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#$Date: 2025-07-06 18:04:40 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250095.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_7250095
loop_
_publ_author_name
'Wang, Kuan-Lin'
'Lin, Cai-Fei'
'Cheng, Chin'
'Huang, Tzu-Chi'
'Lin, Bi-Hsuan'
'Xie, Yu-Lin'
'Wang, Bo-Yuan'
'Kung, Jennifer'
'Lin, Kuang-I'
'Hsu, Kuei-Fang'
_publ_section_title
;
 Zinc selenide stabilized in a quadrilateral network characterized with
 optical emissions
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2483
_journal_page_last               2489
_journal_paper_doi               10.1039/D4CE01251H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'K Se2 Zn1.51'
_chemical_formula_weight         296.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.375(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4586(6)
_cell_length_b                   5.8956(5)
_cell_length_c                   11.3644(9)
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    274(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.95
_cell_volume                     462.10(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      274(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8353
_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         28.284
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    24.364
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            trasparent-yellow
_exptl_crystal_density_diffrn    4.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+15.7460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                869
_reflns_number_total             1149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01251h2.cif
_cod_data_source_block           21MAR84_0m
_cod_depositor_comments
'Adding full bibliography for 7250095--7250096.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7250095
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
K1 K 0.000000 0.000000 0.500000 0.0340(8) Uani 1 2 d S . P . .
K2 K 0.000000 0.4949(6) 0.750000 0.0335(8) Uani 1 2 d S T P . .
Zn1 Zn 0.500000 0.7495(10) 0.250000 0.0525(19) Uani 0.497(10) 2 d S T . . .
Zn2 Zn 0.5002(3) 0.2497(4) 0.5213(4) 0.0206(6) Uani 0.669(9) 1 d . . P . .
Zn2A Zn 0.4991(10) 0.2516(14) 0.4740(9) 0.0206(6) Uani 0.258(7) 1 d . . P . .
Zn3 Zn 0.500000 0.2501(5) 0.250000 0.0197(8) Uani 0.678(8) 2 d S T . . .
Se1 Se 0.71143(13) 0.49064(19) 0.43245(9) 0.0231(3) Uani 1 1 d . . . . .
Se2 Se 0.28859(14) 0.00884(19) 0.32679(9) 0.0235(3) 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
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'
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
_geom_angle_publ_flag
Se2 K1 Se2 180.0 . 3_556 ?
Se2 K1 Se1 70.81(2) . 3_656 ?
Se2 K1 Se1 109.19(2) 3_556 3_656 ?
Se2 K1 Se1 109.19(2) . 1_455 ?
Se2 K1 Se1 70.81(2) 3_556 1_455 ?
Se1 K1 Se1 180.0 3_656 1_455 ?
Se2 K1 Se2 109.97(3) . 4_556 ?
Se2 K1 Se2 70.03(3) 3_556 4_556 ?
Se1 K1 Se2 71.26(2) 3_656 4_556 ?
Se1 K1 Se2 108.74(2) 1_455 4_556 ?
Se2 K1 Se2 70.03(3) . 2 ?
Se2 K1 Se2 109.97(3) 3_556 2 ?
Se1 K1 Se2 108.74(2) 3_656 2 ?
Se1 K1 Se2 71.26(2) 1_455 2 ?
Se2 K1 Se2 180.0 4_556 2 ?
Se2 K1 Se1 69.80(2) . 3_666 ?
Se2 K1 Se1 110.20(2) 3_556 3_666 ?
Se1 K1 Se1 111.92(3) 3_656 3_666 ?
Se1 K1 Se1 68.08(3) 1_455 3_666 ?
Se2 K1 Se1 73.21(2) 4_556 3_666 ?
Se2 K1 Se1 106.79(2) 2 3_666 ?
Se2 K1 Se1 110.20(2) . 1_445 ?
Se2 K1 Se1 69.80(2) 3_556 1_445 ?
Se1 K1 Se1 68.08(3) 3_656 1_445 ?
Se1 K1 Se1 111.92(3) 1_455 1_445 ?
Se2 K1 Se1 106.79(2) 4_556 1_445 ?
Se2 K1 Se1 73.21(2) 2 1_445 ?
Se1 K1 Se1 180.0 3_666 1_445 ?
Se2 K1 Zn2A 42.33(14) . 3_656 ?
Se2 K1 Zn2A 137.67(14) 3_556 3_656 ?
Se1 K1 Zn2A 35.47(12) 3_656 3_656 ?
Se1 K1 Zn2A 144.53(13) 1_455 3_656 ?
Se2 K1 Zn2A 74.47(14) 4_556 3_656 ?
Se2 K1 Zn2A 105.53(14) 2 3_656 ?
Se1 K1 Zn2A 79.90(12) 3_666 3_656 ?
Se1 K1 Zn2A 100.10(12) 1_445 3_656 ?
Se2 K1 Zn2A 137.67(14) . 1_455 ?
Se2 K1 Zn2A 42.33(14) 3_556 1_455 ?
Se1 K1 Zn2A 144.53(13) 3_656 1_455 ?
Se1 K1 Zn2A 35.47(12) 1_455 1_455 ?
