#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:35:51 +0200 (Wed 06 de Aug de 2025) $
#$Revision: 301646 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/44/1574428.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_1574428
loop_
_publ_author_name
'Pei, Shao-Min'
'Wu, Fan'
'Zhang, Ming-Shu'
'Chen, Wen-Fa'
'Jiang, Xiao-Ming'
'Liu, Bin-Wen'
'Guo, Guo-Cong'
_publ_section_title
;
 Non-centrosymmetric structures designed rationally via a
 "dimensionality addition" strategy toward the promising nonlinear optical
 family [A-X][In-Se] (A = K/Ba and Rb/Ba; X = Cl and Br).
;
_journal_issue                   14
_journal_name_full               'Materials horizons'
_journal_page_first              5204
_journal_page_last               5210
_journal_paper_doi               10.1039/d5mh00011d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'Cl K5 In14 Se23'
_chemical_formula_sum            'Cl In14 K5 Se23'
_chemical_formula_weight         3654.51
_chemical_melting_point          ?
_chemical_name_common            K5ClIn14Se23
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                93.193(2)
_cell_angle_beta                 94.436(2)
_cell_angle_gamma                98.838(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0671(2)
_cell_length_b                   12.1162(3)
_cell_length_c                   12.1238(3)
_cell_measurement_reflns_used    17956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.7000
_cell_measurement_theta_min      29.3480
_cell_volume                     1309.06(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.689
_exptl_absorpt_coefficient_mu    22.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61597
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.636
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_coef       0.00213(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0285
_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)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8349
_reflns_number_total             9326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5mh00011d2.cif
_cod_data_source_block           K5ClIn14Se23
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574428--1574433.cif.
;
_cod_database_code               1574428
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.42052(11) 0.63980(8) 0.90462(8) 0.0206(2) Uani 1 1 d . . . . .
In2 In 0.71336(10) 0.20834(8) 0.63690(8) 0.0208(2) Uani 1 1 d . . . . .
In3 In 0.62935(10) 0.56899(8) 0.20891(8) 0.0204(2) Uani 1 1 d . . . . .
In4 In 0.56274(10) 0.93515(7) 0.76196(7) 0.0202(2) Uani 1 1 d . . . . .
In5 In 0.35516(10) 0.99405(8) 0.48726(7) 0.0191(2) Uani 1 1 d . . . . .
In6 In 0.78119(10) 0.86530(8) 0.05654(7) 0.0193(2) Uani 1 1 d . . . . .
In7 In 0.40412(11) 0.82048(8) 0.19915(8) 0.0216(2) Uani 1 1 d . . . . .
In8 In 0.10825(11) 0.24821(9) 0.47195(8) 0.0217(2) Uani 1 1 d . . . . .
In9 In 0.34040(10) 0.18067(8) 0.77254(7) 0.0221(2) Uani 1 1 d . . . . .
In10 In 0.07651(10) 0.43922(7) 0.76671(7) 0.0201(3) Uani 1 1 d . . . . .
In11 In 0.26719(10) 0.36032(8) 0.06009(7) 0.0200(2) Uani 1 1 d . . . . .
In12 In 0.12524(10) 0.06762(8) 0.19128(7) 0.0200(3) Uani 1 1 d . . . . .
In13 In 0.02065(11) 0.59205(8) 0.04574(8) 0.0219(2) Uani 1 1 d . . . . .
In14 In 0.49102(10) 0.29639(8) 0.34211(7) 0.0202(2) Uani 1 1 d . . . . .
Se1 Se 0.66301(13) 0.76861(10) 0.86417(9) 0.0176(3) Uani 1 1 d . . . . .
Se2 Se 0.58717(13) 0.12882(10) 0.43853(10) 0.0189(3) Uani 1 1 d . . . . .
Se3 Se 0.92875(13) 0.35956(11) 0.57773(10) 0.0178(3) Uani 1 1 d . . . . .
Se4 Se 0.24629(14) 0.74899(12) 0.01206(11) 0.0217(3) Uani 1 1 d . . . . .
Se5 Se 0.56706(16) 0.32550(11) 0.75226(12) 0.0332(3) Uani 1 1 d . . . . .
Se6 Se 0.87067(14) 0.70755(11) 0.17405(10) 0.0183(3) Uani 1 1 d . . . . .
Se7 Se 0.62170(14) 0.96994(11) 0.17323(10) 0.0257(3) Uani 1 1 d . . . . .
Se8 Se 0.20048(13) 0.90319(10) 0.30602(9) 0.0180(3) Uani 1 1 d . . . . .
Se9 Se 0.51511(14) 0.48019(10) 0.01193(10) 0.0203(3) Uani 1 1 d . . . . .
Se10 Se 0.29712(14) 0.57496(12) 0.71403(10) 0.0288(3) Uani 1 1 d . . . . .
Se11 Se 0.16695(14) 0.08677(11) 0.59669(10) 0.0213(3) Uani 1 1 d . . . . .
Se12 Se 0.88455(15) 0.53710(14) 0.85704(12) 0.0403(4) Uani 1 1 d . . . . .
