# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1430781'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Hg1 K4 O1 Se3'
_chemical_formula_sum            'Hg K4 O Se3'
_chemical_formula_weight         609.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4929(4)
_cell_length_b                   9.6479(3)
_cell_length_c                   13.1996(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.066(4)
_cell_angle_gamma                90
_cell_volume                     1081.56(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.801
_exptl_absorpt_correction_T_max  0.6341
_exptl_absorpt_correction_T_min  0.2342
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25771
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.933
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6656
_reflns_number_total             7227
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.775
_refine_diff_density_min         -6.997
_refine_diff_density_rms         0.413
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.005
_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)+(0.0721P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.851(2) 0.149(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.76959(7) 0.46133(7) -0.00333(5) 0.00995(15) Uani 1 1 d . . . . .
Hg2 Hg 0.71647(8) 0.78381(7) 0.48795(5) 0.00971(15) Uani 1 1 d . . . . .
Se1 Se 0.6654(2) 0.7807(2) 0.29207(13) 0.0099(3) Uani 1 1 d . . . . .
Se2 Se 0.8339(2) 0.4696(2) -0.19656(13) 0.0101(3) Uani 1 1 d . . . . .
Se3 Se 1.0035(2) 0.5060(2) 0.11378(15) 0.0106(3) Uani 1 1 d . . . . .
Se4 Se 0.4960(2) 0.3760(2) 0.05173(14) 0.0099(3) Uani 1 1 d . . . . .
Se5 Se 0.4804(2) 0.7075(2) 0.59372(15) 0.0099(3) Uani 1 1 d . . . . .
Se6 Se 0.9897(2) 0.8685(2) 0.54523(14) 0.0095(3) Uani 1 1 d . . . . .
K1 K 1.0334(5) 0.6786(5) 0.3299(3) 0.0117(7) Uani 1 1 d . . . . .
K2 K 0.3602(5) 0.6725(5) 0.1280(3) 0.0133(8) Uani 1 1 d . . . . .
K3 K 0.4566(5) 0.5661(5) -0.1669(3) 0.0120(7) Uani 1 1 d . . . . .
K4 K 0.7081(5) 0.4363(5) 0.2676(3) 0.0140(8) Uani 1 1 d . . . . .
K5 K 1.2356(5) 0.3146(5) 0.2499(3) 0.0134(8) Uani 1 1 d . . . . .
K6 K 1.1259(5) 0.5740(5) 0.6344(3) 0.0119(7) Uani 1 1 d . . . . .
K7 K 0.6601(5) 0.4124(5) 0.5839(3) 0.0125(7) Uani 1 1 d . . . . .
K8 K 1.1477(5) 0.3227(5) -0.0740(3) 0.0135(8) Uani 1 1 d . . . . .
O1 O 1.3513(17) 0.6042(17) 0.3387(13) 0.015(3) Uani 1 1 d . . . . .
O2 O 1.1483(18) 0.664(2) 0.8339(13) 0.021(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
Hg1 Se2 2.6102(19) . ?
Hg1 Se3 2.5522(19) . ?
Hg1 Se4 2.571(2) . ?
Hg1 K2 3.418(4) 2_645 ?
Hg1 K3 3.569(4) . ?
Hg1 K4 3.623(4) . ?
Hg1 K8 3.603(4) . ?
Hg1 K8 3.700(5) 2_755 ?
Hg2 Se1 2.6213(19) . ?
Hg2 Se5 2.553(2) . ?
Hg2 Se6 2.573(2) . ?
Hg2 K1 3.556(4) . ?
Hg2 K5 3.497(4) 2_756 ?
Hg2 K6 3.499(4) 2_756 ?
Hg2 K7 3.831(5) . ?
Hg2 K7 3.558(4) 2_656 ?
Se1 K1 3.314(4) . ?
Se1 K2 3.534(5) . ?
Se1 K3 3.373(5) 2_655 ?
Se1 K4 3.358(5) . ?
Se1 K6 3.476(5) 2_756 ?
Se1 K7 3.456(5) 2_656 ?
Se1 K8 3.314(5) 2_755 ?
Se2 K1 3.501(5) 2_745 ?
Se2 K2 3.429(5) 2_645 ?
Se2 K3 3.360(4) . ?
Se2 K5 3.453(5) 2_755 ?
Se2 K6 3.487(4) 1_554 ?
Se2 K7 3.297(5) 1_554 ?
Se2 K8 3.424(5) . ?
Se3 K1 3.313(5) . ?
Se3 K2 3.434(5) 1_655 ?
Se3 K4 3.298(5) . ?
Se3 K5 3.243(5) . ?
Se3 K8 3.283(5) . ?
Se3 K8 3.356(5) 2_755 ?