Se2 K1 Zn2A 105.53(14) 4_556 1_455 ?
Se2 K1 Zn2A 74.47(14) 2 1_455 ?
Se1 K1 Zn2A 100.10(12) 3_666 1_455 ?
Se1 K1 Zn2A 79.90(12) 1_445 1_455 ?
Zn2A K1 Zn2A 180.0 3_656 1_455 ?
Se2 K1 Zn2 40.59(6) . . ?
Se2 K1 Zn2 139.41(6) 3_556 . ?
Se1 K1 Zn2 78.86(4) 3_656 . ?
Se1 K1 Zn2 101.14(4) 1_455 . ?
Se2 K1 Zn2 75.84(6) 4_556 . ?
Se2 K1 Zn2 104.16(6) 2 . ?
Se1 K1 Zn2 36.76(4) 3_666 . ?
Se1 K1 Zn2 143.24(4) 1_445 . ?
Zn2A K1 Zn2 44.21(11) 3_656 . ?
Zn2A K1 Zn2 135.79(11) 1_455 . ?
Se2 K1 Zn2 139.41(6) . 3_556 ?
Se2 K1 Zn2 40.59(6) 3_556 3_556 ?
Se1 K1 Zn2 101.14(4) 3_656 3_556 ?
Se1 K1 Zn2 78.86(4) 1_455 3_556 ?
Se2 K1 Zn2 104.16(6) 4_556 3_556 ?
Se2 K1 Zn2 75.84(6) 2 3_556 ?
Se1 K1 Zn2 143.24(4) 3_666 3_556 ?
Se1 K1 Zn2 36.76(4) 1_445 3_556 ?
Zn2A K1 Zn2 135.79(11) 3_656 3_556 ?
Zn2A K1 Zn2 44.21(11) 1_455 3_556 ?
Zn2 K1 Zn2 180.0 . 3_556 ?
Se1 K2 Se1 179.15(13) 2_656 1_455 ?
Se1 K2 Se1 70.05(3) 2_656 4_466 ?
Se1 K2 Se1 109.97(3) 1_455 4_466 ?
Se1 K2 Se1 109.97(3) 2_656 3_666 ?
Se1 K2 Se1 70.05(3) 1_455 3_666 ?
Se1 K2 Se1 177.22(13) 4_466 3_666 ?
Se1 K2 Se2 70.56(4) 2_656 4_566 ?
Se1 K2 Se2 110.18(8) 1_455 4_566 ?
Se1 K2 Se2 106.64(8) 4_466 4_566 ?
Se1 K2 Se2 70.95(4) 3_666 4_566 ?
Se1 K2 Se2 110.18(8) 2_656 3_566 ?
Se1 K2 Se2 70.56(4) 1_455 3_566 ?
Se1 K2 Se2 70.95(4) 4_466 3_566 ?
Se1 K2 Se2 106.64(8) 3_666 3_566 ?
Se2 K2 Se2 68.48(8) 4_566 3_566 ?
Se1 K2 Se2 109.23(8) 2_656 3_556 ?
Se1 K2 Se2 70.03(4) 1_455 3_556 ?
Se1 K2 Se2 73.56(4) 4_466 3_556 ?
Se1 K2 Se2 108.86(7) 3_666 3_556 ?
Se2 K2 Se2 179.60(7) 4_566 3_556 ?
Se2 K2 Se2 111.92(3) 3_566 3_556 ?
Se1 K2 Se2 70.03(4) 2_656 4_556 ?
Se1 K2 Se2 109.23(8) 1_455 4_556 ?
Se1 K2 Se2 108.86(7) 4_466 4_556 ?
Se1 K2 Se2 73.56(4) 3_666 4_556 ?
Se2 K2 Se2 111.92(3) 4_566 4_556 ?
Se2 K2 Se2 179.60(7) 3_566 4_556 ?
Se2 K2 Se2 67.68(8) 3_556 4_556 ?
Se1 K2 Zn2A 42.11(14) 2_656 4_566 ?
Se1 K2 Zn2A 138.38(15) 1_455 4_566 ?
Se1 K2 Zn2A 104.55(14) 4_466 4_566 ?
Se1 K2 Zn2A 74.36(14) 3_666 4_566 ?
Se2 K2 Zn2A 35.55(13) 4_566 4_566 ?
Se2 K2 Zn2A 100.55(15) 3_566 4_566 ?
Se2 K2 Zn2A 144.09(15) 3_556 4_566 ?
Se2 K2 Zn2A 79.83(12) 4_556 4_566 ?
Se1 K2 Zn2A 138.38(15) 2_656 3_566 ?
Se1 K2 Zn2A 42.11(14) 1_455 3_566 ?
Se1 K2 Zn2A 74.36(14) 4_466 3_566 ?
Se1 K2 Zn2A 104.55(14) 3_666 3_566 ?
Se2 K2 Zn2A 100.55(15) 4_566 3_566 ?
Se2 K2 Zn2A 35.55(13) 3_566 3_566 ?
Se2 K2 Zn2A 79.83(12) 3_556 3_566 ?
Se2 K2 Zn2A 144.09(15) 4_556 3_566 ?
