# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_21MAR84_0m
_database_code_depnum_ccdc_archive 'CCDC 2408439'
loop_
_audit_author_name
_audit_author_address
'Kuei-Fang Hsu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2024-12-07 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K Se2 Zn1.51'
_chemical_formula_weight         296.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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'

_cell_length_a                   7.4586(6)
_cell_length_b                   5.8956(5)
_cell_length_c                   11.3644(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.375(3)
_cell_angle_gamma                90
_cell_volume                     462.10(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    274(2)
_cell_measurement_reflns_used    2177
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.17

_exptl_crystal_description       plate
_exptl_crystal_colour            trasparent-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.255
_exptl_crystal_F_000             530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    24.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_T_max  0.7457
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      274(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8353
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1149
_reflns_number_gt                869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+15.7460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1149
_refine_ls_number_parameters     56
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

_refine_diff_density_max         1.541
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.280

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KMgZnSe_0m
_database_code_depnum_ccdc_archive 'CCDC 2408440'
loop_
_audit_author_name
_audit_author_address
'Kuei-Fang Hsu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2024-12-07 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K Mg0.23 Se2 Zn1.28'
_chemical_formula_weight         286.22

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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'

_cell_length_a                   7.4620(2)
_cell_length_b                   5.96870(10)
_cell_length_c                   11.3465(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.2510(10)
_cell_angle_gamma                90
_cell_volume                     467.723(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2177
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.16

_exptl_crystal_description       plate
_exptl_crystal_colour            transparent-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.065
_exptl_crystal_F_000             513
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    22.919
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3788
_exptl_absorpt_correction_T_max  0.7457
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10088
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.413
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1155
_reflns_number_gt                1069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+0.0418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1155
_refine_ls_number_parameters     48
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0116
_refine_ls_wR_factor_ref         0.0254
_refine_ls_wR_factor_gt          0.0245
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.03350(13) Uani 1 2 d S . P . .
K2 K 0.000000 0.48477(9) 0.250000 0.03227(12) Uani 1 2 d S T P . .
Zn1 Zn 0.500000 0.24965(4) 0.750000 0.01847(10) Uani 0.906(10) 2 d S T P . .
Mg1 Mg 0.500000 0.24965(4) 0.750000 0.01847(10) Uani 0.10(3) 2 d S T P . .
Zn2 Zn 0.49933(3) 0.75018(3) 0.52378(2) 0.01843(7) Uani 0.825(5) 1 d . . P . .
Mg2 Mg 0.49933(3) 0.75018(3) 0.52378(2) 0.01843(7) Uani 0.182(14) 1 d . . P . .
Se1 Se 0.28782(2) 0.47488(2) 0.56642(2) 0.01797(5) Uani 1 1 d . . . . .
Se2 Se 0.28773(2) 0.97578(2) 0.32790(2) 0.01811(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 3.40874(15) 3_566 ?
K1 Se2 3.40874(15) 1_545 ?
K1 Se1 3.46251(15) . ?
K1 Se1 3.46252(15) 3_556 ?
K1 Se2 3.52464(15) 4_566 ?
K1 Se2 3.52464(15) 2_545 ?
K1 Se1 3.71195(15) 3_566 ?
K1 Se1 3.71195(15) 1_545 ?
K1 Zn2 3.9265(2) 3_566 ?
K1 Zn2 3.9265(2) 1_545 ?
K1 Zn1 4.02144(12) . ?
K2 Se1 3.41562(15) . ?
K2 Se1 3.41564(15) 2 ?
K2 Se1 3.52104(15) 3_566 ?
K2 Se1 3.52104(15) 4_565 ?
K2 Se2 3.5416(4) . ?
K2 Se2 3.5416(4) 2 ?
K2 Se2 3.6309(4) 2_545 ?
K2 Se2 3.6309(4) 1_545 ?
K2 Zn2 3.9052(3) 4_465 ?
K2 Zn2 3.9052(3) 3_666 ?
Zn1 Se1 2.4810(2) 2_656 ?
Zn1 Se1 2.48099(19) . ?
Zn1 Se2 2.48207(19) 4_566 ?
Zn1 Se2 2.48207(19) 3_666 ?
Zn1 Zn2 3.10835(19) 4_566 ?
Zn1 Zn2 3.1084(2) 3_666 ?
Zn2 Se1 2.4502(2) . ?
Zn2 Se2 2.4509(2) 3_676 ?
Zn2 Se2 2.5668(2) . ?
Zn2 Se1 2.5701(2) 3_666 ?
