0.0186(12) Uani 1 1 d . U . . .
S24 S 0.62983(18) 0.39177(17) 0.8641(2) 0.0201(13) Uani 1 1 d . U . . .
S27 S 0.6756(2) 0.47741(18) 0.9823(2) 0.0242(13) Uani 1 1 d . U . . .
S29 S 0.7294(2) 0.5632(2) 1.1023(3) 0.0323(15) Uani 1 1 d . U . . .
S31 S 0.7618(3) 0.3929(3) 0.9809(3) 0.052(2) Uani 1 1 d . U . . .
S26 S 0.8035(2) 0.5647(2) 0.8652(3) 0.0316(15) Uani 1 1 d . U . . .
S17 S 0.5000 0.3921(2) 0.7500 0.0230(19) Uani 1 2 d S TU P . .
S3 S 0.2447(2) 0.6467(2) 0.7491(3) 0.0329(15) Uani 1 1 d . U . . .
S4 S 0.33167(19) 0.73230(17) 0.7469(2) 0.0193(12) Uani 1 1 d . U . . .
S1 S 0.2941(2) 0.7290(2) 0.8646(3) 0.0434(18) Uani 1 1 d . U . . .
S7 S 0.46576(19) 0.72813(19) 0.8660(2) 0.0217(13) Uani 1 1 d . U . . .
S43 S 1.1459(2) 0.14613(19) 1.0993(3) 0.0270(14) Uani 1 1 d . U . . .
S42 S 1.1013(2) 0.2292(2) 0.9812(3) 0.0379(16) Uani 1 1 d . U . . .
S40 S 1.04975(19) 0.31487(18) 0.8656(2) 0.0212(13) Uani 1 1 d . U . . .
S41 S 1.0636(2) 0.22780(19) 1.1013(2) 0.0282(14) Uani 1 1 d . U . . .
S39 S 1.0166(2) 0.31303(19) 0.9790(3) 0.0295(14) Uani 1 1 d . U . . .
S38 S 0.9801(2) 0.3122(2) 1.1004(3) 0.0342(16) Uani 1 1 d . U . . .
S36 S 0.9644(3) 0.4010(2) 0.8654(3) 0.0471(19) Uani 1 1 d . U . . .
S35 S 0.9301(2) 0.3999(2) 0.9795(3) 0.0352(15) Uani 1 1 d . U . . .
S37 S 1.0000 0.4004(3) 0.7500 0.045(3) Uani 1 2 d S TU P . .
S5 S 0.4124(2) 0.8140(2) 0.7455(3) 0.0348(16) Uani 1 1 d . U . . .
S34 S 0.8422(2) 0.3105(2) 0.9796(3) 0.0404(17) 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
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
S32 In1 S31 109.3(2) . .
S32 In1 S30 113.7(2) . .
S31 In1 S30 110.4(3) . .
S32 In1 S33 110.5(2) . .
S31 In1 S33 109.1(3) . .
S30 In1 S33 103.6(2) . .
S32 O1 S35 120.8(8) . .
S10 Zn1 S12 109.4(2) . .
S10 Zn1 S14 107.6(2) . 2_656
S12 Zn1 S14 111.1(2) . 2_656
S10 Zn1 S16 109.62(18) . .
S12 Zn1 S16 109.2(2) . .
S14 Zn1 S16 109.86(17) 2_656 .
S31 In2 S24 106.3(2) . .
S31 In2 S27 108.4(2) . .
S24 In2 S27 108.4(2) . .
S31 In2 S25 111.4(2) . .
S24 In2 S25 108.92(19) . .
S27 In2 S25 113.2(2) . .
S14 Zn2 S11 107.95(17) . .
S14 Zn2 S7 109.4(2) . .
S11 Zn2 S7 111.4(2) . .
S14 Zn2 S10 110.1(2) . .
S11 Zn2 S10 106.78(17) . .
S7 Zn2 S10 111.1(2) . .
S32 In3 S28 112.92(19) . .
S32 In3 S26 106.1(2) . .
S28 In3 S26 108.4(2) . .
S32 In3 S25 108.2(2) . .
S28 In3 S25 111.33(18) . .
S26 In3 S25 109.7(2) . .
S30 In4 S29 105.0(2) . .
S30 In4 S27 109.9(2) . .
