#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:26:41 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/14/2311447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311447
loop_
_publ_author_name
'Schwendtner, Karolina'
'Kolitsch, Uwe'
_publ_section_title
;
 MIn(HAsO₄)₂ (M = K, Rb, Cs): three
 new hydrogen-arsenates adopting two different structure types.
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1580
_journal_page_last               1586
_journal_paper_doi               10.1107/S205698901701355X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Cs In (H As O4)2'
_chemical_formula_moiety         'Cs In (H As O4)2'
_chemical_formula_sum            'As2 Cs H2 In O8'
_chemical_formula_weight         527.59
_chemical_name_common            'caesium indium bis(hydrogen arsenate)'
_chemical_name_systematic        'Caesium indium bis[hydrogen arsenate(V)]'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   8.6290(10)
_cell_length_b                   8.6290(10)
_cell_length_c                   56.986(11)
_cell_measurement_reflns_used    2985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.012
_cell_measurement_theta_min      3.078
_cell_volume                     3674.7(9)
_computing_cell_refinement
;
SCALEPACK (Otwinowski et al.,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski et al.,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            4350
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.025
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    15.337
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski et al.,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small pseudooctahedra'
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.086
_refine_diff_density_min         -0.857
_refine_ls_extinction_coef       0.000028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²+28.1228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1039
_reflns_number_total             1199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pj2047sup1.cif
_cod_data_source_block           CsInHAsO42
_cod_original_cell_volume        3674.7(11)
_cod_database_code               2311447
_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.
;
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.579
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cs Cs1 0.000000 0.000000 0.750000 0.02557(14) Uani d 1