Zn2 Zn2 3.0313(4) 3_676 ?
Zn2 Zn2 3.0356(4) 3_666 ?

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_566 1_545 ?
Se2 K1 Se1 108.297(3) 3_566 . ?
Se2 K1 Se1 71.703(3) 1_545 . ?
Se2 K1 Se1 71.703(4) 3_566 3_556 ?
Se2 K1 Se1 108.297(4) 1_545 3_556 ?
Se1 K1 Se1 180.0 . 3_556 ?
Se2 K1 Se2 69.979(4) 3_566 4_566 ?
Se2 K1 Se2 110.021(4) 1_545 4_566 ?
Se1 K1 Se2 69.938(3) . 4_566 ?
Se1 K1 Se2 110.062(3) 3_556 4_566 ?
Se2 K1 Se2 110.021(4) 3_566 2_545 ?
Se2 K1 Se2 69.979(4) 1_545 2_545 ?
Se1 K1 Se2 110.062(3) . 2_545 ?
Se1 K1 Se2 69.938(3) 3_556 2_545 ?
Se2 K1 Se2 180.0 4_566 2_545 ?
Se2 K1 Se1 68.837(3) 3_566 3_566 ?
Se2 K1 Se1 111.163(3) 1_545 3_566 ?
Se1 K1 Se1 67.450(4) . 3_566 ?
Se1 K1 Se1 112.550(4) 3_556 3_566 ?
Se2 K1 Se1 104.717(3) 4_566 3_566 ?
Se2 K1 Se1 75.283(3) 2_545 3_566 ?
Se2 K1 Se1 111.163(3) 3_566 1_545 ?
Se2 K1 Se1 68.837(3) 1_545 1_545 ?
Se1 K1 Se1 112.550(4) . 1_545 ?
Se1 K1 Se1 67.450(4) 3_556 1_545 ?
Se2 K1 Se1 75.283(3) 4_566 1_545 ?
Se2 K1 Se1 104.717(3) 2_545 1_545 ?
Se1 K1 Se1 180.0 3_566 1_545 ?
Se2 K1 Zn2 40.191(4) 3_566 3_566 ?
Se2 K1 Zn2 139.809(4) 1_545 3_566 ?
Se1 K1 Zn2 101.440(4) . 3_566 ?
Se1 K1 Zn2 78.559(4) 3_556 3_566 ?
Se2 K1 Zn2 103.879(4) 4_566 3_566 ?
Se2 K1 Zn2 76.121(4) 2_545 3_566 ?
Se1 K1 Zn2 37.284(3) 3_566 3_566 ?
Se1 K1 Zn2 142.716(4) 1_545 3_566 ?
Se2 K1 Zn2 139.809(4) 3_566 1_545 ?
Se2 K1 Zn2 40.191(4) 1_545 1_545 ?
Se1 K1 Zn2 78.560(4) . 1_545 ?
Se1 K1 Zn2 101.441(4) 3_556 1_545 ?
Se2 K1 Zn2 76.121(4) 4_566 1_545 ?
Se2 K1 Zn2 103.879(4) 2_545 1_545 ?
Se1 K1 Zn2 142.716(4) 3_566 1_545 ?
Se1 K1 Zn2 37.284(4) 1_545 1_545 ?
Zn2 K1 Zn2 180.0 3_566 1_545 ?
Se2 K1 Zn1 101.397(3) 3_566 . ?
Se2 K1 Zn1 78.603(3) 1_545 . ?
Se1 K1 Zn1 37.797(4) . . ?
Se1 K1 Zn1 142.204(4) 3_556 . ?
Se2 K1 Zn1 37.685(3) 4_566 . ?
Se2 K1 Zn1 142.315(3) 2_545 . ?
Se1 K1 Zn1 98.123(4) 3_566 . ?
Se1 K1 Zn1 81.877(4) 1_545 . ?
Zn2 K1 Zn1 120.701(4) 3_566 . ?
Zn2 K1 Zn1 59.299(4) 1_545 . ?
Se1 K2 Se1 178.019(17) . 2 ?
Se1 K2 Se1 70.183(4) . 3_566 ?
Se1 K2 Se1 109.961(4) 2 3_566 ?
Se1 K2 Se1 109.961(4) . 4_565 ?
Se1 K2 Se1 70.183(4) 2 4_565 ?
Se1 K2 Se1 172.158(18) 3_566 4_565 ?
Se1 K2 Se2 70.822(6) . . ?
Se1 K2 Se2 110.923(10) 2 . ?
Se1 K2 Se2 104.107(10) 3_566 . ?