Se13 Se 0.46936(16) 0.67205(12) 0.32516(11) 0.0321(3) Uani 1 1 d . . . . .
Se14 Se 0.81260(14) 0.04537(12) 0.72058(12) 0.0350(4) Uani 1 1 d . . . . .
Se15 Se 0.94410(14) 0.15016(12) 0.30725(11) 0.0262(3) Uani 1 1 d . . . . .
Se16 Se 0.00000(14) 0.00000(12) 0.00000(10) 0.0251(3) Uani 1 1 d . . . . .
Se17 Se 0.73445(14) 0.41363(12) 0.30265(12) 0.0321(4) Uani 1 1 d . . . . .
Se18 Se 0.42325(17) 0.82945(11) 0.58579(11) 0.0322(4) Uani 1 1 d . . . . .
Se19 Se 0.39751(17) 0.02290(12) 0.88946(11) 0.0316(3) Uani 1 1 d . . . . .
Se20 Se 0.13122(14) 0.26615(10) 0.87281(10) 0.0195(3) Uani 1 1 d . . . . .
Se21 Se 0.37376(13) 0.19582(10) 0.15131(9) 0.0185(3) Uani 1 1 d . . . . .
Se22 Se 0.07178(17) 0.43487(12) 0.16519(11) 0.0321(3) Uani 1 1 d . . . . .
Se23 Se 0.32914(15) 0.39879(11) 0.45699(11) 0.0284(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9108(4) 0.7213(3) 0.5483(3) 0.0377(8) Uani 1 1 d . . . . .
K1 K 0.7556(5) 0.2218(4) 0.0148(5) 0.0940(17) Uani 1 1 d . . . . .
K2 K 0.0840(4) 0.8274(3) 0.7596(3) 0.0581(10) Uani 1 1 d . . . . .
K3 K 0.7866(4) 0.9040(3) 0.4338(3) 0.0535(10) Uani 1 1 d . . . . .
K4 K 0.1144(4) 0.6036(3) 0.4174(3) 0.0632(10) Uani 1 1 d . . . . .
K5 K 0.6375(4) 0.5644(3) 0.5974(3) 0.0628(11) 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
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
In In -0.7276 1.3100 '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
_geom_angle_publ_flag
Se10 In1 Se1 103.21(5) . . ?
Se10 In1 Se4 109.60(6) . 1_556 ?
Se1 In1 Se4 111.64(5) . 1_556 ?
Se10 In1 Se9 113.37(5) . 1_556 ?
Se1 In1 Se9 104.40(5) . 1_556 ?
Se4 In1 Se9 114.00(5) 1_556 1_556 ?
Se14 In2 Se5 119.08(6) . . ?
Se14 In2 Se3 112.40(5) . . ?
Se5 In2 Se3 102.29(5) . . ?
Se14 In2 Se2 105.06(5) . . ?
Se5 In2 Se2 116.86(5) . . ?
Se3 In2 Se2 99.55(4) . . ?
Se13 In3 Se17 114.59(6) . . ?
Se13 In3 Se6 108.63(5) . . ?
Se17 In3 Se6 102.93(5) . . ?
Se13 In3 Se9 118.45(5) . . ?
Se17 In3 Se9 105.13(5) . . ?
Se6 In3 Se9 105.69(5) . . ?
Se19 In4 Se14 119.97(6) 1_565 1_565 ?
Se19 In4 Se18 114.68(6) 1_565 . ?
Se14 In4 Se18 111.08(6) 1_565 . ?
Se19 In4 Se1 107.84(5) 1_565 . ?
Se14 In4 Se1 99.08(5) 1_565 . ?
Se18 In4 Se1 101.01(5) . . ?
Se18 In5 Se2 112.77(6) . 1_565 ?
Se18 In5 Se11 109.49(6) . 1_565 ?
Se2 In5 Se11 115.21(5) 1_565 1_565 ?
Se18 In5 Se8 103.76(5) . . ?
Se2 In5 Se8 109.83(5) 1_565 . ?
Se11 In5 Se8 104.88(5) 1_565 . ?
Se7 In6 Se16 109.81(5) . 1_665 ?
Se7 In6 Se1 118.61(5) . 1_554 ?
Se16 In6 Se1 101.68(5) 1_665 1_554 ?
Se7 In6 Se6 107.88(5) . . ?
Se16 In6 Se6 111.88(5) 1_665 . ?
Se1 In6 Se6 106.93(5) 1_554 . ?
Se7 In7 Se13 114.02(6) . . ?
Se7 In7 Se4 112.26(5) . . ?
Se13 In7 Se4 116.47(6) . . ?
Se7 In7 Se8 111.13(5) . . ?
Se13 In7 Se8 101.40(6) . . ?
Se4 In7 Se8 99.91(5) . . ?
Se23 In8 Se15 123.74(6) . 1_455 ?
Se23 In8 Se3 101.56(5) . 1_455 ?
Se15 In8 Se3 103.96(5) 1_455 1_455 ?
Se23 In8 Se11 114.28(5) . . ?
Se15 In8 Se11 104.86(5) 1_455 . ?
Se3 In8 Se11 106.81(5) 1_455 . ?
Se5 In9 Se19 113.52(6) . . ?