Cs Cs2 0.000000 0.000000 0.66740(2) 0.02940(12) Uani d 1
In In1 0.333333 0.666667 0.75230(2) 0.00967(10) Uani d 1
In In2 0.333333 0.666667 0.666667 0.01033(12) Uani d 1
As As -0.41576(4) -0.38822(4) 0.71249(2) 0.01182(10) Uani d 1
O O1 0.4878(4) -0.4176(4) 0.68649(4) 0.0247(6) Uani d 1
O O2 -0.4350(3) -0.2496(3) 0.73117(4) 0.0154(5) Uani d 1
O O3 -0.1870(3) -0.2856(3) 0.70680(5) 0.0217(5) Uani d 1
O O4 0.4768(3) -0.1133(3) 0.77606(4) 0.0147(5) Uani d 1
H H -0.152(5) -0.354(4) 0.7115(6) 0.013(10) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
Cs Cs -0.3680 2.1192 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Cs1 O3 . 5_556 166.65(9)
O3 Cs1 O3 . 6_556 119.30(9)
O3 Cs1 O3 5_556 6_556 69.82(7)
O3 Cs1 O3 . 3 69.82(7)
O3 Cs1 O3 5_556 3 103.15(9)
O3 Cs1 O3 6_556 3 166.65(10)
O3 Cs1 O3 . 2 69.82(7)
O3 Cs1 O3 5_556 2 119.30(10)
O3 Cs1 O3 6_556 2 103.15(9)
O3 Cs1 O3 3 2 69.82(7)
O3 Cs1 O3 . 4_556 103.15(9)
O3 Cs1 O3 5_556 4_556 69.82(7)
O3 Cs1 O3 6_556 4_556 69.82(7)
O3 Cs1 O3 3 4_556 119.30(9)
O3 Cs1 O3 2 4_556 166.65(9)
O3 Cs1 O2 . . 47.28(6)
O3 Cs1 O2 5_556 . 119.81(6)
O3 Cs1 O2 6_556 . 126.64(6)
O3 Cs1 O2 3 . 66.62(6)
O3 Cs1 O2 2 . 111.83(6)
O3 Cs1 O2 4_556 . 67.00(6)
O3 Cs1 O2 . 6_556 126.65(6)
O3 Cs1 O2 5_556 6_556 66.61(6)
O3 Cs1 O2 6_556 6_556 47.28(6)
O3 Cs1 O2 3 6_556 119.81(6)
O3 Cs1 O2 2 6_556 67.01(6)
O3 Cs1 O2 4_556 6_556 111.83(6)
O2 Cs1 O2 . 6_556 170.75(8)
O3 Cs1 O2 . 4_556 67.01(6)
O3 Cs1 O2 5_556 4_556 111.83(6)
O3 Cs1 O2 6_556 4_556 66.61(6)
O3 Cs1 O2 3 4_556 126.65(6)
O3 Cs1 O2 2 4_556 119.81(6)
O3 Cs1 O2 4_556 4_556 47.28(6)
O2 Cs1 O2 . 4_556 61.36(8)
O2 Cs1 O2 6_556 4_556 110.71(3)
O3 Cs1 O2 . 3 111.83(6)
O3 Cs1 O2 5_556 3 67.01(6)
O3 Cs1 O2 6_556 3 119.81(6)
O3 Cs1 O2 3 3 47.28(6)
O3 Cs1 O2 2 3 66.61(6)
O3 Cs1 O2 4_556 3 126.65(6)
O2 Cs1 O2 . 3 110.71(3)
O2 Cs1 O2 6_556 3 77.59(7)
O2 Cs1 O2 4_556 3 170.75(8)
O3 Cs1 O2 . 5_556 119.82(6)
O3 Cs1 O2 5_556 5_556 47.28(6)
O3 Cs1 O2 6_556 5_556 111.83(6)
O3 Cs1 O2 3 5_556 67.01(6)
O3 Cs1 O2 2 5_556 126.65(6)
O3 Cs1 O2 4_556 5_556 66.61(6)
O2 Cs1 O2 . 5_556 77.59(7)
O2 Cs1 O2 6_556 5_556 110.71(3)
O2 Cs1 O2 4_556 5_556 110.71(3)
O2 Cs1 O2 3 5_556 61.36(8)
O3 Cs1 O2 . 2 66.61(6)
O3 Cs1 O2 5_556 2 126.65(6)
O3 Cs1 O2 6_556 2 67.01(6)
O3 Cs1 O2 3 2 111.83(6)
O3 Cs1 O2 2 2 47.28(6)
O3 Cs1 O2 4_556 2 119.81(6)
O2 Cs1 O2 . 2 110.71(3)
O2 Cs1 O2 6_556 2 61.36(8)