Zn2A K2 Zn2A 135.2(3) 4_566 3_566 ?
Se1 K2 Zn2 138.86(8) 2_656 1_455 ?
Se1 K2 Zn2 40.66(6) 1_455 1_455 ?
Se1 K2 Zn2 76.03(6) 4_466 1_455 ?
Se1 K2 Zn2 105.03(7) 3_666 1_455 ?
Se2 K2 Zn2 143.52(9) 4_566 1_455 ?
Se2 K2 Zn2 78.80(4) 3_566 1_455 ?
Se2 K2 Zn2 36.84(5) 3_556 1_455 ?
Se2 K2 Zn2 100.82(9) 4_556 1_455 ?
Zn2A K2 Zn2 179.0(2) 4_566 1_455 ?
Zn2A K2 Zn2 44.06(11) 3_566 1_455 ?
Se1 K2 Zn2 40.66(6) 2_656 2_656 ?
Se1 K2 Zn2 138.86(8) 1_455 2_656 ?
Se1 K2 Zn2 105.03(7) 4_466 2_656 ?
Se1 K2 Zn2 76.03(6) 3_666 2_656 ?
Se2 K2 Zn2 78.80(4) 4_566 2_656 ?
Se2 K2 Zn2 143.52(9) 3_566 2_656 ?
Se2 K2 Zn2 100.82(9) 3_556 2_656 ?
Se2 K2 Zn2 36.84(5) 4_556 2_656 ?
Zn2A K2 Zn2 44.06(11) 4_566 2_656 ?
Zn2A K2 Zn2 178.97(19) 3_566 2_656 ?
Zn2 K2 Zn2 136.72(13) 1_455 2_656 ?
Se1 Zn1 Se1 107.3(2) . 2_655 ?
Se1 Zn1 Se2 111.01(3) . 2_665 ?
Se1 Zn1 Se2 110.21(3) 2_655 2_665 ?
Se1 Zn1 Se2 110.21(3) . 1_565 ?
Se1 Zn1 Se2 111.01(3) 2_655 1_565 ?
Se2 Zn1 Se2 107.2(2) 2_665 1_565 ?
Se1 Zn1 Zn2 124.96(15) . 4_565 ?
Se1 Zn1 Zn2 55.18(7) 2_655 4_565 ?
Se2 Zn1 Zn2 55.02(7) 2_665 4_565 ?
Se2 Zn1 Zn2 124.83(15) 1_565 4_565 ?
Se1 Zn1 Zn2 55.19(7) . 3_666 ?
Se1 Zn1 Zn2 124.97(15) 2_655 3_666 ?
Se2 Zn1 Zn2 124.83(15) 2_665 3_666 ?
Se2 Zn1 Zn2 55.02(7) 1_565 3_666 ?
Zn2 Zn1 Zn2 179.8(3) 4_565 3_666 ?
Se1 Zn1 Zn3 53.64(11) . . ?
Se1 Zn1 Zn3 53.64(11) 2_655 . ?
Se2 Zn1 Zn3 126.42(11) 2_665 . ?
Se2 Zn1 Zn3 126.42(11) 1_565 . ?
Zn2 Zn1 Zn3 90.10(14) 4_565 . ?
Zn2 Zn1 Zn3 90.10(14) 3_666 . ?
Se1 Zn1 Zn3 126.36(11) . 1_565 ?
Se1 Zn1 Zn3 126.36(11) 2_655 1_565 ?
Se2 Zn1 Zn3 53.58(11) 2_665 1_565 ?
Se2 Zn1 Zn3 53.58(11) 1_565 1_565 ?
Zn2 Zn1 Zn3 89.90(14) 4_565 1_565 ?
Zn2 Zn1 Zn3 89.90(14) 3_666 1_565 ?
Zn3 Zn1 Zn3 180.0 . 1_565 ?
Se1 Zn1 Zn2A 124.91(18) . 4_565 ?
Se1 Zn1 Zn2A 54.92(14) 2_655 4_565 ?
Se2 Zn1 Zn2A 55.29(14) 2_665 4_565 ?
Se2 Zn1 Zn2A 124.88(18) 1_565 4_565 ?
Zn2 Zn1 Zn2A 0.27(19) 4_565 4_565 ?
Zn2 Zn1 Zn2A 179.85(17) 3_666 4_565 ?
Zn3 Zn1 Zn2A 89.88(17) . 4_565 ?
Zn3 Zn1 Zn2A 90.12(17) 1_565 4_565 ?
Se1 Zn1 Zn2A 54.92(14) . 3_666 ?
Se1 Zn1 Zn2A 124.91(18) 2_655 3_666 ?
Se2 Zn1 Zn2A 124.88(18) 2_665 3_666 ?
Se2 Zn1 Zn2A 55.29(14) 1_565 3_666 ?
Zn2 Zn1 Zn2A 179.85(17) 4_565 3_666 ?
Zn2 Zn1 Zn2A 0.27(19) 3_666 3_666 ?
Zn3 Zn1 Zn2A 89.88(17) . 3_666 ?
Zn3 Zn1 Zn2A 90.12(17) 1_565 3_666 ?