Se5 In9 Se20 112.29(5) . . ?
Se19 In9 Se20 104.47(5) . . ?
Se5 In9 Se11 120.83(6) . . ?
Se19 In9 Se11 106.60(5) . . ?
Se20 In9 Se11 96.87(5) . . ?
Se10 In10 Se12 112.62(6) . 1_455 ?
Se10 In10 Se20 118.20(6) . . ?
Se12 In10 Se20 111.44(6) 1_455 . ?
Se10 In10 Se3 104.89(5) . 1_455 ?
Se12 In10 Se3 101.48(5) 1_455 1_455 ?
Se20 In10 Se3 106.34(5) . 1_455 ?
Se22 In11 Se9 124.53(6) . . ?
Se22 In11 Se21 113.78(5) . . ?
Se9 In11 Se21 100.15(5) . . ?
Se22 In11 Se20 106.61(5) . 1_554 ?
Se9 In11 Se20 106.62(5) . 1_554 ?
Se21 In11 Se20 103.09(5) . 1_554 ?
Se15 In12 Se16 110.32(6) 1_455 . ?
Se15 In12 Se21 118.67(5) 1_455 . ?
Se16 In12 Se21 104.01(5) . . ?
Se15 In12 Se8 103.76(5) 1_455 1_545 ?
Se16 In12 Se8 112.69(5) . 1_545 ?
Se21 In12 Se8 107.61(5) . 1_545 ?
Se12 In13 Se22 117.05(6) 1_454 . ?
Se12 In13 Se6 112.61(5) 1_454 1_455 ?
Se22 In13 Se6 102.08(5) . 1_455 ?
Se12 In13 Se4 105.12(6) 1_454 . ?
Se22 In13 Se4 118.67(6) . . ?
Se6 In13 Se4 100.13(5) 1_455 . ?
Se23 In14 Se17 114.28(6) . . ?
Se23 In14 Se21 118.45(5) . . ?
Se17 In14 Se21 105.93(5) . . ?
Se23 In14 Se2 113.94(5) . . ?
Se17 In14 Se2 101.59(5) . . ?
Se21 In14 Se2 100.50(5) . . ?
In1 Se1 In6 105.89(5) . 1_556 ?
In1 Se1 In4 103.69(5) . . ?
In6 Se1 In4 103.09(5) 1_556 . ?
In1 Se1 K5 83.59(7) . . ?
In6 Se1 K5 155.68(8) 1_556 . ?
In4 Se1 K5 96.06(7) . . ?
In5 Se2 In14 107.64(5) 1_545 . ?
In5 Se2 In2 102.11(5) 1_545 . ?
In14 Se2 In2 106.94(5) . . ?
In5 Se2 K3 88.89(7) 1_545 1_545 ?
In14 Se2 K3 150.41(8) . 1_545 ?
In2 Se2 K3 92.77(7) . 1_545 ?
In10 Se3 In8 106.34(5) 1_655 1_655 ?
In10 Se3 In2 103.46(5) 1_655 . ?
In8 Se3 In2 106.20(5) 1_655 . ?
In10 Se3 K4 93.25(7) 1_655 1_655 ?
In8 Se3 K4 82.49(7) 1_655 1_655 ?
In2 Se3 K4 157.76(7) . 1_655 ?
In10 Se3 K5 93.38(7) 1_655 . ?
In8 Se3 K5 153.86(8) 1_655 . ?
In2 Se3 K5 85.04(7) . . ?
K4 Se3 K5 79.35(9) 1_655 . ?
In1 Se4 In7 104.20(5) 1_554 . ?
In1 Se4 In13 103.22(5) 1_554 . ?
In7 Se4 In13 110.52(5) . . ?
In1 Se4 K2 90.34(8) 1_554 1_554 ?
In7 Se4 K2 145.45(8) . 1_554 ?
In13 Se4 K2 95.90(7) . 1_554 ?
In2 Se5 In9 99.33(5) . . ?
In2 Se5 K5 94.79(8) . . ?
In9 Se5 K5 134.80(9) . . ?
In2 Se5 K1 88.59(10) . 1_556 ?
In9 Se5 K1 88.00(9) . 1_556 ?
K5 Se5 K1 135.29(11) . 1_556 ?
In3 Se6 In13 105.35(5) . 1_655 ?
In3 Se6 In6 106.78(5) . . ?
In13 Se6 In6 107.05(5) 1_655 . ?
In3 Se6 K4 93.31(7) . 1_655 ?
In13 Se6 K4 84.47(7) 1_655 1_655 ?
In6 Se6 K4 152.65(7) . 1_655 ?
In7 Se7 In6 102.31(5) . . ?
In7 Se7 K3 87.18(7) . . ?
In6 Se7 K3 95.43(8) . . ?
In7 Se7 K1 145.24(9) . 1_565 ?
In6 Se7 K1 86.32(10) . 1_565 ?
K3 Se7 K1 125.91(10) . 1_565 ?
In5 Se8 In7 102.06(5) . . ?
In5 Se8 In12 107.16(5) . 1_565 ?
In7 Se8 In12 106.18(5) . 1_565 ?