S29 In4 S27 108.5(2) . .
S30 In4 S28 112.9(2) . .
S29 In4 S28 108.8(2) . .
S27 In4 S28 111.50(18) . .
S43 In5 S29 104.3(2) 3_455 .
S43 In5 S23 108.4(2) 3_455 .
S29 In5 S23 110.0(2) . .
S43 In5 S22 111.29(19) 3_455 .
S29 In5 S22 110.9(2) . .
S23 In5 S22 111.63(19) . .
S17 In8 S24 105.0(2) . .
S17 In8 S18 110.33(16) . .
S24 In8 S18 109.97(19) . .
S17 In8 S20 110.84(15) . .
S24 In8 S20 109.97(19) . .
S18 In8 S20 110.6(2) . .
S3 In10 S26 103.6(2) 2_656 .
S3 In10 S21 110.9(2) 2_656 .
S26 In10 S21 108.7(2) . .
S3 In10 S19 111.9(2) 2_656 .
S26 In10 S19 111.2(2) . .
S21 In10 S19 110.4(2) . .
S34 In20 S1 105.9(2) 3_455 .
S34 In20 S8 110.9(2) 3_455 .
S1 In20 S8 108.6(2) . .
S34 In20 S2 112.1(2) 3_455 .
S1 In20 S2 106.9(2) . .
S8 In20 S2 112.1(2) . .
S1 In21 S3 105.2(2) . .
S1 In21 S4 108.9(2) . .
S3 In21 S4 109.8(2) . .
S1 In21 S6 109.3(2) . .
S3 In21 S6 111.0(2) . .
S4 In21 S6 112.3(2) . .
S38 In23 S33 104.4(2) . .
S38 In23 S35 111.0(2) . .
S33 In23 S35 109.2(2) . .
S38 In23 S34 110.7(2) . .
S33 In23 S34 109.9(2) . .
S35 In23 S34 111.4(2) . .
S38 In24 S41 106.5(2) . .
S38 In24 S8 111.7(2) . 3_545
S41 In24 S8 107.1(2) . 3_545
S38 In24 S39 111.5(2) . .
S41 In24 S39 109.2(2) . .
S8 In24 S39 110.6(2) 3_545 .
S36 In25 S35 105.1(3) . .
S36 In25 S39 109.7(2) . .
S35 In25 S39 112.4(2) . .
S36 In25 S2 107.9(3) . 3_545
S35 In25 S2 111.1(2) . 3_545
S39 In25 S2 110.4(2) . 3_545
S40 In26 S37 109.37(17) . .
S40 In26 S36 110.0(2) . .
S37 In26 S36 105.4(3) . .
S40 In26 S5 112.5(2) . 3_545
S37 In26 S5 109.49(19) . 3_545
S36 In26 S5 109.8(3) . 3_545
S43 In28 S41 105.3(2) . .
S43 In28 S42 107.0(2) . .
S41 In28 S42 112.4(2) . .
S43 In28 S9 111.4(2) . 3_545
S41 In28 S9 110.2(2) . 3_545
S42 In28 S9 110.5(2) . 3_545
S13 In14 S20 106.9(2) 2_656 2_656
S13 In14 S18 106.2(2) 2_656 .
S20 In14 S18 110.2(2) 2_656 .
S13 In14 S16 111.7(2) 2_656 .
S20 In14 S16 110.60(17) 2_656 .
S18 In14 S16 111.14(18) . .
S42 In12 S15 108.4(3) 3_455 .
S42 In12 S14 112.1(2) 3_455 .
S15 In12 S14 111.8(2) . .
S42 In12 S23 104.2(2) 3_455 .
S15 In12 S23 106.2(2) . .
S14 In12 S23 113.7(2) . .
S19 In9 S12 112.5(2) . 2_656
S19 In9 S18 106.9(2) . .
S12 In9 S18 112.6(2) 2_656 .
S19 In9 S25 106.0(2) . .
S12 In9 S25 112.2(2) 2_656 .
S18 In9 S25 106.1(2) . .
S39 In27 S7 111.7(2) . 3_545
S39 In27 S40 105.0(2) . .
S7 In27 S40 112.9(2) 3_545 .
S39 In27 S42 108.1(2) . .
S7 In27 S42 111.4(2) 3_545 .