Zn2A Zn1 Zn2A 179.8(3) 4_565 3_666 ?
Se1 Zn1 K2 94.12(11) . 3_566 ?
Se1 Zn1 K2 60.06(6) 2_655 3_566 ?
Se2 Zn1 K2 154.87(11) 2_665 3_566 ?
Se2 Zn1 K2 61.48(6) 1_565 3_566 ?
Zn2 Zn1 K2 110.87(8) 4_565 3_566 ?
Zn2 Zn1 K2 69.21(6) 3_666 3_566 ?
Zn3 Zn1 K2 68.88(9) . 3_566 ?
Zn3 Zn1 K2 111.12(9) 1_565 3_566 ?
Zn2A Zn1 K2 110.64(14) 4_565 3_566 ?
Zn2A Zn1 K2 69.27(13) 3_666 3_566 ?
Se1 Zn1 K2 60.06(6) . 3_666 ?
Se1 Zn1 K2 94.12(11) 2_655 3_666 ?
Se2 Zn1 K2 61.48(6) 2_665 3_666 ?
Se2 Zn1 K2 154.87(11) 1_565 3_666 ?
Zn2 Zn1 K2 69.21(6) 4_565 3_666 ?
Zn2 Zn1 K2 110.87(8) 3_666 3_666 ?
Zn3 Zn1 K2 68.88(9) . 3_666 ?
Zn3 Zn1 K2 111.12(9) 1_565 3_666 ?
Zn2A Zn1 K2 69.27(13) 4_565 3_666 ?
Zn2A Zn1 K2 110.64(14) 3_666 3_666 ?
K2 Zn1 K2 137.75(18) 3_566 3_666 ?
Zn2A Zn2 Se2 119.6(10) . 3_656 ?
Zn2A Zn2 Se1 116.6(10) . 3_666 ?
Se2 Zn2 Se1 123.83(17) 3_656 3_666 ?
Zn2A Zn2 Se1 51.4(10) . . ?
Se2 Zn2 Se1 107.42(9) 3_656 . ?
Se1 Zn2 Se1 106.50(10) 3_666 . ?
Zn2A Zn2 Se2 51.9(10) . . ?
Se2 Zn2 Se2 106.62(10) 3_656 . ?
Se1 Zn2 Se2 107.37(9) 3_666 . ?
Se1 Zn2 Se2 103.34(15) . . ?
Zn2A Zn2 Zn1 178.4(11) . 3_666 ?
Se2 Zn2 Zn1 61.97(13) 3_656 3_666 ?
Se1 Zn2 Zn1 61.86(13) 3_666 3_666 ?
Se1 Zn2 Zn1 128.30(14) . 3_666 ?
Se2 Zn2 Zn1 128.37(14) . 3_666 ?
Zn2A Zn2 Zn2A 89.8(11) . 3_666 ?
Se2 Zn2 Zn2A 128.9(2) 3_656 3_666 ?
Se1 Zn2 Zn2A 49.78(17) 3_666 3_666 ?
Se1 Zn2 Zn2A 57.48(19) . 3_666 ?
Se2 Zn2 Zn2A 124.0(2) . 3_666 ?
Zn1 Zn2 Zn2A 88.9(3) 3_666 3_666 ?
Zn2A Zn2 Zn2A 92.2(11) . 3_656 ?
Se2 Zn2 Zn2A 49.70(17) 3_656 3_656 ?
Se1 Zn2 Zn2A 129.2(2) 3_666 3_656 ?
Se1 Zn2 Zn2A 123.9(2) . 3_656 ?
Se2 Zn2 Zn2A 57.63(18) . 3_656 ?
Zn1 Zn2 Zn2A 89.1(3) 3_666 3_656 ?
Zn2A Zn2 Zn2A 178.0(5) 3_666 3_656 ?
Zn2A Zn2 Zn2 81.9(11) . 3_656 ?
Se2 Zn2 Zn2 56.47(9) 3_656 3_656 ?
Se1 Zn2 Zn2 134.89(16) 3_666 3_656 ?
Se1 Zn2 Zn2 116.14(18) . 3_656 ?
Se2 Zn2 Zn2 50.15(9) . 3_656 ?
Zn1 Zn2 Zn2 99.4(2) 3_666 3_656 ?
Zn2A Zn2 Zn2 171.7(4) 3_666 3_656 ?
Zn2A Zn2 Zn2 10.30(13) 3_656 3_656 ?
Zn2A Zn2 Zn2 79.5(11) . 3_666 ?
Se2 Zn2 Zn2 134.91(16) 3_656 3_666 ?
Se1 Zn2 Zn2 56.29(9) 3_666 3_666 ?
Se1 Zn2 Zn2 50.22(10) . 3_666 ?
Se2 Zn2 Zn2 116.06(18) . 3_666 ?
Zn1 Zn2 Zn2 99.2(2) 3_666 3_666 ?
Zn2A Zn2 Zn2 10.28(14) 3_666 3_666 ?
Zn2A Zn2 Zn2 171.7(4) 3_656 3_666 ?
Zn2 Zn2 Zn2 161.4(3) 3_656 3_666 ?
Zn2A Zn2 Zn3 1.4(10) . . ?