In5 Se8 K4 94.83(7) . . ?
In7 Se8 K4 85.00(7) . . ?
In12 Se8 K4 152.17(7) 1_565 . ?
In1 Se9 In11 102.93(5) 1_554 . ?
In1 Se9 In3 106.95(5) 1_554 . ?
In11 Se9 In3 101.50(5) . . ?
In1 Se10 In10 99.43(5) . . ?
In1 Se10 K5 94.00(7) . . ?
In10 Se10 K5 138.14(9) . . ?
In1 Se10 K2 83.53(6) . . ?
In10 Se10 K2 91.38(7) . . ?
K5 Se10 K2 129.63(10) . . ?
In1 Se10 K4 156.98(8) . . ?
In10 Se10 K4 93.96(7) . . ?
K5 Se10 K4 88.28(9) . . ?
K2 Se10 K4 77.49(8) . . ?
In5 Se11 In8 102.80(5) 1_545 . ?
In5 Se11 In9 101.40(5) 1_545 . ?
In8 Se11 In9 107.42(5) . . ?
In5 Se11 K2 90.73(7) 1_545 1_545 ?
In8 Se11 K2 157.27(8) . 1_545 ?
In9 Se11 K2 87.29(6) . 1_545 ?
In13 Se12 In10 100.04(5) 1_656 1_655 ?
In13 Se12 K5 157.72(9) 1_656 . ?
In10 Se12 K5 97.76(8) 1_655 . ?
In3 Se13 In7 101.99(6) . . ?
In3 Se13 K4 134.17(9) . . ?
In7 Se13 K4 96.46(8) . . ?
In3 Se13 K3 94.74(7) . . ?
In7 Se13 K3 82.17(7) . . ?
K4 Se13 K3 129.38(9) . . ?
In3 Se13 K5 91.77(8) . . ?
In7 Se13 K5 154.79(8) . . ?
K4 Se13 K5 88.59(9) . . ?
K3 Se13 K5 75.65(8) . . ?
In2 Se14 In4 97.85(5) . 1_545 ?
In2 Se14 K3 88.68(7) . 1_545 ?
In4 Se14 K3 92.26(7) 1_545 1_545 ?
In2 Se14 K2 156.10(8) . 1_645 ?
In4 Se14 K2 102.37(7) 1_545 1_645 ?
K3 Se14 K2 78.00(8) 1_545 1_645 ?
In8 Se15 In12 103.73(5) 1_655 1_655 ?
In8 Se15 K3 98.85(7) 1_655 1_545 ?
In12 Se15 K3 99.45(8) 1_655 1_545 ?
In6 Se16 In12 98.87(5) 1_445 . ?
In6 Se16 K2 97.47(7) 1_445 1_544 ?
In12 Se16 K2 136.76(8) . 1_544 ?
In6 Se16 K1 87.25(9) 1_445 1_455 ?
In12 Se16 K1 90.38(9) . 1_455 ?
K2 Se16 K1 130.22(11) 1_544 1_455 ?
In3 Se17 In14 98.86(5) . . ?
In5 Se18 In4 98.72(5) . . ?
In5 Se18 K2 90.88(8) . . ?
In4 Se18 K2 82.20(7) . . ?
In5 Se18 K3 81.05(7) . . ?
In4 Se18 K3 88.72(7) . . ?
K2 Se18 K3 166.83(9) . . ?
In9 Se19 In4 98.58(5) . 1_545 ?
In9 Se19 K2 93.60(8) . 1_545 ?
In4 Se19 K2 87.99(8) 1_545 1_545 ?
In9 Se19 K1 87.34(9) . 1_556 ?
In4 Se19 K1 87.45(10) 1_545 1_556 ?
K2 Se19 K1 175.44(12) 1_545 1_556 ?
In10 Se20 In11 102.04(5) . 1_556 ?
In10 Se20 In9 107.12(5) . . ?
In11 Se20 In9 104.69(5) 1_556 . ?
In10 Se20 K1 96.22(9) . 1_456 ?
In11 Se20 K1 88.95(8) 1_556 1_456 ?
In9 Se20 K1 149.45(9) . 1_456 ?
In11 Se21 In14 100.27(5) . . ?
In11 Se21 In12 100.95(5) . . ?
In14 Se21 In12 106.55(5) . . ?
In11 Se21 K1 98.55(9) . . ?
In14 Se21 K1 94.87(8) . . ?
In12 Se21 K1 147.73(9) . . ?
In11 Se22 In13 99.64(6) . . ?
In11 Se22 K4 129.41(8) . . ?
In13 Se22 K4 94.39(8) . . ?
In11 Se22 K1 92.56(10) . 1_455 ?
In13 Se22 K1 94.10(9) . 1_455 ?
K4 Se22 K1 134.72(12) . 1_455 ?
In14 Se23 In8 101.52(5) . . ?
In14 Se23 K4 136.22(8) . . ?
In8 Se23 K4 94.13(8) . . ?
In14 Se23 K5 91.94(8) . . ?
In8 Se23 K5 145.66(9) . . ?
K4 Se23 K5 97.67(10) . . ?
K3 Cl1 K4 114.79(15) . 1_655 ?