Se1 K2 Se2 69.090(6) 4_565 . ?
Se1 K2 Se2 110.923(10) . 2 ?
Se1 K2 Se2 70.822(6) 2 2 ?
Se1 K2 Se2 69.089(6) 3_566 2 ?
Se1 K2 Se2 104.107(10) 4_565 2 ?
Se2 K2 Se2 68.313(10) . 2 ?
Se1 K2 Se2 108.658(10) . 2_545 ?
Se1 K2 Se2 69.584(6) 2 2_545 ?
Se1 K2 Se2 76.366(6) 3_566 2_545 ?
Se1 K2 Se2 110.497(10) 4_565 2_545 ?
Se2 K2 Se2 179.049(9) . 2_545 ?
Se2 K2 Se2 112.638(4) 2 2_545 ?
Se1 K2 Se2 69.584(6) . 1_545 ?
Se1 K2 Se2 108.658(10) 2 1_545 ?
Se1 K2 Se2 110.497(10) 3_566 1_545 ?
Se1 K2 Se2 76.366(7) 4_565 1_545 ?
Se2 K2 Se2 112.638(4) . 1_545 ?
Se2 K2 Se2 179.049(9) 2 1_545 ?
Se2 K2 Se2 66.412(10) 2_545 1_545 ?
Se1 K2 Zn2 138.500(9) . 4_465 ?
Se1 K2 Zn2 40.415(4) 2 4_465 ?
Se1 K2 Zn2 76.547(5) 3_566 4_465 ?
Se1 K2 Zn2 106.366(5) 4_565 4_465 ?
Se2 K2 Zn2 143.119(12) . 4_465 ?
Se2 K2 Zn2 78.138(5) 2 4_465 ?
Se2 K2 Zn2 37.737(5) 2_545 4_465 ?
Se2 K2 Zn2 100.946(12) 1_545 4_465 ?
Se1 K2 Zn2 40.415(4) . 3_666 ?
Se1 K2 Zn2 138.500(9) 2 3_666 ?
Se1 K2 Zn2 106.366(5) 3_566 3_666 ?
Se1 K2 Zn2 76.547(5) 4_565 3_666 ?
Se2 K2 Zn2 78.138(5) . 3_666 ?
Se2 K2 Zn2 143.119(12) 2 3_666 ?
Se2 K2 Zn2 100.946(12) 2_545 3_666 ?
Se2 K2 Zn2 37.737(5) 1_545 3_666 ?
Zn2 K2 Zn2 137.909(15) 4_465 3_666 ?
Se1 K2 K1 123.836(11) . 2 ?
Se1 K2 K1 54.444(5) 2 2 ?
Se1 K2 K1 128.658(11) 3_566 2 ?
Se1 K2 K1 58.197(4) 4_565 2 ?
Se2 K2 K1 127.223(3) . 2 ?
Se2 K2 K1 125.234(3) 2 2 ?
Se2 K2 K1 52.328(6) 2_545 2 ?
Se2 K2 K1 54.280(7) 1_545 2 ?
Zn2 K2 K1 62.421(6) 4_465 2 ?
Zn2 K2 K1 87.139(8) 3_666 2 ?
Se1 K2 K1 54.444(5) . . ?
Se1 K2 K1 123.836(11) 2 . ?
Se1 K2 K1 58.197(4) 3_566 . ?
Se1 K2 K1 128.658(11) 4_565 . ?
Se2 K2 K1 125.233(3) . . ?
Se2 K2 K1 127.222(3) 2 . ?
Se2 K2 K1 54.280(7) 2_545 . ?
Se2 K2 K1 52.328(6) 1_545 . ?
Zn2 K2 K1 87.139(8) 4_465 . ?
Zn2 K2 K1 62.421(6) 3_666 . ?
K1 K2 K1 88.863(10) 2 . ?
Se1 Zn1 Se1 114.378(12) 2_656 . ?
Se1 Zn1 Se2 106.570(5) 2_656 4_566 ?
Se1 Zn1 Se2 107.596(5) . 4_566 ?
Se1 Zn1 Se2 107.597(5) 2_656 3_666 ?
Se1 Zn1 Se2 106.570(5) . 3_666 ?
Se2 Zn1 Se2 114.346(12) 4_566 3_666 ?
Se1 Zn1 Zn2 53.328(5) 2_656 4_566 ?
Se1 Zn1 Zn2 126.647(7) . 4_566 ?
Se2 Zn1 Zn2 53.242(5) 4_566 4_566 ?
Se2 Zn1 Zn2 126.783(7) 3_666 4_566 ?