Se2 Zn2 Zn3 118.17(11) 3_656 . ?
Se1 Zn2 Zn3 118.00(12) 3_666 . ?
Se1 Zn2 Zn3 51.65(8) . . ?
Se2 Zn2 Zn3 51.69(8) . . ?
Zn1 Zn2 Zn3 179.85(16) 3_666 . ?
Zn2A Zn2 Zn3 91.0(3) 3_666 . ?
Zn2A Zn2 Zn3 91.0(3) 3_656 . ?
Zn2 Zn2 Zn3 80.73(16) 3_656 . ?
Zn2 Zn2 Zn3 80.67(16) 3_666 . ?
Zn2A Zn2 K2 107.8(9) . 1_655 ?
Se2 Zn2 K2 63.73(8) 3_656 1_655 ?
Se1 Zn2 K2 99.12(10) 3_666 1_655 ?
Se1 Zn2 K2 59.40(6) . 1_655 ?
Se2 Zn2 K2 152.00(11) . 1_655 ?
Zn1 Zn2 K2 72.47(8) 3_666 1_655 ?
Zn2A Zn2 K2 67.95(15) 3_666 1_655 ?
Zn2A Zn2 K2 111.22(16) 3_656 1_655 ?
Zn2 Zn2 K2 114.42(12) 3_656 1_655 ?
Zn2 Zn2 K2 71.67(10) 3_666 1_655 ?
Zn3 Zn2 K2 107.53(8) . 1_655 ?
Zn2 Zn2A Se1 118.1(11) . . ?
Zn2 Zn2A Se2 117.6(11) . . ?
Se1 Zn2A Se2 124.3(4) . . ?
Zn2 Zn2A Zn3 178.3(12) . . ?
Se1 Zn2A Zn3 62.1(2) . . ?
Se2 Zn2A Zn3 62.1(2) . . ?
Zn2 Zn2A Se1 53.2(9) . 3_666 ?
Se1 Zn2A Se1 106.7(3) . 3_666 ?
Se2 Zn2A Se1 107.5(3) . 3_666 ?
Zn3 Zn2A Se1 128.6(3) . 3_666 ?
Zn2 Zn2A Se2 50.5(9) . 3_656 ?
Se1 Zn2A Se2 106.9(3) . 3_656 ?
Se2 Zn2A Se2 106.0(3) . 3_656 ?
Zn3 Zn2A Se2 127.8(3) . 3_656 ?
Se1 Zn2A Se2 103.6(3) 3_666 3_656 ?
Zn2 Zn2A Zn2 90.2(11) . 3_666 ?
Se1 Zn2A Zn2 52.73(18) . 3_666 ?
Se2 Zn2A Zn2 129.1(3) . 3_666 ?
Zn3 Zn2A Zn2 91.2(3) . 3_666 ?
Se1 Zn2A Zn2 54.76(19) 3_666 3_666 ?
Se2 Zn2A Zn2 123.9(3) 3_656 3_666 ?
Zn2 Zn2A Zn2 87.8(11) . 3_656 ?
Se1 Zn2A Zn2 128.3(3) . 3_656 ?
Se2 Zn2A Zn2 52.28(18) . 3_656 ?
Zn3 Zn2A Zn2 90.8(3) . 3_656 ?
Se1 Zn2A Zn2 123.9(3) 3_666 3_656 ?
Se2 Zn2A Zn2 54.45(18) 3_656 3_656 ?
Zn2 Zn2A Zn2 178.0(5) 3_666 3_656 ?
Zn2 Zn2A Zn2A 79.9(11) . 3_666 ?
Se1 Zn2A Zn2A 59.2(3) . 3_666 ?
Se2 Zn2A Zn2A 134.7(4) . 3_666 ?
Zn3 Zn2A Zn2A 101.5(4) . 3_666 ?
Se1 Zn2A Zn2A 47.5(2) 3_666 3_666 ?
Se2 Zn2A Zn2A 115.8(5) 3_656 3_666 ?
Zn2 Zn2A Zn2A 10.30(13) 3_666 3_666 ?
Zn2 Zn2A Zn2A 167.7(6) 3_656 3_666 ?
Zn2 Zn2A Zn2A 77.6(11) . 3_656 ?
Se1 Zn2A Zn2A 133.5(4) . 3_656 ?
Se2 Zn2A Zn2A 58.9(3) . 3_656 ?
Zn3 Zn2A Zn2A 100.9(4) . 3_656 ?
Se1 Zn2A Zn2A 116.0(5) 3_666 3_656 ?
Se2 Zn2A Zn2A 47.1(2) 3_656 3_656 ?
Zn2 Zn2A Zn2A 167.9(6) 3_666 3_656 ?
Zn2 Zn2A Zn2A 10.16(13) 3_656 3_656 ?
Zn2A Zn2A Zn2A 157.6(7) 3_666 3_656 ?
Zn2 Zn2A Zn1 1.3(9) . 3_666 ?
Se1 Zn2A Zn1 117.9(3) . 3_666 ?
Se2 Zn2A Zn1 117.8(3) . 3_666 ?
Zn3 Zn2A Zn1 179.6(3) . 3_666 ?