O2 Cs1 O2 4_556 2 77.59(7)
O2 Cs1 O2 3 2 110.71(3)
O2 Cs1 O2 5_556 2 170.75(8)
O3 Cs1 H . . 13.9(5)
O3 Cs1 H 5_556 . 170.1(7)
O3 Cs1 H 6_556 . 105.5(5)
O3 Cs1 H 3 . 83.1(5)
O3 Cs1 H 2 . 69.8(6)
O3 Cs1 H 4_556 . 100.5(7)
O2 Cs1 H . . 55.4(6)
O2 Cs1 H 6_556 . 117.1(6)
O2 Cs1 H 4_556 . 58.5(6)
O2 Cs1 H 3 . 122.2(6)
O2 Cs1 H 5_556 . 131.7(6)
O2 Cs1 H 2 . 55.8(6)
O3 Cs1 H . 2 83.1(5)
O3 Cs1 H 5_556 2 105.5(6)
O3 Cs1 H 6_556 2 100.5(6)
O3 Cs1 H 3 2 69.8(6)
O3 Cs1 H 2 2 13.9(5)
O3 Cs1 H 4_556 2 170.2(6)
O2 Cs1 H . 2 122.2(6)
O2 Cs1 H 6_556 2 58.5(6)
O2 Cs1 H 4_556 2 131.7(6)
O2 Cs1 H 3 2 55.8(6)
O2 Cs1 H 5_556 2 117.1(6)
O2 Cs1 H 2 2 55.4(6)
H Cs1 H . 2 83.7(8)
O3 Cs1 H . 3 69.8(6)
O3 Cs1 H 5_556 3 100.5(6)
O3 Cs1 H 6_556 3 170.2(6)
O3 Cs1 H 3 3 13.9(5)
O3 Cs1 H 2 3 83.1(5)
O3 Cs1 H 4_556 3 105.5(5)
O2 Cs1 H . 3 55.8(6)
O2 Cs1 H 6_556 3 131.7(6)
O2 Cs1 H 4_556 3 117.1(7)
O2 Cs1 H 3 3 55.4(6)
O2 Cs1 H 5_556 3 58.5(6)
O2 Cs1 H 2 3 122.2(6)
H Cs1 H . 3 83.7(8)
H Cs1 H 2 3 83.7(8)
O3 Cs2 O3 2 3 73.97(8)
O3 Cs2 O3 2 . 73.97(8)
O3 Cs2 O3 3 . 73.97(8)
O3 Cs2 O1 2 25_546 82.81(6)
O3 Cs2 O1 3 25_546 153.75(6)
O3 Cs2 O1 . 25_546 88.16(7)
O3 Cs2 O1 2 26_566 88.16(7)
O3 Cs2 O1 3 26_566 82.80(7)
O3 Cs2 O1 . 26_566 153.75(7)
O1 Cs2 O1 25_546 26_566 108.90(4)
O3 Cs2 O1 2 27_346 153.75(7)
O3 Cs2 O1 3 27_346 88.16(7)
O3 Cs2 O1 . 27_346 82.81(6)
O1 Cs2 O1 25_546 27_346 108.90(4)
O1 Cs2 O1 26_566 27_346 108.90(4)
O3 Cs2 O3 2 25_446 124.57(9)
O3 Cs2 O3 3 25_446 148.48(9)
O3 Cs2 O3 . 25_446 86.50(7)
O1 Cs2 O3 25_546 25_446 44.45(6)
O1 Cs2 O3 26_566 25_446 119.69(6)
O1 Cs2 O3 27_346 25_446 64.61(6)
O3 Cs2 O3 2 26_556 86.50(7)
O3 Cs2 O3 3 26_556 124.56(9)
O3 Cs2 O3 . 26_556 148.48(8)
O1 Cs2 O3 25_546 26_556 64.61(6)
O1 Cs2 O3 26_566 26_556 44.45(6)
O1 Cs2 O3 27_346 26_556 119.69(6)
O3 Cs2 O3 25_446 26_556 84.57(6)
O3 Cs2 O3 2 27_456 148.48(9)
O3 Cs2 O3 3 27_456 86.50(7)
O3 Cs2 O3 . 27_456 124.57(9)
O1 Cs2 O3 25_546 27_456 119.69(6)
O1 Cs2 O3 26_566 27_456 64.61(6)
O1 Cs2 O3 27_346 27_456 44.45(6)
O3 Cs2 O3 25_446 27_456 84.57(6)
O3 Cs2 O3 26_556 27_456 84.57(6)
O3 Cs2 O4 2 30_445 113.69(6)
O3 Cs2 O4 3 30_445 159.43(6)
O3 Cs2 O4 . 30_445 126.02(6)
O1 Cs2 O4 25_546 30_445 44.41(5)
O1 Cs2 O4 26_566 30_445 78.54(5)
O1 Cs2 O4 27_346 30_445 89.74(5)
O3 Cs2 O4 25_446 30_445 43.56(5)
O3 Cs2 O4 26_556 30_445 41.47(5)
O3 Cs2 O4 27_456 30_445 77.76(5)