Se4 K2 3.314(5) 2_645 ?
Se4 K2 3.245(5) . ?
Se4 K3 3.378(5) 2_645 ?
Se4 K3 3.435(5) . ?
Se4 K4 3.419(5) . ?
Se4 K5 3.478(4) 1_455 ?
Se4 K8 3.429(4) 1_455 ?
Se5 K3 3.448(5) 1_556 ?
Se5 K4 3.285(5) 2_656 ?
Se5 K5 3.338(5) 2_756 ?
Se5 K6 3.318(5) 1_455 ?
Se5 K7 3.233(5) . ?
Se5 K7 3.290(5) 2_656 ?
Se6 K1 3.402(5) . ?
Se6 K1 3.421(5) 2_756 ?
Se6 K4 3.620(5) 2_756 ?
Se6 K5 3.355(4) 2_756 ?
Se6 K6 3.243(5) 2_756 ?
Se6 K6 3.285(5) . ?
Se6 K7 3.456(5) 2_756 ?
K1 Se2 3.501(5) 2_755 ?
K1 Se6 3.421(5) 2_746 ?
K1 K2 3.850(6) 1_655 ?
K1 K4 3.711(6) . ?
K1 K5 4.050(6) . ?
K1 K7 3.627(6) 2_756 ?
K1 K8 3.962(6) 2_755 ?
K1 O1 2.796(16) . ?
K2 Hg1 3.418(4) 2_655 ?
K2 Se2 3.429(5) 2_655 ?
K2 Se3 3.434(5) 1_455 ?
K2 Se4 3.314(5) 2_655 ?
K2 K1 3.850(6) 1_455 ?
K2 K3 4.136(6) 2_655 ?
K2 K3 4.109(6) . ?
K2 K4 4.160(6) . ?
K2 K5 3.954(6) 1_455 ?
K2 O1 2.859(17) 1_455 ?
K3 Se1 3.373(5) 2_645 ?
K3 Se4 3.378(5) 2_655 ?
K3 Se5 3.448(5) 1_554 ?
K3 K4 4.059(6) 2_655 ?
K3 K5 3.714(6) 2_755 ?
K3 K6 3.841(6) 1_454 ?
K3 K7 4.003(6) 1_554 ?
K3 K8 3.729(6) 1_455 ?
K3 O2 2.785(16) 1_454 ?
K4 Se5 3.285(5) 2_646 ?
K4 Se6 3.620(5) 2_746 ?
K4 K3 4.059(6) 2_645 ?
K4 K5 4.188(6) 1_455 ?
K4 K6 3.984(6) 2_746 ?
K4 O2 3.19(2) 2_746 ?
K5 Hg2 3.497(4) 2_746 ?
K5 Se2 3.453(5) 2_745 ?
K5 Se4 3.478(4) 1_655 ?
K5 Se5 3.338(5) 2_746 ?
K5 Se6 3.355(4) 2_746 ?
K5 K2 3.954(6) 1_655 ?
K5 K3 3.714(6) 2_745 ?
K5 K4 4.188(6) 1_655 ?
K5 K6 4.142(6) 2_746 ?
K5 O1 3.185(17) . ?
K6 Hg2 3.499(4) 2_746 ?
K6 Se1 3.476(5) 2_746 ?
K6 Se2 3.487(5) 1_556 ?
K6 Se5 3.318(5) 1_655 ?
K6 Se6 3.243(5) 2_746 ?
K6 K1 4.076(6) 2_746 ?
K6 K3 3.841(6) 1_656 ?
K6 K4 3.984(6) 2_756 ?
K6 K5 4.142(6) 2_756 ?
K6 O2 2.780(18) . ?
K7 Hg2 3.558(4) 2_646 ?
K7 Se1 3.457(5) 2_646 ?
K7 Se2 3.297(5) 1_556 ?
K7 Se5 3.290(5) 2_646 ?
K7 Se6 3.456(4) 2_746 ?
K7 K1 3.627(6) 2_746 ?
K7 K3 4.003(6) 1_556 ?
K7 O1 3.145(17) 2_746 ?
K8 Hg1 3.700(5) 2_745 ?
K8 Se1 3.314(5) 2_745 ?
K8 Se3 3.356(5) 2_745 ?
K8 Se4 3.429(4) 1_655 ?
K8 K1 3.962(6) 2_745 ?
K8 K2 4.482(6) 2_745 ?
K8 K3 3.729(6) 1_655 ?
K8 K6 4.553(6) 1_554 ?
O1 K2 2.859(17) 1_655 ?
O1 K7 3.145(17) 2_756 ?
O2 K3 2.785(16) 1_656 ?
O2 K4 3.19(2) 2_756 ?

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 Hg1 K2 67.80(9) . 2_645 ?