K3 Cl1 K5 103.95(15) . . ?
K4 Cl1 K5 111.66(15) 1_655 . ?
K3 Cl1 K2 106.89(15) . 1_655 ?
K4 Cl1 K2 108.59(15) 1_655 1_655 ?
K5 Cl1 K2 110.82(15) . 1_655 ?
Se16 K1 Se7 66.66(9) 1_655 1_545 ?
Se16 K1 Se22 92.32(10) 1_655 1_655 ?
Se7 K1 Se22 115.58(13) 1_545 1_655 ?
Se16 K1 Se5 122.07(15) 1_655 1_554 ?
Se7 K1 Se5 128.79(13) 1_545 1_554 ?
Se22 K1 Se5 114.27(14) 1_655 1_554 ?
Se16 K1 Se19 93.95(12) 1_655 1_554 ?
Se7 K1 Se19 62.71(8) 1_545 1_554 ?
Se22 K1 Se19 171.93(18) 1_655 1_554 ?
Se5 K1 Se19 66.28(8) 1_554 1_554 ?
Se16 K1 Se20 58.14(8) 1_655 1_654 ?
Se7 K1 Se20 124.53(14) 1_545 1_654 ?
Se22 K1 Se20 64.14(8) 1_655 1_654 ?
Se5 K1 Se20 87.57(12) 1_554 1_654 ?
Se19 K1 Se20 123.68(15) 1_554 1_654 ?
Se16 K1 Se21 125.47(15) 1_655 . ?
Se7 K1 Se21 59.09(9) 1_545 . ?
Se22 K1 Se21 114.79(14) 1_655 . ?
Se5 K1 Se21 89.88(10) 1_554 . ?
Se19 K1 Se21 57.27(7) 1_554 . ?
Se20 K1 Se21 176.39(16) 1_654 . ?
Cl1 K2 Se4 139.75(15) 1_455 1_556 ?
Cl1 K2 Se19 147.95(15) 1_455 1_565 ?
Se4 K2 Se19 64.64(7) 1_556 1_565 ?
Cl1 K2 Se16 135.27(15) 1_455 1_566 ?
Se4 K2 Se16 68.04(7) 1_556 1_566 ?
Se19 K2 Se16 64.97(7) 1_565 1_566 ?
Cl1 K2 Se11 85.18(11) 1_455 1_565 ?
Se4 K2 Se11 132.58(11) 1_556 1_565 ?
Se19 K2 Se11 67.97(7) 1_565 1_565 ?
Se16 K2 Se11 90.80(9) 1_566 1_565 ?
Cl1 K2 Se18 83.30(11) 1_455 . ?
Se4 K2 Se18 98.90(10) 1_556 . ?
Se19 K2 Se18 70.17(8) 1_565 . ?
Se16 K2 Se18 134.61(10) 1_566 . ?
Se11 K2 Se18 65.80(7) 1_565 . ?
Cl1 K2 Se10 81.21(11) 1_455 . ?
Se4 K2 Se10 68.15(7) 1_556 . ?
Se19 K2 Se10 97.22(9) 1_565 . ?
Se16 K2 Se10 136.17(10) 1_566 . ?
Se11 K2 Se10 120.58(11) 1_565 . ?
Se18 K2 Se10 55.31(6) . . ?
Cl1 K2 Se14 82.00(11) 1_455 1_465 ?
Se4 K2 Se14 127.40(11) 1_556 1_465 ?
Se19 K2 Se14 96.15(9) 1_565 1_465 ?
Se16 K2 Se14 59.63(7) 1_566 1_465 ?
Se11 K2 Se14 56.10(6) 1_565 1_465 ?
Se18 K2 Se14 120.87(10) . 1_465 ?
Se10 K2 Se14 163.13(10) . 1_465 ?
Cl1 K2 K3 36.43(9) 1_455 1_455 ?
Se4 K2 K3 170.67(12) 1_556 1_455 ?
Se19 K2 K3 123.00(10) 1_565 1_455 ?
Se16 K2 K3 109.21(10) 1_566 1_455 ?
Se11 K2 K3 55.19(6) 1_565 1_455 ?
Se18 K2 K3 89.26(8) . 1_455 ?
Se10 K2 K3 113.77(9) . 1_455 ?
Se14 K2 K3 49.74(6) 1_465 1_455 ?
Cl1 K2 K4 35.59(9) 1_455 . ?
Se4 K2 K4 119.23(11) 1_556 . ?
Se19 K2 K4 122.41(11) 1_565 . ?
Se16 K2 K4 170.83(11) 1_566 . ?
Se11 K2 K4 87.61(8) 1_565 . ?
Se18 K2 K4 52.25(7) . . ?
Se10 K2 K4 51.27(6) . . ?
Se14 K2 K4 112.40(9) 1_465 . ?
K3 K2 K4 62.66(7) 1_455 . ?
Cl1 K2 K5 34.52(9) 1_455 1_455 ?
Se4 K2 K5 114.30(10) 1_556 1_455 ?
Se19 K2 K5 176.96(12) 1_565 1_455 ?
Se16 K2 K5 112.01(10) 1_566 1_455 ?