S40 In27 S42 107.5(2) . .
S21 In7 S28 106.3(2) . .
S21 In7 S12 111.9(2) . 2_656
S28 In7 S12 112.1(2) . 2_656
S21 In7 S23 106.1(3) . .
S28 In7 S23 106.1(2) . .
S12 In7 S23 113.8(2) 2_656 .
S22 In6 S20 105.5(2) . .
S22 In6 S12 113.0(2) . 2_656
S20 In6 S12 111.7(2) . 2_656
S22 In6 S27 107.3(2) . .
S20 In6 S27 106.0(2) . .
S12 In6 S27 112.9(2) 2_656 .
S15 In13 S21 107.1(2) . .
S15 In13 S4 106.7(2) . 2_656
S21 In13 S4 110.0(2) . 2_656
S15 In13 S10 110.5(2) . 2_656
S21 In13 S10 110.0(2) . 2_656
S4 In13 S10 112.5(2) 2_656 2_656
S2 In22 S4 105.2(2) . .
S2 In22 S5 106.8(2) . .
S4 In22 S5 105.9(2) . .
S2 In22 S7 111.8(2) . .
S4 In22 S7 112.6(2) . .
S5 In22 S7 113.9(2) . .
S40 In18 S5 112(3) 3_455 2_656
S40 In18 S15 114(4) 3_455 .
S5 In18 S15 103(3) 2_656 .
S40 In18 S11 115(3) 3_455 .
S5 In18 S11 108(3) 2_656 .
S15 In18 S11 104(3) . .
S22 In11 S9 111.39(19) . .
S22 In11 S13 106.45(19) . .
S9 In11 S13 107.02(19) . .
S22 In11 S14 110.84(19) . .
S9 In11 S14 109.5(2) . .
S13 In11 S14 111.5(2) . .
S9 In16 S7 111.1(2) . .
S9 In16 S8 106.5(2) . .
S7 In16 S8 112.9(2) . .
S9 In16 S6 105.6(2) . .
S7 In16 S6 114.3(2) . .
S8 In16 S6 105.8(2) . .
S13 In15 S19 106.2(2) 2_656 .
S13 In15 S6 107.1(2) 2_656 2_656
S19 In15 S6 109.5(2) . 2_656
S13 In15 S10 110.8(2) 2_656 2_656
S19 In15 S10 109.8(2) . 2_656
S6 In15 S10 113.1(2) 2_656 2_656
S13 Zn14 S20 106.9(2) 2_656 2_656
S13 Zn14 S18 106.2(2) 2_656 .
S20 Zn14 S18 110.2(2) 2_656 .
S13 Zn14 S16 111.7(2) 2_656 .
S20 Zn14 S16 110.60(17) 2_656 .
S18 Zn14 S16 111.14(18) . .
S42 Zn12 S15 108.4(3) 3_455 .
S42 Zn12 S14 112.1(2) 3_455 .
S15 Zn12 S14 111.8(2) . .
S42 Zn12 S23 104.2(2) 3_455 .
S15 Zn12 S23 106.2(2) . .
S14 Zn12 S23 113.7(2) . .
S19 Zn9 S12 112.5(2) . 2_656
S19 Zn9 S18 106.9(2) . .
S12 Zn9 S18 112.6(2) 2_656 .
S19 Zn9 S25 106.0(2) . .
S12 Zn9 S25 112.2(2) 2_656 .
S18 Zn9 S25 106.1(2) . .
S39 Zn27 S7 111.7(2) . 3_545
S39 Zn27 S40 105.0(2) . .
S7 Zn27 S40 112.9(2) 3_545 .
S39 Zn27 S42 108.1(2) . .
S7 Zn27 S42 111.4(2) 3_545 .
S40 Zn27 S42 107.5(2) . .
S21 Zn7 S28 106.3(2) . .
S21 Zn7 S12 111.9(2) . 2_656
S28 Zn7 S12 112.1(2) . 2_656
S21 Zn7 S23 106.1(3) . .
S28 Zn7 S23 106.1(2) . .
S12 Zn7 S23 113.8(2) 2_656 .
S22 Zn6 S20 105.5(2) . .
S22 Zn6 S12 113.0(2) . 2_656
S20 Zn6 S12 111.7(2) . 2_656
S22 Zn6 S27 107.3(2) . .