Se1 Zn2A Zn1 51.86(19) 3_666 3_666 ?
Se2 Zn2A Zn1 51.79(18) 3_656 3_666 ?
Zn2 Zn2A Zn1 89.1(3) 3_666 3_666 ?
Zn2 Zn2A Zn1 88.9(3) 3_656 3_666 ?
Zn2A Zn2A Zn1 78.8(4) 3_666 3_666 ?
Zn2A Zn2A Zn1 78.7(4) 3_656 3_666 ?
Zn2 Zn2A K2 108.0(10) . 3_566 ?
Se1 Zn2A K2 101.0(3) . 3_566 ?
Se2 Zn2A K2 63.20(17) . 3_566 ?
Zn3 Zn2A K2 73.47(19) . 3_566 ?
Se1 Zn2A K2 59.08(14) 3_666 3_566 ?
Se2 Zn2A K2 150.7(3) 3_656 3_566 ?
Zn2 Zn2A K2 67.99(16) 3_666 3_566 ?
Zn2 Zn2A K2 112.8(2) 3_656 3_566 ?
Zn2A Zn2A K2 71.7(3) 3_666 3_566 ?
Zn2A Zn2A K2 115.7(3) 3_656 3_566 ?
Zn1 Zn2A K2 106.9(2) 3_666 3_566 ?
Se1 Zn3 Se1 111.24(11) . 2_655 ?
Se1 Zn3 Se2 108.22(3) . . ?
Se1 Zn3 Se2 109.05(3) 2_655 . ?
Se1 Zn3 Se2 109.05(3) . 2_655 ?
Se1 Zn3 Se2 108.22(3) 2_655 2_655 ?
Se2 Zn3 Se2 111.08(11) . 2_655 ?
Se1 Zn3 Zn2A 125.66(18) . 2_655 ?
Se1 Zn3 Zn2A 54.05(17) 2_655 2_655 ?
Se2 Zn3 Zn2A 126.12(18) . 2_655 ?
Se2 Zn3 Zn2A 54.17(17) 2_655 2_655 ?
Se1 Zn3 Zn2A 54.05(17) . . ?
Se1 Zn3 Zn2A 125.66(18) 2_655 . ?
Se2 Zn3 Zn2A 54.17(17) . . ?
Se2 Zn3 Zn2A 126.12(18) 2_655 . ?
Zn2A Zn3 Zn2A 179.6(4) 2_655 . ?
Se1 Zn3 Zn1 55.62(6) . . ?
Se1 Zn3 Zn1 55.62(6) 2_655 . ?
Se2 Zn3 Zn1 124.46(6) . . ?
Se2 Zn3 Zn1 124.46(6) 2_655 . ?
Zn2A Zn3 Zn1 89.79(19) 2_655 . ?
Zn2A Zn3 Zn1 89.79(19) . . ?
Se1 Zn3 Zn1 124.38(6) . 1_545 ?
Se1 Zn3 Zn1 124.38(6) 2_655 1_545 ?
Se2 Zn3 Zn1 55.54(6) . 1_545 ?
Se2 Zn3 Zn1 55.54(6) 2_655 1_545 ?
Zn2A Zn3 Zn1 90.21(19) 2_655 1_545 ?
Zn2A Zn3 Zn1 90.21(19) . 1_545 ?
Zn1 Zn3 Zn1 180.0 . 1_545 ?
Se1 Zn3 Zn2 125.96(7) . 2_655 ?
Se1 Zn3 Zn2 54.10(5) 2_655 2_655 ?
Se2 Zn3 Zn2 125.82(7) . 2_655 ?
Se2 Zn3 Zn2 54.12(5) 2_655 2_655 ?
Zn2A Zn3 Zn2 0.3(2) 2_655 2_655 ?
Zn2A Zn3 Zn2 179.76(19) . 2_655 ?
Zn1 Zn3 Zn2 90.04(6) . 2_655 ?
Zn1 Zn3 Zn2 89.96(6) 1_545 2_655 ?
Se1 Zn3 Zn2 54.10(5) . . ?
Se1 Zn3 Zn2 125.96(7) 2_655 . ?
Se2 Zn3 Zn2 54.12(5) . . ?
Se2 Zn3 Zn2 125.82(7) 2_655 . ?
Zn2A Zn3 Zn2 179.76(19) 2_655 . ?
Zn2A Zn3 Zn2 0.3(2) . . ?
Zn1 Zn3 Zn2 90.04(6) . . ?
Zn1 Zn3 Zn2 89.96(6) 1_545 . ?
Zn2 Zn3 Zn2 179.92(13) 2_655 . ?
Se1 Zn3 K1 156.16(5) . 2 ?
Se1 Zn3 K1 60.03(3) 2_655 2 ?
Se2 Zn3 K1 60.06(3) . 2 ?
Se2 Zn3 K1 94.76(5) 2_655 2 ?
Zn2A Zn3 K1 69.46(16) 2_655 2 ?
Zn2A Zn3 K1 110.70(16) . 2 ?
Zn1 Zn3 K1 111.57(4) . 2 ?
Zn1 Zn3 K1 68.43(4) 1_545 2 ?