Se11 K2 K5 112.94(9) 1_565 1_455 ?
Se18 K2 K5 112.88(9) . 1_455 ?
Se10 K2 K5 84.82(8) . 1_455 ?
Se14 K2 K5 82.27(8) 1_465 1_455 ?
K3 K2 K5 57.77(7) 1_455 1_455 ?
K4 K2 K5 60.63(8) . 1_455 ?
Cl1 K3 Se2 150.31(15) . 1_565 ?
Cl1 K3 Se7 142.62(13) . . ?
Se2 K3 Se7 63.42(6) 1_565 . ?
Cl1 K3 Se15 135.09(14) . 1_565 ?
Se2 K3 Se15 62.97(7) 1_565 1_565 ?
Se7 K3 Se15 60.17(6) . 1_565 ?
Cl1 K3 Se14 84.63(10) . 1_565 ?
Se2 K3 Se14 68.73(7) 1_565 1_565 ?
Se7 K3 Se14 131.99(11) . 1_565 ?
Se15 K3 Se14 94.94(9) 1_565 1_565 ?
Cl1 K3 Se13 84.24(10) . . ?
Se2 K3 Se13 98.98(9) 1_565 . ?
Se7 K3 Se13 70.05(7) . . ?
Se15 K3 Se13 130.06(10) 1_565 . ?
Se14 K3 Se13 122.80(11) 1_565 . ?
Cl1 K3 Se18 88.16(11) . . ?
Se2 K3 Se18 69.75(8) 1_565 . ?
Se7 K3 Se18 99.29(9) . . ?
Se15 K3 Se18 132.72(11) 1_565 . ?
Se14 K3 Se18 66.63(7) 1_565 . ?
Se13 K3 Se18 57.10(6) . . ?
Cl1 K3 K5 38.09(9) . . ?
Se2 K3 K5 124.02(11) 1_565 . ?
Se7 K3 K5 123.13(10) . . ?
Se15 K3 K5 172.82(12) 1_565 . ?
Se14 K3 K5 86.87(8) 1_565 . ?
Se13 K3 K5 53.18(7) . . ?
Se18 K3 K5 54.29(7) . . ?
Cl1 K3 K2 36.69(8) . 1_655 ?
Se2 K3 K2 120.76(10) 1_565 1_655 ?
Se7 K3 K2 170.88(12) . 1_655 ?
Se15 K3 K2 113.40(9) 1_565 1_655 ?
Se14 K3 K2 52.26(6) 1_565 1_655 ?
Se13 K3 K2 115.51(9) . 1_655 ?
Se18 K3 K2 89.83(8) . 1_655 ?
K5 K3 K2 62.47(7) . 1_655 ?
Cl1 K4 Se23 137.10(14) 1_455 . ?
Cl1 K4 Se13 136.29(14) 1_455 . ?
Se23 K4 Se13 67.64(8) . . ?
Cl1 K4 Se22 135.09(13) 1_455 . ?
Se23 K4 Se22 73.56(8) . . ?
Se13 K4 Se22 79.35(9) . . ?
Cl1 K4 Se3 79.57(11) 1_455 1_455 ?
Se23 K4 Se3 66.08(8) . 1_455 ?
Se13 K4 Se3 133.44(12) . 1_455 ?
Se22 K4 Se3 92.40(9) . 1_455 ?
Cl1 K4 Se10 81.38(10) 1_455 . ?
Se23 K4 Se10 60.98(7) . . ?
Se13 K4 Se10 89.81(9) . . ?
Se22 K4 Se10 133.89(11) . . ?
Se3 K4 Se10 63.45(6) 1_455 . ?
Cl1 K4 Se6 80.18(10) 1_455 1_455 ?
Se23 K4 Se6 138.09(12) . 1_455 ?
Se13 K4 Se6 99.91(10) . 1_455 ?
Se22 K4 Se6 64.71(7) . 1_455 ?
Se3 K4 Se6 117.81(10) 1_455 1_455 ?
Se10 K4 Se6 160.82(12) . 1_455 ?
Cl1 K4 Se8 80.47(11) 1_455 . ?
Se23 K4 Se8 132.33(11) . . ?
Se13 K4 Se8 64.81(7) . . ?
Se22 K4 Se8 100.46(9) . . ?
Se3 K4 Se8 159.96(12) 1_455 . ?
Se10 K4 Se8 115.11(10) . . ?
Se6 K4 Se8 56.38(6) 1_455 . ?
Cl1 K4 K2 35.82(8) 1_455 . ?
Se23 K4 K2 112.22(10) . . ?
Se13 K4 K2 109.46(10) . . ?
Se22 K4 K2 170.65(11) . . ?
Se3 K4 K2 83.73(8) 1_455 . ?
Se10 K4 K2 51.24(7) . . ?
Se6 K4 K2 109.65(9) 1_455 . ?
Se8 K4 K2 81.19(8) . . ?
Cl1 K4 K5 34.22(9) 1_455 1_455 ?
Se23 K4 K5 116.46(11) . 1_455 ?
Se13 K4 K5 169.74(12) . 1_455 ?
Se22 K4 K5 110.67(10) . 1_455 ?