S20 Zn6 S27 106.0(2) . .
S12 Zn6 S27 112.9(2) 2_656 .
S15 Zn13 S21 107.1(2) . .
S15 Zn13 S4 106.7(2) . 2_656
S21 Zn13 S4 110.0(2) . 2_656
S15 Zn13 S10 110.5(2) . 2_656
S21 Zn13 S10 110.0(2) . 2_656
S4 Zn13 S10 112.5(2) 2_656 2_656
S2 Zn22 S4 105.2(2) . .
S2 Zn22 S5 106.8(2) . .
S4 Zn22 S5 105.9(2) . .
S2 Zn22 S7 111.8(2) . .
S4 Zn22 S7 112.6(2) . .
S5 Zn22 S7 113.9(2) . .
S5 Zn18 S15 107.4(5) 2_656 .
S5 Zn18 S40 105.7(5) 2_656 3_455
S15 Zn18 S40 109.0(5) . 3_455
S5 Zn18 S11 113.4(5) 2_656 .
S15 Zn18 S11 110.7(5) . .
S40 Zn18 S11 110.5(5) 3_455 .
S22 Zn11 S9 111.39(19) . .
S22 Zn11 S13 106.45(19) . .
S9 Zn11 S13 107.02(19) . .
S22 Zn11 S14 110.84(19) . .
S9 Zn11 S14 109.5(2) . .
S13 Zn11 S14 111.5(2) . .
S9 Zn16 S7 111.1(2) . .
S9 Zn16 S8 106.5(2) . .
S7 Zn16 S8 112.9(2) . .
S9 Zn16 S6 105.6(2) . .
S7 Zn16 S6 114.3(2) . .
S8 Zn16 S6 105.8(2) . .
S13 Zn15 S19 106.2(2) 2_656 .
S13 Zn15 S6 107.1(2) 2_656 2_656
S19 Zn15 S6 109.5(2) . 2_656
S13 Zn15 S10 110.8(2) 2_656 2_656
S19 Zn15 S10 109.8(2) . 2_656
S6 Zn15 S10 113.1(2) 2_656 2_656
Zn1 S16 Zn1 109.5(3) 2_656 .
Zn1 S16 In14 109.48(7) 2_656 .
Zn1 S16 In14 109.15(7) . .
Zn1 S16 Zn14 109.48(7) 2_656 .
Zn1 S16 Zn14 109.15(7) . .
Zn1 S16 Zn14 109.15(7) 2_656 2_656
Zn1 S16 Zn14 109.48(7) . 2_656
Zn14 S16 Zn14 110.1(3) . 2_656
Zn1 S16 In14 109.15(7) 2_656 2_656
Zn1 S16 In14 109.48(7) . 2_656
In14 S16 In14 110.1(3) . 2_656
Zn2 S11 Zn2 112.3(3) . 2_656
Zn2 S11 Zn18 109.3(3) . .
Zn2 S11 Zn18 108.8(3) 2_656 .
Zn2 S11 Zn18 108.8(3) . 2_656
Zn2 S11 Zn18 109.3(3) 2_656 2_656
Zn18 S11 Zn18 108.2(6) . 2_656
Zn2 S11 In18 113.8(18) . 2_656
Zn2 S11 In18 107(2) 2_656 2_656
Zn2 S11 In18 107(2) . .
Zn2 S11 In18 113.8(18) 2_656 .
In18 S11 In18 103(4) 2_656 .
Zn16 S6 Zn15 107.5(3) . 2_656
In16 S6 In15 107.5(3) . 2_656
Zn16 S6 In21 106.5(2) . .
In16 S6 In21 106.5(2) . .
Zn15 S6 In21 105.8(2) 2_656 .
In15 S6 In21 105.8(2) 2_656 .
In16 S9 In11 109.7(2) . .
Zn16 S9 Zn11 109.7(2) . .
Zn16 S9 In28 108.8(2) . 3_455
In16 S9 In28 108.8(2) . 3_455
In11 S9 In28 107.4(2) . 3_455
Zn11 S9 In28 107.4(2) . 3_455
Zn14 S13 Zn15 109.2(2) 2_656 2_656
In14 S13 In15 109.2(2) 2_656 2_656
Zn14 S13 Zn11 107.2(2) 2_656 .