Se1 Zn1 Zn2 126.647(7) 2_656 3_666 ?
Se1 Zn1 Zn2 53.328(5) . 3_666 ?
Se2 Zn1 Zn2 126.783(7) 4_566 3_666 ?
Se2 Zn1 Zn2 53.242(5) 3_666 3_666 ?
Zn2 Zn1 Zn2 179.963(12) 4_566 3_666 ?
Se1 Zn1 K1 156.876(5) 2_656 . ?
Se1 Zn1 K1 58.795(4) . . ?
Se2 Zn1 K1 60.238(4) 4_566 . ?
Se2 Zn1 K1 95.432(6) 3_666 . ?
Zn2 Zn1 K1 110.665(4) 4_566 . ?
Zn2 Zn1 K1 69.350(4) 3_666 . ?
Se1 Zn1 K1 58.796(4) 2_656 2_656 ?
Se1 Zn1 K1 156.876(5) . 2_656 ?
Se2 Zn1 K1 95.432(6) 4_566 2_656 ?
Se2 Zn1 K1 60.238(4) 3_666 2_656 ?
Zn2 Zn1 K1 69.350(4) 4_566 2_656 ?
Zn2 Zn1 K1 110.665(4) 3_666 2_656 ?
K1 Zn1 K1 136.503(7) . 2_656 ?
Se1 Zn1 K2 59.561(5) 2_656 3_666 ?
Se1 Zn1 K2 94.752(7) . 3_666 ?
Se2 Zn1 K2 157.431(6) 4_566 3_666 ?
Se2 Zn1 K2 60.036(7) 3_666 3_666 ?
Zn2 Zn1 K2 110.466(4) 4_566 3_666 ?
Zn2 Zn1 K2 69.518(4) 3_666 3_666 ?
K1 Zn1 K2 138.848(2) . 3_666 ?
K1 Zn1 K2 62.408(5) 2_656 3_666 ?
Se1 Zn1 K2 94.752(7) 2_656 3_566 ?
Se1 Zn1 K2 59.561(5) . 3_566 ?
Se2 Zn1 K2 60.036(7) 4_566 3_566 ?
Se2 Zn1 K2 157.431(6) 3_666 3_566 ?
Zn2 Zn1 K2 69.518(4) 4_566 3_566 ?
Zn2 Zn1 K2 110.466(4) 3_666 3_566 ?
K1 Zn1 K2 62.408(5) . 3_566 ?
K1 Zn1 K2 138.848(2) 2_656 3_566 ?
K2 Zn1 K2 133.962(15) 3_666 3_566 ?
Se1 Zn2 Se2 127.628(10) . 3_676 ?
Se1 Zn2 Se2 106.964(8) . . ?
Se2 Zn2 Se2 105.711(8) 3_676 . ?
Se1 Zn2 Se1 105.634(8) . 3_666 ?
Se2 Zn2 Se1 106.532(8) 3_676 3_666 ?
Se2 Zn2 Se1 101.517(8) . 3_666 ?
Se1 Zn2 Zn2 137.793(11) . 3_676 ?
Se2 Zn2 Zn2 54.601(7) 3_676 3_676 ?
Se2 Zn2 Zn2 51.110(6) . 3_676 ?
Se1 Zn2 Zn2 113.524(10) 3_666 3_676 ?
Se1 Zn2 Zn2 54.622(7) . 3_666 ?
Se2 Zn2 Zn2 137.198(11) 3_676 3_666 ?
Se2 Zn2 Zn2 113.863(10) . 3_666 ?
Se1 Zn2 Zn2 51.012(6) 3_666 3_666 ?
Zn2 Zn2 Zn2 159.357(14) 3_676 3_666 ?
Se1 Zn2 Zn1 116.262(8) . 3_666 ?
Se2 Zn2 Zn1 116.109(8) 3_676 3_666 ?
Se2 Zn2 Zn1 50.781(6) . 3_666 ?
Se1 Zn2 Zn1 50.736(6) 3_666 3_666 ?
Zn2 Zn2 Zn1 79.654(9) 3_676 3_666 ?
Zn2 Zn2 Zn1 79.706(9) 3_666 3_666 ?
Se1 Zn2 K2 99.023(9) . 3_666 ?
Se2 Zn2 K2 65.052(9) 3_676 3_666 ?
Se2 Zn2 K2 151.551(8) . 3_666 ?
Se1 Zn2 K2 59.496(6) 3_666 3_666 ?
Zn2 Zn2 K2 113.796(11) 3_676 3_666 ?