Se3 K4 K5 50.61(7) 1_455 1_455 ?
Se10 K4 K5 84.65(8) . 1_455 ?
Se6 K4 K5 83.08(8) 1_455 1_455 ?
Se8 K4 K5 109.90(10) . 1_455 ?
K2 K4 K5 60.41(7) . 1_455 ?
Cl1 K5 Se23 139.18(15) . . ?
Cl1 K5 Se10 138.97(16) . . ?
Se23 K5 Se10 64.88(7) . . ?
Cl1 K5 Se5 135.64(15) . . ?
Se23 K5 Se5 74.74(8) . . ?
Se10 K5 Se5 73.01(9) . . ?
Cl1 K5 Se12 81.52(10) . . ?
Se23 K5 Se12 134.34(12) . . ?
Se10 K5 Se12 99.52(10) . . ?
Se5 K5 Se12 59.60(7) . . ?
Cl1 K5 Se3 78.94(11) . . ?
Se23 K5 Se3 99.48(10) . . ?
Se10 K5 Se3 138.01(12) . . ?
Se5 K5 Se3 65.16(8) . . ?
Se12 K5 Se3 62.55(7) . . ?
Cl1 K5 Se13 82.30(11) . . ?
Se23 K5 Se13 62.61(7) . . ?
Se10 K5 Se13 89.35(9) . . ?
Se5 K5 Se13 137.33(11) . . ?
Se12 K5 Se13 163.01(11) . . ?
Se3 K5 Se13 118.99(11) . . ?
Cl1 K5 Se1 82.83(11) . . ?
Se23 K5 Se1 129.65(12) . . ?
Se10 K5 Se1 64.79(7) . . ?
Se5 K5 Se1 92.06(9) . . ?
Se12 K5 Se1 57.19(6) . . ?
Se3 K5 Se1 118.81(10) . . ?
Se13 K5 Se1 115.50(11) . . ?
Cl1 K5 K3 37.96(9) . . ?
Se23 K5 K3 113.73(10) . . ?
Se10 K5 K3 109.21(11) . . ?
Se5 K5 K3 171.49(11) . . ?
Se12 K5 K3 111.93(9) . . ?
Se3 K5 K3 112.70(10) . . ?
Se13 K5 K3 51.17(7) . . ?
Se1 K5 K3 81.80(8) . . ?
Cl1 K5 K2 34.65(9) . 1_655 ?
Se23 K5 K2 173.28(12) . 1_655 ?
Se10 K5 K2 117.82(11) . 1_655 ?
Se5 K5 K2 111.80(10) . 1_655 ?
Se12 K5 K2 52.22(7) . 1_655 ?
Se3 K5 K2 82.42(8) . 1_655 ?
Se13 K5 K2 110.81(10) . 1_655 ?
Se1 K5 K2 53.29(7) . 1_655 ?
K3 K5 K2 59.77(7) . 1_655 ?
Cl1 K5 K4 34.12(10) . 1_655 ?
Se23 K5 K4 117.46(11) . 1_655 ?
Se10 K5 K4 171.94(12) . 1_655 ?
Se5 K5 K4 114.93(11) . 1_655 ?
Se12 K5 K4 84.15(8) . 1_655 ?
Se3 K5 K4 50.03(7) . 1_655 ?
Se13 K5 K4 85.36(9) . 1_655 ?
Se1 K5 K4 112.20(9) . 1_655 ?
K3 K5 K4 62.73(8) . 1_655 ?
K2 K5 K4 58.95(8) 1_655 1_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Se10 2.5171(14) . ?
In1 Se1 2.5900(14) . ?
In1 Se4 2.5906(17) 1_556 ?
In1 Se9 2.6050(15) 1_556 ?
In2 Se14 2.5230(16) . ?
In2 Se5 2.5249(16) . ?
In2 Se3 2.6361(14) . ?
In2 Se2 2.6455(12) . ?
In3 Se13 2.5153(16) . ?
In3 Se17 2.5229(16) . ?
In3 Se6 2.6226(14) . ?
In3 Se9 2.6310(14) . ?
In4 Se19 2.5356(16) 1_565 ?
In4 Se14 2.5473(16) 1_565 ?
In4 Se18 2.5654(14) . ?
In4 Se1 2.6649(14) . ?
In5 Se18 2.5130(16) . ?
In5 Se2 2.5855(14) 1_565 ?
In5 Se11 2.5900(15) 1_565 ?
In5 Se8 2.6051(13) . ?
In6 Se7 2.5258(16) . ?
In6 Se16 2.5318(15) 1_665 ?
In6 Se1 2.6237(13) 1_554 ?
In6 Se6 2.6347(13) . ?
In7 Se7 2.5163(15) . ?
In7 Se13 2.5320(17) . ?
In7 Se4 2.6156(14) . ?
In7 Se8 2.6242(16) . ?
In8 Se23 2.5186(15) . ?
In8 Se15 2.5192(14) 1_455 ?
In8 Se3 2.6303(15) 1_455 ?
In8 Se11 2.6309(14) . ?
In9 Se5 2.5262(16) . ?
In9 Se19 2.5346(16) . ?