Zn15 S13 Zn11 107.0(2) 2_656 .
In14 S13 In11 107.2(2) 2_656 .
In15 S13 In11 107.0(2) 2_656 .
Zn6 S22 Zn11 110.1(2) . .
In6 S22 In11 110.1(2) . .
Zn6 S22 In5 107.8(2) . .
In6 S22 In5 107.8(2) . .
Zn11 S22 In5 107.1(2) . .
In11 S22 In5 107.1(2) . .
Zn2 S14 Zn1 111.2(2) . 2_656
Zn2 S14 In12 110.3(2) . .
Zn1 S14 In12 109.2(2) 2_656 .
Zn2 S14 Zn12 110.3(2) . .
Zn1 S14 Zn12 109.2(2) 2_656 .
Zn2 S14 In11 108.6(2) . .
Zn1 S14 In11 107.5(2) 2_656 .
In12 S14 In11 110.0(2) . .
Zn2 S14 Zn11 108.6(2) . .
Zn1 S14 Zn11 107.5(2) 2_656 .
Zn12 S14 Zn11 110.0(2) . .
Zn1 S10 Zn2 111.1(2) . .
Zn1 S10 Zn13 111.0(2) . 2_656
Zn2 S10 Zn13 109.3(2) . 2_656
Zn1 S10 In13 111.0(2) . 2_656
Zn2 S10 In13 109.3(2) . 2_656
Zn1 S10 Zn15 109.7(2) . 2_656
Zn2 S10 Zn15 107.0(2) . 2_656
Zn13 S10 Zn15 108.5(2) 2_656 2_656
Zn1 S10 In15 109.7(2) . 2_656
Zn2 S10 In15 107.0(2) . 2_656
In13 S10 In15 108.5(2) 2_656 2_656
In13 S15 In12 107.9(3) . .
Zn13 S15 Zn12 107.9(3) . .
Zn13 S15 Zn18 107.4(4) . .
Zn12 S15 Zn18 106.9(4) . .
In13 S15 In18 112.6(19) . .
In12 S15 In18 105(2) . .
Zn1 S12 Zn9 109.9(2) . 2_656
Zn1 S12 In9 109.9(2) . 2_656
Zn1 S12 Zn6 108.6(2) . 2_656
Zn9 S12 Zn6 110.6(2) 2_656 2_656
Zn1 S12 In6 108.6(2) . 2_656
In9 S12 In6 110.6(2) 2_656 2_656
Zn1 S12 In7 109.0(2) . 2_656
In9 S12 In7 109.8(2) 2_656 2_656
In6 S12 In7 109.0(2) 2_656 2_656
Zn1 S12 Zn7 109.0(2) . 2_656
Zn9 S12 Zn7 109.8(2) 2_656 2_656
Zn6 S12 Zn7 109.0(2) 2_656 2_656
Zn12 S23 Zn7 105.1(3) . .
In12 S23 In7 105.1(3) . .
Zn12 S23 In5 106.7(3) . .
In12 S23 In5 106.7(3) . .
Zn7 S23 In5 105.5(3) . .
In7 S23 In5 105.5(3) . .
In23 S33 In1 103.1(2) . .
Zn9 S18 Zn14 107.4(3) . .
In9 S18 In14 107.4(3) . .
Zn9 S18 In8 108.0(2) . .
In9 S18 In8 108.0(2) . .
Zn14 S18 In8 106.9(2) . .
In14 S18 In8 106.9(2) . .
Zn6 S20 Zn14 109.3(2) . 2_656
In6 S20 In14 109.3(2) . 2_656
Zn6 S20 In8 108.2(2) . .
In6 S20 In8 108.2(2) . .
Zn14 S20 In8 106.8(2) 2_656 .
In14 S20 In8 106.8(2) 2_656 .
Zn9 S19 Zn15 108.1(2) . .
In9 S19 In15 108.1(2) . .
Zn9 S19 In10 108.7(2) . .
In9 S19 In10 108.7(2) . .
Zn15 S19 In10 107.0(2) . .
In15 S19 In10 107.0(2) . .
Zn7 S21 Zn13 108.3(3) . .
In7 S21 In13 108.3(3) . .
Zn7 S21 In10 109.2(3) . .
In7 S21 In10 109.2(3) . .