O3 Cs2 O4 2 28_455 159.43(6)
O3 Cs2 O4 3 28_455 126.02(6)
O3 Cs2 O4 . 28_455 113.70(7)
O1 Cs2 O4 25_546 28_455 78.54(5)
O1 Cs2 O4 26_566 28_455 89.74(6)
O1 Cs2 O4 27_346 28_455 44.41(5)
O3 Cs2 O4 25_446 28_455 41.47(5)
O3 Cs2 O4 26_556 28_455 77.76(5)
O3 Cs2 O4 27_456 28_455 43.56(5)
O4 Cs2 O4 30_445 28_455 45.97(6)
O3 Cs2 O4 2 29 126.02(6)
O3 Cs2 O4 3 29 113.69(6)
O3 Cs2 O4 . 29 159.43(6)
O1 Cs2 O4 25_546 29 89.74(5)
O1 Cs2 O4 26_566 29 44.41(5)
O1 Cs2 O4 27_346 29 78.53(5)
O3 Cs2 O4 25_446 29 77.76(5)
O3 Cs2 O4 26_556 29 43.56(5)
O3 Cs2 O4 27_456 29 41.47(5)
O4 Cs2 O4 30_445 29 45.97(6)
O4 Cs2 O4 28_455 29 45.97(6)
O3 Cs2 As 2 27_456 174.10(5)
O3 Cs2 As 3 27_456 100.69(5)
O3 Cs2 As . 27_456 107.26(5)
O1 Cs2 As 25_546 27_456 102.94(4)
O1 Cs2 As 26_566 27_456 88.69(5)
O1 Cs2 As 27_346 27_456 25.24(4)
O3 Cs2 As 25_446 27_456 61.32(4)
O3 Cs2 As 26_556 27_456 94.72(4)
O3 Cs2 As 27_456 27_456 26.48(4)
O4 Cs2 As 30_445 27_456 70.49(4)
O4 Cs2 As 28_455 27_456 25.47(3)
O4 Cs2 As 29 27_456 53.44(4)
O3 Cs2 As 2 25_446 107.26(5)
O3 Cs2 As 3 25_446 174.10(5)
O3 Cs2 As . 25_446 100.69(5)
O1 Cs2 As 25_546 25_446 25.24(4)
O1 Cs2 As 26_566 25_446 102.94(4)
O1 Cs2 As 27_346 25_446 88.69(5)
O3 Cs2 As 25_446 25_446 26.48(4)
O3 Cs2 As 26_556 25_446 61.32(4)
O3 Cs2 As 27_456 25_446 94.72(4)
O4 Cs2 As 30_445 25_446 25.47(3)
O4 Cs2 As 28_455 25_446 53.44(4)
O4 Cs2 As 29 25_446 70.49(4)
As Cs2 As 27_456 25_446 78.314(13)
O3 Cs2 As 2 26_556 100.69(5)
O3 Cs2 As 3 26_556 107.26(5)
O3 Cs2 As . 26_556 174.10(5)
O1 Cs2 As 25_546 26_556 88.69(5)
O1 Cs2 As 26_566 26_556 25.24(4)
O1 Cs2 As 27_346 26_556 102.94(4)
O3 Cs2 As 25_446 26_556 94.72(4)
O3 Cs2 As 26_556 26_556 26.48(4)
O3 Cs2 As 27_456 26_556 61.32(4)
O4 Cs2 As 30_445 26_556 53.44(4)
O4 Cs2 As 28_455 26_556 70.49(4)
O4 Cs2 As 29 26_556 25.47(4)
As Cs2 As 27_456 26_556 78.314(13)
As Cs2 As 25_446 26_556 78.314(13)
O2 In1 O2 2_565 3 91.11(9)
O2 In1 O2 2_565 1_665 91.11(9)
O2 In1 O2 3 1_665 91.11(9)
O2 In1 O4 2_565 1_565 92.57(9)
O2 In1 O4 3 1_565 175.38(9)
O2 In1 O4 1_665 1_565 91.61(9)
O2 In1 O4 2_565 2 91.61(8)
O2 In1 O4 3 2 92.57(9)
O2 In1 O4 1_665 2 175.38(9)
O4 In1 O4 1_565 2 84.54(9)
O2 In1 O4 2_565 3_665 175.38(9)
O2 In1 O4 3 3_665 91.61(9)
O2 In1 O4 1_665 3_665 92.57(9)
O4 In1 O4 1_565 3_665 84.54(9)
O4 In1 O4 2 3_665 84.54(9)
O2 In1 Cs2 2_565 34 124.48(6)
O2 In1 Cs2 3 34 124.48(6)
O2 In1 Cs2 1_665 34 124.48(6)