Zn2 Zn2 K2 72.351(10) 3_666 3_666 ?
Zn1 Zn2 K2 107.087(5) 3_666 3_666 ?
Se1 Zn2 K1 66.597(5) . 1_565 ?
Se2 Zn2 K1 98.357(7) 3_676 1_565 ?
Se2 Zn2 K1 58.983(5) . 1_565 ?
Se1 Zn2 K1 152.193(7) 3_666 1_565 ?
Zn2 Zn2 K1 71.409(7) 3_676 1_565 ?
Zn2 Zn2 K1 115.360(8) 3_666 1_565 ?
Zn1 Zn2 K1 106.966(5) 3_666 1_565 ?
K2 Zn2 K1 145.922(5) 3_666 1_565 ?
Zn2 Se1 Zn1 105.973(8) . . ?
Zn2 Se1 Zn2 74.366(8) . 3_666 ?
Zn1 Se1 Zn2 75.936(6) . 3_666 ?
Zn2 Se1 K2 88.655(8) . . ?
Zn1 Se1 K2 147.060(11) . . ?
Zn2 Se1 K2 80.090(7) 3_666 . ?
Zn2 Se1 K1 154.008(7) . . ?
Zn1 Se1 K1 83.408(6) . . ?
Zn2 Se1 K1 84.916(6) 3_666 . ?
K2 Se1 K1 72.184(8) . . ?
Zn2 Se1 K2 130.826(11) . 3_566 ?
Zn1 Se1 K2 83.031(6) . 3_566 ?
Zn2 Se1 K2 151.482(11) 3_666 3_566 ?
K2 Se1 K2 109.817(4) . 3_566 ?
K1 Se1 K2 73.603(8) . 3_566 ?
Zn2 Se1 K1 76.119(6) . 1_565 ?
Zn1 Se1 K1 139.838(6) . 1_565 ?
Zn2 Se1 K1 139.269(7) 3_666 1_565 ?
K2 Se1 K1 71.749(8) . 1_565 ?
K1 Se1 K1 112.550(4) . 1_565 ?
K2 Se1 K1 68.081(8) 3_566 1_565 ?
Zn2 Se2 Zn1 105.728(8) 3_676 3_666 ?
Zn2 Se2 Zn2 74.290(8) 3_676 . ?
Zn1 Se2 Zn2 75.978(6) 3_666 . ?
Zn2 Se2 K1 87.911(6) 3_676 1_565 ?
Zn1 Se2 K1 148.463(7) 3_666 1_565 ?
Zn2 Se2 K1 80.826(6) . 1_565 ?
Zn2 Se2 K1 132.441(7) 3_676 2_565 ?
Zn1 Se2 K1 82.077(4) 3_666 2_565 ?
Zn2 Se2 K1 149.841(7) . 2_565 ?
K1 Se2 K1 109.810(4) 1_565 2_565 ?
Zn2 Se2 K2 153.861(7) 3_676 . ?
Zn1 Se2 K2 82.580(7) 3_666 . ?
Zn2 Se2 K2 84.146(7) . . ?
K1 Se2 K2 73.991(4) 1_565 . ?
K1 Se2 K2 72.608(4) 2_565 . ?
Zn2 Se2 K2 77.210(7) 3_676 1_565 ?
Zn1 Se2 K2 139.922(7) 3_666 1_565 ?
Zn2 Se2 K2 139.719(7) . 1_565 ?
K1 Se2 K2 70.202(4) 1_565 1_565 ?
K1 Se2 K2 68.963(4) 2_565 1_565 ?
K2 Se2 K2 112.638(4) . 1_565 ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.112

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_24MAR57_0m
_database_code_depnum_ccdc_archive 'CCDC 2408441'
loop_
_audit_author_name
_audit_author_address
'Kuei-Fang Hsu'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2024-12-07 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K0.25 Se0.50 Zn0.38'
_chemical_formula_weight         73.77

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.272(19)
_cell_length_b                   4.087(6)
_cell_length_c                   4.093(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.34(3)
_cell_angle_gamma                90
_cell_volume                     229.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    438
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.16

_exptl_crystal_description       plate
_exptl_crystal_colour            transparent-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.277
_exptl_crystal_F_000             264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    24.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4005
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            948
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         28.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             312
_reflns_number_gt                247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         312
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_restrained_S_all      1.284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.0000 0.0000 0.0570(14) Uani 1 4 d S T P . .
Zn1 Zn 0.25003(17) 0.5000 0.7505(7) 0.0555(9) Uani 0.75 2 d S T P . .