Zn13 S21 In10 106.9(2) . .
In13 S21 In10 106.9(2) . .
O1 S32 In3 118.0(5) . .
O1 S32 In1 110.4(6) . .
In3 S32 In1 108.2(2) . .
Zn22 S2 In20 109.8(3) . .
In22 S2 In20 109.8(3) . .
Zn22 S2 In25 108.0(3) . 3_455
In22 S2 In25 108.0(3) . 3_455
In20 S2 In25 104.3(2) . 3_455
Zn7 S28 In3 109.3(2) . .
In7 S28 In3 109.3(2) . .
Zn7 S28 In4 109.67(19) . .
In7 S28 In4 109.67(19) . .
In3 S28 In4 105.8(2) . .
Zn16 S8 In20 108.2(3) . .
In16 S8 In20 108.2(3) . .
Zn16 S8 In24 108.9(3) . 3_455
In16 S8 In24 108.9(3) . 3_455
In20 S8 In24 104.5(3) . 3_455
In4 S30 In1 104.3(2) . .
Zn9 S25 In3 108.5(2) . .
In9 S25 In3 108.5(2) . .
Zn9 S25 In2 108.3(2) . .
In9 S25 In2 108.3(2) . .
In3 S25 In2 105.8(2) . .
In8 S24 In2 105.0(2) . .
Zn6 S27 In2 106.9(2) . .
In6 S27 In2 106.9(2) . .
Zn6 S27 In4 106.9(2) . .
In6 S27 In4 106.9(2) . .
In2 S27 In4 105.6(2) . .
In5 S29 In4 104.0(2) . .
In2 S31 In1 106.6(3) . .
In10 S26 In3 103.5(2) . .
In8 S17 In8 105.2(3) . 2_656
In10 S3 In21 104.1(2) 2_656 .
Zn22 S4 Zn13 107.9(2) . 2_656
In22 S4 In13 107.9(2) . 2_656
Zn22 S4 In21 107.9(2) . .
In22 S4 In21 107.9(2) . .
Zn13 S4 In21 106.3(2) 2_656 .
In13 S4 In21 106.3(2) 2_656 .
In20 S1 In21 106.0(3) . .
Zn16 S7 Zn27 111.8(2) . 3_455
In16 S7 In27 111.8(2) . 3_455
Zn16 S7 Zn2 109.4(3) . .
In16 S7 Zn2 109.4(3) . .
Zn27 S7 Zn2 108.9(2) 3_455 .
In27 S7 Zn2 108.9(2) 3_455 .
In16 S7 In22 110.0(2) . .
In27 S7 In22 109.0(3) 3_455 .
Zn2 S7 In22 107.7(2) . .
Zn16 S7 Zn22 110.0(2) . .
Zn27 S7 Zn22 109.0(3) 3_455 .
Zn2 S7 Zn22 107.7(2) . .
In28 S43 In5 106.2(2) . 3_545
In12 S42 In27 106.1(3) 3_545 .
Zn12 S42 Zn27 106.1(3) 3_545 .
Zn12 S42 In28 110.4(3) 3_545 .
In12 S42 In28 110.4(3) 3_545 .
In27 S42 In28 104.5(3) . .
Zn27 S42 In28 104.5(3) . .
In18 S40 In26 110(2) 3_545 .
In18 S40 In27 106(2) 3_545 .
In26 S40 In27 108.6(2) . .
In26 S40 Zn27 108.6(2) . .
In26 S40 Zn18 109.7(4) . 3_545
Zn27 S40 Zn18 105.3(4) . 3_545
In28 S41 In24 105.3(2) . .
Zn27 S39 In25 110.4(3) . .
In27 S39 In25 110.4(3) . .
Zn27 S39 In24 108.9(2) . .
In27 S39 In24 108.9(2) . .
In25 S39 In24 106.0(2) . .
In24 S38 In23 106.2(2) . .
In25 S36 In26 104.7(3) . .
O1 S35 In25 115.6(5) . .
O1 S35 In23 107.8(5) . .
In25 S35 In23 106.0(3) . .
In26 S37 In26 105.3(4) . 2_756
Zn18 S5 Zn22 105.7(4) 2_656 .