O4 In1 Cs2 1_565 34 50.96(6)
O4 In1 Cs2 2 34 50.96(6)
O4 In1 Cs2 3_665 34 50.96(6)
O1 In2 O1 26_566 27_456 94.56(9)
O1 In2 O1 26_566 25_556 94.55(9)
O1 In2 O1 27_456 25_556 94.55(9)
O1 In2 O1 26_566 2 180.0
O1 In2 O1 27_456 2 85.45(9)
O1 In2 O1 25_556 2 85.45(9)
O1 In2 O1 26_566 3_665 85.45(9)
O1 In2 O1 27_456 3_665 180.0
O1 In2 O1 25_556 3_665 85.45(9)
O1 In2 O1 2 3_665 94.55(9)
O1 In2 O1 26_566 1_565 85.45(9)
O1 In2 O1 27_456 1_565 85.45(9)
O1 In2 O1 25_556 1_565 180.0
O1 In2 O1 2 1_565 94.55(9)
O1 In2 O1 3_665 1_565 94.55(9)
O1 In2 Cs2 26_566 25_556 56.94(8)
O1 In2 Cs2 27_456 25_556 72.56(8)
O1 In2 Cs2 25_556 25_556 146.29(7)
O1 In2 Cs2 2 25_556 123.06(8)
O1 In2 Cs2 3_665 25_556 107.44(8)
O1 In2 Cs2 1_565 25_556 33.71(7)
O1 In2 Cs2 26_566 1_565 123.06(8)
O1 In2 Cs2 27_456 1_565 107.44(8)
O1 In2 Cs2 25_556 1_565 33.71(7)
O1 In2 Cs2 2 1_565 56.94(8)
O1 In2 Cs2 3_665 1_565 72.56(8)
O1 In2 Cs2 1_565 1_565 146.29(7)
Cs2 In2 Cs2 25_556 1_565 180.0
O1 In2 Cs2 26_566 . 33.71(7)
O1 In2 Cs2 27_456 . 123.06(8)
O1 In2 Cs2 25_556 . 107.44(8)
O1 In2 Cs2 2 . 146.29(7)
O1 In2 Cs2 3_665 . 56.94(8)
O1 In2 Cs2 1_565 . 72.56(8)
Cs2 In2 Cs2 25_556 . 60.0
Cs2 In2 Cs2 1_565 . 120.0
O1 In2 Cs2 26_566 1_665 107.44(8)
O1 In2 Cs2 27_456 1_665 33.71(7)
O1 In2 Cs2 25_556 1_665 123.06(8)
O1 In2 Cs2 2 1_665 72.56(8)
O1 In2 Cs2 3_665 1_665 146.29(7)
O1 In2 Cs2 1_565 1_665 56.94(8)
Cs2 In2 Cs2 25_556 1_665 60.0
Cs2 In2 Cs2 1_565 1_665 120.0
Cs2 In2 Cs2 . 1_665 120.0
O1 In2 Cs2 26_566 25_456 72.56(8)
O1 In2 Cs2 27_456 25_456 146.29(7)
O1 In2 Cs2 25_556 25_456 56.94(8)
O1 In2 Cs2 2 25_456 107.44(8)
O1 In2 Cs2 3_665 25_456 33.71(7)
O1 In2 Cs2 1_565 25_456 123.06(8)
Cs2 In2 Cs2 25_556 25_456 120.0
Cs2 In2 Cs2 1_565 25_456 60.0
Cs2 In2 Cs2 . 25_456 60.0
Cs2 In2 Cs2 1_665 25_456 180.0
O1 In2 Cs2 26_566 25_566 146.29(7)
O1 In2 Cs2 27_456 25_566 56.94(8)
O1 In2 Cs2 25_556 25_566 72.56(8)
O1 In2 Cs2 2 25_566 33.71(7)
O1 In2 Cs2 3_665 25_566 123.06(8)
O1 In2 Cs2 1_565 25_566 107.44(8)
Cs2 In2 Cs2 25_556 25_566 120.0
Cs2 In2 Cs2 1_565 25_566 60.0
Cs2 In2 Cs2 . 25_566 180.0
Cs2 In2 Cs2 1_665 25_566 60.0
Cs2 In2 Cs2 25_456 25_566 120.0
O1 As O2 1_455 . 117.25(12)
O1 As O4 1_455 6_556 108.41(12)
O2 As O4 . 6_556 113.77(11)
O1 As O3 1_455 . 105.44(13)
O2 As O3 . . 104.33(12)
O4 As O3 6_556 . 106.72(11)
O1 As Cs2 1_455 25_446 61.74(9)
O2 As Cs2 . 25_446 174.14(8)