Se1 Se 0.35590(9) 0.5000 0.3558(4) 0.0498(7) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Se1 3.494(3) 5_665 ?
K1 Se1 3.494(3) 1_545 ?
K1 Se1 3.494(3) 5_655 ?
K1 Se1 3.494(3) . ?
K1 Se1 3.508(3) 5_666 ?
K1 Se1 3.508(3) 1_544 ?
K1 Se1 3.508(3) 5_656 ?
K1 Se1 3.508(3) 1_554 ?
K1 Zn1 3.978(5) 3_544 ?
K1 Zn1 3.978(5) 7_556 ?
K1 Zn1 3.987(5) 1_544 ?
K1 Zn1 3.987(5) 5_666 ?
Zn1 Se1 2.503(4) . ?
Zn1 Se1 2.506(3) 7_556 ?
Zn1 Se1 2.506(3) 7_566 ?
Zn1 Se1 2.513(4) 1_556 ?
Zn1 Zn1 2.889(5) 7_567 ?
Zn1 Zn1 2.889(5) 7_557 ?
Zn1 Zn1 2.895(5) 7_556 ?
Zn1 Zn1 2.895(5) 7_566 ?
Zn1 K1 3.978(5) 3_456 ?
Zn1 K1 3.987(5) 1_566 ?
Zn1 K1 3.987(5) 1_556 ?
Zn1 K1 4.001(5) 3_455 ?
Se1 Zn1 2.506(3) 7_556 ?
Se1 Zn1 2.506(3) 7_566 ?
Se1 Zn1 2.513(4) 1_554 ?
Se1 K1 3.494(3) 1_565 ?
Se1 K1 3.508(3) 1_566 ?
Se1 K1 3.508(3) 1_556 ?

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
Se1 K1 Se1 180.00(3) 5_665 1_545 ?
Se1 K1 Se1 71.58(10) 5_665 5_655 ?
Se1 K1 Se1 108.42(10) 1_545 5_655 ?
Se1 K1 Se1 108.42(10) 5_665 . ?
Se1 K1 Se1 71.58(10) 1_545 . ?
Se1 K1 Se1 180.0 5_655 . ?
Se1 K1 Se1 71.54(9) 5_665 5_666 ?
Se1 K1 Se1 108.46(9) 1_545 5_666 ?
Se1 K1 Se1 111.38(10) 5_655 5_666 ?
Se1 K1 Se1 68.62(9) . 5_666 ?
Se1 K1 Se1 108.46(9) 5_665 1_544 ?
Se1 K1 Se1 71.54(9) 1_545 1_544 ?
Se1 K1 Se1 68.62(10) 5_655 1_544 ?
Se1 K1 Se1 111.38(9) . 1_544 ?
Se1 K1 Se1 180.00(4) 5_666 1_544 ?
Se1 K1 Se1 111.38(9) 5_665 5_656 ?
Se1 K1 Se1 68.62(9) 1_545 5_656 ?
Se1 K1 Se1 71.54(9) 5_655 5_656 ?
Se1 K1 Se1 108.46(9) . 5_656 ?
Se1 K1 Se1 71.25(10) 5_666 5_656 ?
Se1 K1 Se1 108.75(10) 1_544 5_656 ?
Se1 K1 Se1 68.62(10) 5_665 1_554 ?
Se1 K1 Se1 111.38(10) 1_545 1_554 ?
Se1 K1 Se1 108.46(9) 5_655 1_554 ?
Se1 K1 Se1 71.54(9) . 1_554 ?
Se1 K1 Se1 108.75(10) 5_666 1_554 ?
Se1 K1 Se1 71.25(10) 1_544 1_554 ?
Se1 K1 Se1 180.0 5_656 1_554 ?
Se1 K1 Zn1 38.51(5) 5_665 3_544 ?
Se1 K1 Zn1 141.49(5) 1_545 3_544 ?
Se1 K1 Zn1 38.51(5) 5_655 3_544 ?
Se1 K1 Zn1 141.49(5) . 3_544 ?
Se1 K1 Zn1 79.31(9) 5_666 3_544 ?
Se1 K1 Zn1 100.69(9) 1_544 3_544 ?
Se1 K1 Zn1 79.31(8) 5_656 3_544 ?
Se1 K1 Zn1 100.69(9) 1_554 3_544 ?
Se1 K1 Zn1 141.49(5) 5_665 7_556 ?
Se1 K1 Zn1 38.51(5) 1_545 7_556 ?
Se1 K1 Zn1 141.49(5) 5_655 7_556 ?
Se1 K1 Zn1 38.51(5) . 7_556 ?