Zn2 Zn3 K1 69.20(4) 2_655 2 ?
Zn2 Zn3 K1 110.77(5) . 2 ?
Se1 Zn3 K1 60.03(3) . 1_655 ?
Se1 Zn3 K1 156.16(5) 2_655 1_655 ?
Se2 Zn3 K1 94.76(5) . 1_655 ?
Se2 Zn3 K1 60.06(3) 2_655 1_655 ?
Zn2A Zn3 K1 110.70(16) 2_655 1_655 ?
Zn2A Zn3 K1 69.46(16) . 1_655 ?
Zn1 Zn3 K1 111.57(4) . 1_655 ?
Zn1 Zn3 K1 68.43(4) 1_545 1_655 ?
Zn2 Zn3 K1 110.77(5) 2_655 1_655 ?
Zn2 Zn3 K1 69.20(4) . 1_655 ?
K1 Zn3 K1 136.86(7) 2 1_655 ?
Zn2A Se1 Zn2 77.49(19) . 3_666 ?
Zn2A Se1 Zn3 63.8(2) . . ?
Zn2 Se1 Zn3 106.42(8) 3_666 . ?
Zn2A Se1 Zn1 105.7(2) . . ?
Zn2 Se1 Zn1 62.96(11) 3_666 . ?
Zn3 Se1 Zn1 70.74(13) . . ?
Zn2A Se1 Zn2 10.5(2) . . ?
Zn2 Se1 Zn2 73.50(10) 3_666 . ?
Zn3 Se1 Zn2 74.26(9) . . ?
Zn1 Se1 Zn2 111.19(8) . . ?
Zn2A Se1 Zn2A 73.3(3) . 3_666 ?
Zn2 Se1 Zn2A 10.27(15) 3_666 3_666 ?
Zn3 Se1 Zn2A 111.67(17) . 3_666 ?
Zn1 Se1 Zn2A 73.2(2) . 3_666 ?
Zn2 Se1 Zn2A 67.76(16) . 3_666 ?
Zn2A Se1 K2 89.6(2) . 1_655 ?
Zn2 Se1 K2 88.07(10) 3_666 1_655 ?
Zn3 Se1 K2 144.97(9) . 1_655 ?
Zn1 Se1 K2 142.24(12) . 1_655 ?
Zn2 Se1 K2 79.93(9) . 1_655 ?
Zn2A Se1 K2 78.81(18) 3_666 1_655 ?
Zn2A Se1 K1 82.14(19) . 1_655 ?
Zn2 Se1 K1 151.43(9) 3_666 1_655 ?
Zn3 Se1 K1 81.68(5) . 1_655 ?
Zn1 Se1 K1 143.23(8) . 1_655 ?
Zn2 Se1 K1 82.90(6) . 1_655 ?
Zn2A Se1 K1 141.6(2) 3_666 1_655 ?
K2 Se1 K1 71.87(6) 1_655 1_655 ?
Zn2A Se1 K2 139.6(2) . 3_666 ?
Zn2 Se1 K2 135.80(11) 3_666 3_666 ?
Zn3 Se1 K2 81.93(4) . 3_666 ?
Zn1 Se1 K2 80.52(5) . 3_666 ?
Zn2 Se1 K2 147.40(10) . 3_666 ?
Zn2A Se1 K2 143.5(2) 3_666 3_666 ?
K2 Se1 K2 109.95(3) 1_655 3_666 ?
K1 Se1 K2 71.74(6) 1_655 3_666 ?
Zn2A Se1 K1 150.4(2) . 1_665 ?
Zn2 Se1 K1 79.10(7) 3_666 1_665 ?
Zn3 Se1 K1 141.53(5) . 1_665 ?
Zn1 Se1 K1 79.09(10) . 1_665 ?
Zn2 Se1 K1 140.84(8) . 1_665 ?
Zn2A Se1 K1 80.53(17) 3_666 1_665 ?
K2 Se1 K1 71.62(6) 1_655 1_665 ?
K1 Se1 K1 111.92(3) 1_655 1_665 ?
K2 Se1 K1 69.82(6) 3_666 1_665 ?
Zn2A Se2 Zn2 78.01(19) . 3_656 ?
Zn2A Se2 Zn3 63.7(2) . . ?
Zn2 Se2 Zn3 106.47(8) 3_656 . ?
Zn2A Se2 Zn1 106.2(2) . 1_545 ?
Zn2 Se2 Zn1 63.00(11) 3_656 1_545 ?
Zn3 Se2 Zn1 70.88(13) . 1_545 ?
Zn2A Se2 Zn2 10.50(19) . . ?
Zn2 Se2 Zn2 73.38(10) 3_656 . ?
Zn3 Se2 Zn2 74.19(9) . . ?
Zn1 Se2 Zn2 111.17(8) 1_545 . ?
Zn2A Se2 Zn2A 74.0(3) . 3_656 ?
Zn2 Se2 Zn2A 9.92(16) 3_656 3_656 ?
Zn3 Se2 Zn2A 111.61(17) . 3_656 ?
Zn1 Se2 Zn2A 72.9(2) 1_545 3_656 ?