In9 Se20 2.6396(16) . ?
In9 Se11 2.6409(14) . ?
In10 Se10 2.5334(15) . ?
In10 Se12 2.5337(17) 1_455 ?
In10 Se20 2.6114(15) . ?
In10 Se3 2.6188(13) 1_455 ?
In11 Se22 2.5083(17) . ?
In11 Se9 2.6072(15) . ?
In11 Se21 2.6080(14) . ?
In11 Se20 2.6122(13) 1_554 ?
In12 Se15 2.5259(17) 1_455 ?
In12 Se16 2.5365(14) . ?
In12 Se21 2.6273(14) . ?
In12 Se8 2.6361(15) 1_545 ?
In13 Se12 2.5181(15) 1_454 ?
In13 Se22 2.5324(17) . ?
In13 Se6 2.6262(16) 1_455 ?
In13 Se4 2.6436(14) . ?
In14 Se23 2.5134(16) . ?
In14 Se17 2.5286(16) . ?
In14 Se21 2.6218(13) . ?
In14 Se2 2.6266(14) . ?
Se1 In6 2.6237(13) 1_556 ?
Se1 K5 3.931(4) . ?
Se2 In5 2.5855(14) 1_545 ?
Se2 K3 3.493(4) 1_545 ?
Se3 In10 2.6187(13) 1_655 ?
Se3 In8 2.6303(15) 1_655 ?
Se3 K4 3.870(4) 1_655 ?
Se3 K5 3.903(4) . ?
Se4 In1 2.5906(17) 1_554 ?
Se4 K2 3.534(4) 1_554 ?
Se5 K5 3.540(4) . ?
Se5 K1 3.859(5) 1_556 ?
Se6 In13 2.6263(16) 1_655 ?
Se6 K4 3.928(4) 1_655 ?
Se7 K3 3.573(4) . ?
Se7 K1 3.789(6) 1_565 ?
Se8 In12 2.6361(15) 1_565 ?
Se8 K4 3.930(4) . ?
Se9 In1 2.6050(15) 1_554 ?
Se10 K5 3.510(4) . ?
Se10 K2 3.897(4) . ?
Se10 K4 3.898(4) . ?
Se11 In5 2.5900(15) 1_545 ?
Se11 K2 3.813(4) 1_545 ?
Se12 In13 2.5181(15) 1_656 ?
Se12 In10 2.5336(17) 1_655 ?
Se12 K5 3.780(4) . ?
Se13 K4 3.484(4) . ?
Se13 K3 3.798(4) . ?
Se13 K5 3.903(4) . ?
Se14 In4 2.5473(16) 1_545 ?
Se14 K3 3.764(4) 1_545 ?
Se14 K2 3.901(4) 1_645 ?
Se15 In8 2.5192(14) 1_655 ?
Se15 In12 2.5258(17) 1_655 ?
Se15 K3 3.581(4) 1_545 ?
Se16 In6 2.5318(15) 1_445 ?
Se16 K2 3.688(4) 1_544 ?
Se16 K1 3.743(6) 1_455 ?
Se18 K2 3.858(4) . ?
Se18 K3 3.909(4) . ?
Se19 In4 2.5355(16) 1_545 ?
Se19 K2 3.604(4) 1_545 ?
Se19 K1 3.884(5) 1_556 ?
Se20 In11 2.6122(13) 1_556 ?
Se20 K1 3.911(6) 1_456 ?
Se21 K1 3.929(6) . ?
Se22 K4 3.543(4) . ?
Se22 K1 3.821(5) 1_455 ?
Se23 K4 3.414(4) . ?
Se23 K5 3.450(4) . ?
Cl1 K3 2.994(5) . ?
Cl1 K4 2.995(5) 1_655 ?
Cl1 K5 3.003(5) . ?
Cl1 K2 3.012(5) 1_655 ?
K1 Se16 3.743(6) 1_655 ?
K1 Se7 3.789(6) 1_545 ?
K1 Se22 3.821(5) 1_655 ?
K1 Se5 3.859(5) 1_554 ?
K1 Se19 3.884(5) 1_554 ?
K1 Se20 3.911(6) 1_654 ?
K2 Cl1 3.012(5) 1_455 ?
K2 Se4 3.534(4) 1_556 ?
K2 Se19 3.604(4) 1_565 ?
K2 Se16 3.688(4) 1_566 ?
K2 Se11 3.813(4) 1_565 ?
K2 Se14 3.901(4) 1_465 ?
K2 K3 4.824(5) 1_455 ?
K2 K4 4.878(5) . ?
K2 K5 4.952(5) 1_455 ?
K3 Se2 3.493(4) 1_565 ?
K3 Se15 3.581(4) 1_565 ?
K3 Se14 3.764(4) 1_565 ?
K3 K5 4.723(5) . ?
K3 K2 4.825(5) 1_655 ?
K4 Cl1 2.995(5) 1_455 ?
K4 Se3 3.870(4) 1_455 ?
K4 Se6 3.928(4) 1_455 ?
K4 K5 4.962(6) 1_455 ?
K5 K2 4.952(5) 1_655 ?
K5 K4 4.962(6) 1_655 ?