Se1 K1 Zn1 100.69(9) 5_666 7_556 ?
Se1 K1 Zn1 79.31(9) 1_544 7_556 ?
Se1 K1 Zn1 100.69(8) 5_656 7_556 ?
Se1 K1 Zn1 79.31(9) 1_554 7_556 ?
Zn1 K1 Zn1 180.000(17) 3_544 7_556 ?
Se1 K1 Zn1 141.45(7) 5_665 1_544 ?
Se1 K1 Zn1 38.55(7) 1_545 1_544 ?
Se1 K1 Zn1 100.52(10) 5_655 1_544 ?
Se1 K1 Zn1 79.48(10) . 1_544 ?
Se1 K1 Zn1 141.65(6) 5_666 1_544 ?
Se1 K1 Zn1 38.35(6) 1_544 1_544 ?
Se1 K1 Zn1 100.79(8) 5_656 1_544 ?
Se1 K1 Zn1 79.21(8) 1_554 1_544 ?
Zn1 K1 Zn1 137.46(8) 3_544 1_544 ?
Zn1 K1 Zn1 42.54(8) 7_556 1_544 ?
Se1 K1 Zn1 38.55(7) 5_665 5_666 ?
Se1 K1 Zn1 141.45(7) 1_545 5_666 ?
Se1 K1 Zn1 79.48(10) 5_655 5_666 ?
Se1 K1 Zn1 100.52(10) . 5_666 ?
Se1 K1 Zn1 38.35(6) 5_666 5_666 ?
Se1 K1 Zn1 141.65(6) 1_544 5_666 ?
Se1 K1 Zn1 79.21(8) 5_656 5_666 ?
Se1 K1 Zn1 100.79(8) 1_554 5_666 ?
Zn1 K1 Zn1 42.54(8) 3_544 5_666 ?
Zn1 K1 Zn1 137.46(8) 7_556 5_666 ?
Zn1 K1 Zn1 180.0 1_544 5_666 ?
Se1 Zn1 Se1 109.40(10) . 7_556 ?
Se1 Zn1 Se1 109.40(10) . 7_566 ?
Se1 Zn1 Se1 109.25(14) 7_556 7_566 ?
Se1 Zn1 Se1 109.36(14) . 1_556 ?
Se1 Zn1 Se1 109.71(9) 7_556 1_556 ?
Se1 Zn1 Se1 109.71(9) 7_566 1_556 ?
Se1 Zn1 Zn1 125.20(11) . 7_567 ?
Se1 Zn1 Zn1 125.39(16) 7_556 7_567 ?
Se1 Zn1 Zn1 54.97(9) 7_566 7_567 ?
Se1 Zn1 Zn1 54.74(10) 1_556 7_567 ?
Se1 Zn1 Zn1 125.20(11) . 7_557 ?
Se1 Zn1 Zn1 54.97(9) 7_556 7_557 ?
Se1 Zn1 Zn1 125.39(16) 7_566 7_557 ?
Se1 Zn1 Zn1 54.74(10) 1_556 7_557 ?
Zn1 Zn1 Zn1 90.02(19) 7_567 7_557 ?
Se1 Zn1 Zn1 54.75(10) . 7_556 ?
Se1 Zn1 Zn1 54.66(8) 7_556 7_556 ?
Se1 Zn1 Zn1 124.94(15) 7_566 7_556 ?
Se1 Zn1 Zn1 125.36(11) 1_556 7_556 ?
Zn1 Zn1 Zn1 179.89(19) 7_567 7_556 ?
Zn1 Zn1 Zn1 90.09(11) 7_557 7_556 ?
Se1 Zn1 Zn1 54.75(10) . 7_566 ?
Se1 Zn1 Zn1 124.94(15) 7_556 7_566 ?
Se1 Zn1 Zn1 54.66(8) 7_566 7_566 ?
Se1 Zn1 Zn1 125.36(11) 1_556 7_566 ?
Zn1 Zn1 Zn1 90.09(11) 7_567 7_566 ?
Zn1 Zn1 Zn1 179.89(19) 7_557 7_566 ?
Zn1 Zn1 Zn1 89.81(19) 7_556 7_566 ?
Se1 Zn1 K1 155.99(10) . 3_456 ?
Se1 Zn1 K1 60.24(8) 7_556 3_456 ?
Se1 Zn1 K1 60.24(8) 7_566 3_456 ?
Se1 Zn1 K1 94.64(12) 1_556 3_456 ?
Zn1 Zn1 K1 68.89(10) 7_567 3_456 ?