O4 As Cs2 6_556 25_446 71.50(8)
O3 As Cs2 . 25_446 71.06(9)
O1 As Cs1 1_455 . 139.73(11)
O2 As Cs1 . . 55.91(8)
O4 As Cs1 6_556 . 109.82(8)
O3 As Cs1 . . 51.15(9)
Cs2 As Cs1 25_446 . 120.598(10)
O1 As Cs2 1_455 . 75.26(11)
O2 As Cs2 . . 99.50(8)
O4 As Cs2 6_556 . 138.02(8)
O3 As Cs2 . . 37.36(8)
Cs2 As Cs2 25_446 . 74.638(9)
Cs1 As Cs2 . . 68.078(14)
As O1 In2 1_655 1_545 140.67(15)
As O1 Cs2 1_655 25_546 93.02(10)
In2 O1 Cs2 1_545 25_546 126.03(9)
As O1 Cs2 1_655 1_655 82.42(10)
In2 O1 Cs2 1_545 1_655 97.96(9)
Cs2 O1 Cs2 25_546 1_655 80.74(5)
As O1 Cs2 1_655 1_545 118.31(12)
In2 O1 Cs2 1_545 1_545 82.33(8)
Cs2 O1 Cs2 25_546 1_545 72.50(5)
Cs2 O1 Cs2 1_655 1_545 146.39(6)
As O2 In1 . 1_445 122.05(12)
As O2 Cs1 . . 100.33(9)
In1 O2 Cs1 1_445 . 125.68(9)
As O2 Cs2 . . 60.78(7)
In1 O2 Cs2 1_445 . 162.87(9)
Cs1 O2 Cs2 . . 66.29(4)
As O3 Cs2 . . 122.83(12)
As O3 Cs1 . . 104.40(11)
Cs2 O3 Cs1 . . 94.64(7)
As O3 Cs2 . 25_446 82.46(10)
Cs2 O3 Cs2 . 25_446 93.50(7)
Cs1 O3 Cs2 . 25_446 164.05(8)
As O3 H . . 107(3)
Cs2 O3 H . . 124(3)
Cs1 O3 H . . 94(3)
Cs2 O3 H 25_446 . 70(3)
As O4 In1 6_556 1_545 129.32(12)
As O4 Cs2 6_556 34_545 83.03(8)
In1 O4 Cs2 1_545 34_545 102.24(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 O3 . 3.280(3) y
Cs1 O3 5_556 3.280(3) y
Cs1 O3 6_556 3.280(3) y
Cs1 O3 3 3.280(3) y
Cs1 O3 2 3.280(3) y
Cs1 O3 4_556 3.280(3) y
Cs1 O2 . 3.434(2) y
Cs1 O2 6_556 3.434(2) y
Cs1 O2 4_556 3.434(2) y
Cs1 O2 3 3.434(2) y
Cs1 O2 5_556 3.434(2) y
Cs1 O2 2 3.434(2) y
Cs1 H . 3.44(4) ?
Cs1 H 2 3.44(4) ?
Cs1 H 3 3.44(4) ?
Cs2 O3 2 3.121(3) y
Cs2 O3 3 3.121(2) y
Cs2 O3 . 3.121(3) y
Cs2 O1 25_546 3.419(3) y
Cs2 O1 26_566 3.419(3) y
Cs2 O1 27_346 3.419(3) y
Cs2 O3 25_446 3.698(3) y
Cs2 O3 26_556 3.698(3) y
Cs2 O3 27_456 3.698(3) y
Cs2 O4 30_445 3.703(2) y
Cs2 O4 28_455 3.703(2) y
Cs2 O4 29 3.703(2) y
Cs2 As 27_456 3.8762(6) ?
Cs2 As 25_446 3.8762(6) ?
Cs2 As 26_556 3.8762(6) ?
In1 O2 2_565 2.127(2) y
In1 O2 3 2.127(2) y
In1 O2 1_665 2.127(2) y
In1 O4 1_565 2.150(2) y
In1 O4 2 2.150(2) y
In1 O4 3_665 2.150(2) y
In2 O1 26_566 2.133(2) y
In2 O1 27_456 2.133(3) y
In2 O1 25_556 2.133(2) y
In2 O1 2 2.133(2) y
In2 O1 3_665 2.133(3) y
In2 O1 1_565 2.133(2) y
As O1 1_455 1.655(2) y
As O2 . 1.671(2) y
As O4 6_556 1.679(2) y
As O3 . 1.743(3) y
O3 H . 0.83(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H O4 4_546 0.83(3) 1.80(3) 2.621(3) 170(4)