Se2 Hg1 K3 63.69(8) . . ?
Se2 Hg1 K4 175.70(9) . . ?
Se2 Hg1 K8 101.59(9) . 2_755 ?
Se2 Hg1 K8 64.59(8) . . ?
Se3 Hg1 Se2 115.04(6) . . ?
Se3 Hg1 Se4 125.87(7) . . ?
Se3 Hg1 K2 132.80(9) . 2_645 ?
Se3 Hg1 K3 153.81(9) . . ?
Se3 Hg1 K4 61.72(8) . . ?
Se3 Hg1 K8 61.74(8) . 2_755 ?
Se3 Hg1 K8 61.71(8) . . ?
Se4 Hg1 Se2 118.44(6) . . ?
Se4 Hg1 K2 65.42(8) . 2_645 ?
Se4 Hg1 K3 65.72(8) . . ?
Se4 Hg1 K4 64.42(8) . . ?
Se4 Hg1 K8 113.28(8) . 2_755 ?
Se4 Hg1 K8 139.51(9) . . ?
K2 Hg1 K3 72.55(10) 2_645 . ?
K2 Hg1 K4 111.97(11) 2_645 . ?
K2 Hg1 K8 164.16(11) 2_645 2_755 ?
K2 Hg1 K8 81.94(10) 2_645 . ?
K3 Hg1 K4 120.53(10) . . ?
K3 Hg1 K8 127.76(10) . . ?
K3 Hg1 K8 92.35(10) . 2_755 ?
K4 Hg1 K8 79.53(10) . 2_755 ?
K8 Hg1 K4 111.11(10) . . ?
K8 Hg1 K8 104.61(7) . 2_755 ?
Se1 Hg2 K1 62.77(8) . . ?
Se1 Hg2 K5 174.93(9) . 2_756 ?
Se1 Hg2 K6 67.45(9) . 2_756 ?
Se1 Hg2 K7 107.15(8) . . ?
Se1 Hg2 K7 66.02(8) . 2_656 ?
Se5 Hg2 Se1 114.02(6) . . ?
Se5 Hg2 Se6 129.76(7) . . ?
Se5 Hg2 K1 146.52(9) . . ?
Se5 Hg2 K5 64.79(8) . 2_756 ?
Se5 Hg2 K6 141.66(9) . 2_756 ?
Se5 Hg2 K7 56.69(8) . . ?
Se5 Hg2 K7 62.62(8) . 2_656 ?
Se6 Hg2 Se1 116.20(6) . . ?
Se6 Hg2 K1 65.16(8) . . ?
Se6 Hg2 K5 65.06(8) . 2_756 ?
Se6 Hg2 K6 62.37(8) . 2_756 ?
Se6 Hg2 K7 108.24(8) . . ?
Se6 Hg2 K7 141.05(9) . 2_656 ?
K1 Hg2 K7 91.26(10) . . ?
K1 Hg2 K7 128.61(10) . 2_656 ?
K5 Hg2 K1 121.17(10) 2_756 . ?
K5 Hg2 K6 110.17(10) 2_756 2_756 ?
K5 Hg2 K7 109.74(10) 2_756 2_656 ?
K5 Hg2 K7 76.51(10) 2_756 . ?
K6 Hg2 K1 70.57(10) 2_756 . ?
K6 Hg2 K7 86.68(10) 2_756 2_656 ?
K6 Hg2 K7 161.64(10) 2_756 . ?
K7 Hg2 K7 107.55(8) 2_656 . ?
Hg2 Se1 K1 72.54(9) . . ?
Hg2 Se1 K2 136.73(10) . . ?
Hg2 Se1 K3 121.62(11) . 2_655 ?
Hg2 Se1 K4 95.07(10) . . ?
Hg2 Se1 K6 68.40(9) . 2_756 ?
Hg2 Se1 K7 70.12(8) . 2_656 ?
Hg2 Se1 K8 140.97(10) . 2_755 ?
K1 Se1 K2 134.06(12) . . ?
K1 Se1 K3 127.27(12) . 2_655 ?
K1 Se1 K4 67.57(11) . . ?
K1 Se1 K6 73.73(11) . 2_756 ?
K1 Se1 K7 142.42(12) . 2_656 ?
K3 Se1 K2 73.52(11) 2_655 . ?
K3 Se1 K6 68.20(11) 2_655 2_756 ?
K3 Se1 K7 71.74(11) 2_655 2_656 ?
K4 Se1 K2 74.20(11) . . ?
K4 Se1 K3 142.51(12) . 2_655 ?
K4 Se1 K6 141.01(12) . 2_756 ?
K4 Se1 K7 119.71(12) . 2_656 ?
K6 Se1 K2 141.71(13) 2_756 . ?