In22 S5 In18 111.3(17) . 2_656
Zn18 S5 In26 107.5(4) 2_656 3_455
In22 S5 In26 106.4(3) . 3_455
Zn22 S5 In26 106.4(3) . 3_455
In18 S5 In26 105.1(17) 2_656 3_455
In20 S34 In23 106.4(3) 3_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S32 2.437(6) .
In1 S31 2.442(8) .
In1 S30 2.466(7) .
In1 S33 2.486(7) .
O1 S32 2.109(19) .
O1 S35 2.183(19) .
Zn1 S10 2.307(6) .
Zn1 S12 2.308(6) .
Zn1 S14 2.341(6) 2_656
Zn1 S16 2.373(5) .
In2 S31 2.431(8) .
In2 S24 2.433(6) .
In2 S27 2.457(6) .
In2 S25 2.474(6) .
Zn2 S14 2.321(6) .
Zn2 S11 2.329(5) .
Zn2 S7 2.342(6) .
Zn2 S10 2.383(6) .
In3 S32 2.390(6) .
In3 S28 2.443(5) .
In3 S26 2.451(7) .
In3 S25 2.472(6) .
In4 S30 2.430(7) .
In4 S29 2.450(6) .
In4 S27 2.486(6) .
In4 S28 2.492(5) .
In5 S43 2.404(6) 3_455
In5 S29 2.437(6) .
In5 S23 2.481(7) .
In5 S22 2.508(5) .
In8 S17 2.408(5) .
In8 S24 2.412(5) .
In8 S18 2.456(6) .
In8 S20 2.487(6) .
In10 S3 2.424(6) 2_656
In10 S26 2.434(6) .
In10 S21 2.455(7) .
In10 S19 2.463(6) .
In20 S34 2.384(7) 3_455
In20 S1 2.399(7) .
In20 S8 2.485(7) .
In20 S2 2.488(7) .
In21 S1 2.411(7) .
In21 S3 2.428(6) .
In21 S4 2.481(6) .
In21 S6 2.496(6) .
In23 S38 2.446(6) .
In23 S33 2.452(7) .
In23 S35 2.479(7) .
In23 S34 2.488(7) .
In24 S38 2.399(6) .
In24 S41 2.440(6) .
In24 S8 2.502(7) 3_545
In24 S39 2.504(7) .
In25 S36 2.397(8) .
In25 S35 2.400(6) .
In25 S39 2.433(7) .
In25 S2 2.551(7) 3_545
In26 S40 2.391(6) .
In26 S37 2.414(7) .
In26 S36 2.454(7) .
In26 S5 2.468(7) 3_545
In28 S43 2.398(6) .
In28 S41 2.404(6) .
In28 S42 2.464(8) .
In28 S9 2.480(5) 3_545
In14 S13 2.339(6) 2_656
In14 S20 2.342(6) 2_656
In14 S18 2.371(6) .
In14 S16 2.377(5) .
In12 S42 2.321(7) 3_455
In12 S15 2.353(6) .
In12 S14 2.362(6) .
In12 S23 2.391(7) .
In9 S19 2.323(6) .
In9 S12 2.342(6) 2_656
In9 S18 2.352(6) .
In9 S25 2.360(6) .
In27 S39 2.333(6) .
In27 S7 2.339(6) 3_545
In27 S40 2.410(6) .
In27 S42 2.461(7) .
In7 S21 2.311(6) .
In7 S28 2.327(5) .
In7 S12 2.376(6) 2_656
In7 S23 2.399(7) .
In6 S22 2.272(5) .
In6 S20 2.329(6) .
In6 S12 2.364(6) 2_656
In6 S27 2.426(6) .
In13 S15 2.335(7) .
In13 S21 2.380(6) .
In13 S4 2.389(6) 2_656
In13 S10 2.392(6) 2_656
In22 S2 2.312(7) .
In22 S4 2.350(6) .
In22 S5 2.378(7) .
In22 S7 2.409(6) .
In18 S40 2.18(7) 3_455
In18 S5 2.43(9) 2_656
In18 S15 2.48(8) .
In18 S11 2.53(7) .
In11 S22 2.333(5) .
In11 S9 2.375(5) .
In11 S13 2.401(6) .
In11 S14 2.421(6) .
In16 S9 2.306(6) .
In16 S7 2.329(6) .
In16 S8 2.337(7) .