Zn2 Se2 Zn2A 67.92(16) . 3_656 ?
Zn2A Se2 K1 89.7(2) . . ?
Zn2 Se2 K1 87.75(9) 3_656 . ?
Zn3 Se2 K1 145.33(6) . . ?
Zn1 Se2 K1 141.74(11) 1_545 . ?
Zn2 Se2 K1 80.24(8) . . ?
Zn2A Se2 K1 78.79(18) 3_656 . ?
Zn2A Se2 K1 138.6(2) . 2 ?
Zn2 Se2 K1 136.39(9) 3_656 2 ?
Zn3 Se2 K1 81.62(3) . 2 ?
Zn1 Se2 K1 80.84(3) 1_545 2 ?
Zn2 Se2 K1 146.88(8) . 2 ?
Zn2A Se2 K1 143.82(19) 3_656 2 ?
K1 Se2 K1 109.94(3) . 2 ?
Zn2A Se2 K2 81.2(2) . 3_566 ?
Zn2 Se2 K2 151.27(9) 3_656 3_566 ?
Zn3 Se2 K2 81.35(6) . 3_566 ?
Zn1 Se2 K2 143.19(8) 1_545 3_566 ?
Zn2 Se2 K2 82.72(7) . 3_566 ?
Zn2A Se2 K2 141.8(2) 3_656 3_566 ?
K1 Se2 K2 72.43(3) . 3_566 ?
K1 Se2 K2 71.41(3) 2 3_566 ?
Zn2A Se2 K2 150.8(2) . 3_556 ?
Zn2 Se2 K2 79.43(7) 3_656 3_556 ?
Zn3 Se2 K2 141.64(5) . 3_556 ?
Zn1 Se2 K2 79.25(10) 1_545 3_556 ?
Zn2 Se2 K2 140.96(9) . 3_556 ?
Zn2A Se2 K2 80.70(17) 3_656 3_556 ?
K1 Se2 K2 71.10(3) . 3_556 ?
K1 Se2 K2 70.12(3) 2 3_556 ?
K2 Se2 K2 111.92(3) 3_566 3_556 ?
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
K1 Se2 3.4258(10) . ?
K1 Se2 3.4258(10) 3_556 ?
K1 Se1 3.5115(11) 3_656 ?
K1 Se1 3.5115(11) 1_455 ?
K1 Se2 3.5131(10) 4_556 ?
K1 Se2 3.5131(10) 2 ?
K1 Se1 3.6030(11) 3_666 ?
K1 Se1 3.6030(11) 1_445 ?
K1 Zn2A 3.925(7) 3_656 ?
K1 Zn2A 3.925(7) 1_455 ?
K1 Zn2 3.932(2) . ?
K1 Zn2 3.932(2) 3_556 ?
K2 Se1 3.4268(10) 2_656 ?
K2 Se1 3.4268(10) 1_455 ?
K2 Se1 3.5123(10) 4_466 ?
K2 Se1 3.5123(10) 3_666 ?
K2 Se2 3.539(3) 4_566 ?
K2 Se2 3.539(3) 3_566 ?
K2 Se2 3.576(3) 3_556 ?
K2 Se2 3.576(3) 4_556 ?
K2 Zn2A 3.918(7) 4_566 ?
K2 Zn2A 3.918(7) 3_566 ?
K2 Zn2 3.920(3) 1_455 ?
K2 Zn2 3.920(3) 2_656 ?
Zn1 Se1 2.574(4) . ?
Zn1 Se1 2.574(4) 2_655 ?
Zn1 Se2 2.576(4) 2_665 ?
Zn1 Se2 2.576(4) 1_565 ?
Zn1 Zn2 2.600(4) 4_565 ?
Zn1 Zn2 2.600(4) 3_666 ?
Zn1 Zn3 2.944(7) . ?
Zn1 Zn3 2.952(7) 1_565 ?
Zn1 Zn2A 3.133(10) 4_565 ?
Zn1 Zn2A 3.133(10) 3_666 ?
Zn2 Zn2A 0.534(7) . ?
Zn2 Se2 2.391(3) 3_656 ?
Zn2 Se1 2.396(3) 3_666 ?
Zn2 Se1 2.594(3) . ?
Zn2 Se2 2.596(3) . ?
Zn2 Zn2A 2.940(7) 3_666 ?
Zn2 Zn2A 2.956(7) 3_656 ?
Zn2 Zn2 2.984(5) 3_656 ?
Zn2 Zn2 2.990(5) 3_666 ?
Zn2 Zn3 3.082(4) . ?
Zn2A Se1 2.300(8) . ?
Zn2A Se2 2.305(8) . ?
Zn2A Zn3 2.549(10) . ?
Zn2A Se1 2.678(9) 3_666 ?
Zn2A Se2 2.695(8) 3_656 ?
Zn2A Zn2A 2.986(17) 3_666 ?
Zn2A Zn2A 3.024(17) 3_656 ?
Zn3 Se1 2.5115(18) . ?
Zn3 Se1 2.5115(18) 2_655 ?
Zn3 Se2 2.5137(18) . ?
Zn3 Se2 2.5137(18) 2_655 ?