Zn1 Zn1 K1 68.89(10) 7_557 3_456 ?
Zn1 Zn1 K1 111.12(10) 7_556 3_456 ?
Zn1 Zn1 K1 111.12(10) 7_566 3_456 ?
Se1 Zn1 K1 60.41(9) . 1_566 ?
Se1 Zn1 K1 156.21(7) 7_556 1_566 ?
Se1 Zn1 K1 94.55(11) 7_566 1_566 ?
Se1 Zn1 K1 60.06(6) 1_556 1_566 ?
Zn1 Zn1 K1 68.57(9) 7_567 1_566 ?
Zn1 Zn1 K1 111.07(12) 7_557 1_566 ?
Zn1 Zn1 K1 111.42(13) 7_556 1_566 ?
Zn1 Zn1 K1 69.00(9) 7_566 1_566 ?
K1 Zn1 K1 137.46(8) 3_456 1_566 ?
Se1 Zn1 K1 60.41(9) . 1_556 ?
Se1 Zn1 K1 94.55(11) 7_556 1_556 ?
Se1 Zn1 K1 156.21(7) 7_566 1_556 ?
Se1 Zn1 K1 60.06(6) 1_556 1_556 ?
Zn1 Zn1 K1 111.07(12) 7_567 1_556 ?
Zn1 Zn1 K1 68.57(9) 7_557 1_556 ?
Zn1 Zn1 K1 69.00(9) 7_556 1_556 ?
Zn1 Zn1 K1 111.42(13) 7_566 1_556 ?
K1 Zn1 K1 137.46(8) 3_456 1_556 ?
K1 Zn1 K1 61.66(10) 1_566 1_556 ?
Se1 Zn1 K1 94.27(14) . 3_455 ?
Se1 Zn1 K1 60.16(7) 7_556 3_455 ?
Se1 Zn1 K1 60.16(8) 7_566 3_455 ?
Se1 Zn1 K1 156.37(10) 1_556 3_455 ?
Zn1 Zn1 K1 111.42(12) 7_567 3_455 ?
Zn1 Zn1 K1 111.42(12) 7_557 3_455 ?
Zn1 Zn1 K1 68.50(11) 7_556 3_455 ?
Zn1 Zn1 K1 68.50(11) 7_566 3_455 ?
K1 Zn1 K1 61.73(10) 3_456 3_455 ?
K1 Zn1 K1 137.51(7) 1_566 3_455 ?
K1 Zn1 K1 137.51(7) 1_556 3_455 ?
Zn1 Se1 Zn1 70.60(10) . 7_556 ?
Zn1 Se1 Zn1 70.60(10) . 7_566 ?
Zn1 Se1 Zn1 109.25(14) 7_556 7_566 ?
Zn1 Se1 Zn1 109.36(14) . 1_554 ?
Zn1 Se1 Zn1 70.29(9) 7_556 1_554 ?
Zn1 Se1 Zn1 70.29(9) 7_566 1_554 ?
Zn1 Se1 K1 143.30(5) . 1_565 ?
Zn1 Se1 K1 143.28(10) 7_556 1_565 ?
Zn1 Se1 K1 81.25(11) 7_566 1_565 ?
Zn1 Se1 K1 81.39(10) 1_554 1_565 ?
Zn1 Se1 K1 143.30(5) . . ?
Zn1 Se1 K1 81.25(11) 7_556 . ?
Zn1 Se1 K1 143.28(10) 7_566 . ?
Zn1 Se1 K1 81.39(10) 1_554 . ?
K1 Se1 K1 71.58(10) 1_565 . ?
Zn1 Se1 K1 81.23(11) . 1_566 ?
Zn1 Se1 K1 143.40(9) 7_556 1_566 ?
Zn1 Se1 K1 81.55(10) 7_566 1_566 ?
Zn1 Se1 K1 143.50(5) 1_554 1_566 ?
K1 Se1 K1 71.54(9) 1_565 1_566 ?
K1 Se1 K1 111.38(9) . 1_566 ?
Zn1 Se1 K1 81.23(11) . 1_556 ?
Zn1 Se1 K1 81.55(10) 7_556 1_556 ?
Zn1 Se1 K1 143.40(9) 7_566 1_556 ?
Zn1 Se1 K1 143.50(5) 1_554 1_556 ?
K1 Se1 K1 111.38(9) 1_565 1_556 ?
K1 Se1 K1 71.54(9) . 1_556 ?
K1 Se1 K1 71.25(10) 1_566 1_556 ?

_refine_diff_density_max         1.720
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.333