In16 S6 2.357(7) .
In15 S13 2.368(6) 2_656
In15 S19 2.368(6) .
In15 S6 2.374(6) 2_656
In15 S10 2.437(6) 2_656
Zn14 S13 2.339(6) 2_656
Zn14 S20 2.342(6) 2_656
Zn14 S18 2.371(6) .
Zn14 S16 2.377(5) .
Zn12 S42 2.321(7) 3_455
Zn12 S15 2.353(6) .
Zn12 S14 2.362(6) .
Zn12 S23 2.391(7) .
Zn9 S19 2.323(6) .
Zn9 S12 2.342(6) 2_656
Zn9 S18 2.352(6) .
Zn9 S25 2.360(6) .
Zn27 S39 2.333(6) .
Zn27 S7 2.339(6) 3_545
Zn27 S40 2.410(6) .
Zn27 S42 2.461(7) .
Zn7 S21 2.311(6) .
Zn7 S28 2.327(5) .
Zn7 S12 2.376(6) 2_656
Zn7 S23 2.399(7) .
Zn6 S22 2.272(5) .
Zn6 S20 2.329(6) .
Zn6 S12 2.364(6) 2_656
Zn6 S27 2.426(6) .
Zn13 S15 2.335(7) .
Zn13 S21 2.380(6) .
Zn13 S4 2.389(6) 2_656
Zn13 S10 2.392(6) 2_656
Zn22 S2 2.312(7) .
Zn22 S4 2.350(6) .
Zn22 S5 2.378(7) .
Zn22 S7 2.409(6) .
Zn18 S5 2.367(15) 2_656
Zn18 S15 2.384(13) .
Zn18 S40 2.418(11) 3_455
Zn18 S11 2.421(12) .
Zn11 S22 2.333(5) .
Zn11 S9 2.375(5) .
Zn11 S13 2.401(6) .
Zn11 S14 2.421(6) .
Zn16 S9 2.306(6) .
Zn16 S7 2.329(6) .
Zn16 S8 2.337(7) .
Zn16 S6 2.357(7) .
Zn15 S13 2.368(6) 2_656
Zn15 S19 2.368(6) .
Zn15 S6 2.374(6) 2_656
Zn15 S10 2.437(6) 2_656
S16 Zn1 2.373(5) 2_656
S16 Zn14 2.377(5) 2_656
S16 In14 2.377(5) 2_656
S11 Zn2 2.329(5) 2_656
S11 Zn18 2.421(12) 2_656
S11 In18 2.53(7) 2_656
S6 Zn15 2.374(6) 2_656
S6 In15 2.374(6) 2_656
S9 In28 2.480(5) 3_455
S13 Zn14 2.339(6) 2_656
S13 In14 2.339(6) 2_656
S13 Zn15 2.368(6) 2_656
S13 In15 2.368(6) 2_656
S14 Zn1 2.341(6) 2_656
S10 Zn13 2.392(6) 2_656
S10 In13 2.392(6) 2_656
S10 Zn15 2.437(6) 2_656
S10 In15 2.437(6) 2_656
S12 Zn9 2.342(6) 2_656
S12 In9 2.342(6) 2_656
S12 Zn6 2.364(6) 2_656
S12 In6 2.364(6) 2_656
S12 In7 2.376(6) 2_656
S12 Zn7 2.376(6) 2_656
S20 Zn14 2.342(6) 2_656
S20 In14 2.342(6) 2_656
S2 In25 2.551(7) 3_455
S8 In24 2.502(7) 3_455
S17 In8 2.408(5) 2_656
S3 In10 2.424(6) 2_656
S4 Zn13 2.389(6) 2_656
S4 In13 2.389(6) 2_656
S7 Zn27 2.338(6) 3_455
S7 In27 2.338(6) 3_455
S43 In5 2.404(6) 3_545
S42 Zn12 2.321(7) 3_545
S42 In12 2.321(7) 3_545
S40 In18 2.18(7) 3_545
S40 Zn18 2.418(11) 3_545
S37 In26 2.414(7) 2_756
S5 Zn18 2.367(15) 2_656
S5 In18 2.43(9) 2_656
S5 In26 2.468(7) 3_455
S34 In20 2.384(7) 3_545
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 -0.011 -0.001 -0.009 13033 7113 ' '