K7 Se1 K2 79.18(11) 2_656 . ?
K7 Se1 K6 88.65(11) 2_656 2_756 ?
K8 Se1 K1 73.43(11) 2_755 . ?
K8 Se1 K2 81.69(11) 2_755 . ?
K8 Se1 K3 67.78(11) 2_755 2_655 ?
K8 Se1 K4 89.17(12) 2_755 . ?
K8 Se1 K6 84.18(12) 2_755 2_756 ?
K8 Se1 K7 138.65(13) 2_755 2_656 ?
Hg1 Se2 K1 122.32(10) . 2_745 ?
Hg1 Se2 K2 67.38(9) . 2_645 ?
Hg1 Se2 K3 72.18(9) . . ?
Hg1 Se2 K5 101.11(9) . 2_755 ?
Hg1 Se2 K6 141.60(10) . 1_554 ?
Hg1 Se2 K7 139.45(10) . 1_554 ?
Hg1 Se2 K8 71.89(8) . . ?
K2 Se2 K1 67.50(11) 2_645 2_745 ?
K2 Se2 K5 141.06(11) 2_645 2_755 ?
K2 Se2 K6 138.85(13) 2_645 1_554 ?
K3 Se2 K1 126.04(12) . 2_745 ?
K3 Se2 K2 75.06(11) . 2_645 ?
K3 Se2 K5 66.05(11) . 2_755 ?
K3 Se2 K6 132.36(12) . 1_554 ?
K3 Se2 K8 143.28(12) . . ?
K5 Se2 K1 136.53(11) 2_755 2_745 ?
K5 Se2 K6 73.29(11) 2_755 1_554 ?
K6 Se2 K1 71.36(11) 1_554 2_745 ?
K7 Se2 K1 64.40(11) 1_554 2_745 ?
K7 Se2 K2 82.95(12) 1_554 2_645 ?
K7 Se2 K3 73.91(11) 1_554 . ?
K7 Se2 K5 84.61(11) 1_554 2_755 ?
K7 Se2 K6 78.71(11) 1_554 1_554 ?
K7 Se2 K8 133.92(13) 1_554 . ?
K8 Se2 K1 69.80(11) . 2_745 ?
K8 Se2 K2 84.45(12) . 2_645 ?
K8 Se2 K5 128.91(12) . 2_755 ?
K8 Se2 K6 82.41(11) . 1_554 ?
Hg1 Se3 K1 131.71(10) . . ?
Hg1 Se3 K2 142.94(10) . 1_655 ?
Hg1 Se3 K4 75.31(9) . . ?
Hg1 Se3 K5 135.37(11) . . ?
Hg1 Se3 K8 75.09(9) . . ?
Hg1 Se3 K8 76.20(9) . 2_755 ?
K1 Se3 K2 69.57(11) . 1_655 ?
K1 Se3 K8 72.91(12) . 2_755 ?
K4 Se3 K1 68.29(11) . . ?
K4 Se3 K2 137.17(12) . 1_655 ?
K4 Se3 K8 89.48(12) . 2_755 ?
K5 Se3 K1 76.30(12) . . ?
K5 Se3 K2 72.56(11) . 1_655 ?
K5 Se3 K4 90.30(12) . . ?
K5 Se3 K8 146.89(13) . 2_755 ?
K5 Se3 K8 83.35(12) . . ?
K8 Se3 K1 153.19(12) . . ?
K8 Se3 K2 85.41(11) 2_755 1_655 ?
K8 Se3 K2 87.89(11) . 1_655 ?
K8 Se3 K4 129.76(13) . . ?
K8 Se3 K8 121.02(9) . 2_755 ?
Hg1 Se4 K2 69.72(9) . 2_645 ?
Hg1 Se4 K2 97.31(10) . . ?
Hg1 Se4 K3 107.66(9) . 2_645 ?
Hg1 Se4 K3 71.27(8) . . ?
Hg1 Se4 K4 72.88(8) . . ?
Hg1 Se4 K5 147.45(10) . 1_455 ?
Hg1 Se4 K8 133.69(10) . 1_455 ?
K2 Se4 K2 151.15(11) . 2_645 ?
K2 Se4 K3 75.56(12) 2_645 . ?
K2 Se4 K3 75.74(12) 2_645 2_645 ?
K2 Se4 K3 133.08(12) . 2_645 ?
K2 Se4 K3 75.86(12) . . ?
K2 Se4 K4 120.20(12) 2_645 . ?
K2 Se4 K4 77.22(12) . . ?
K2 Se4 K5 132.27(13) 2_645 1_455 ?
K2 Se4 K5 71.95(11) . 1_455 ?
K2 Se4 K8 88.59(12) . 1_455 ?
K2 Se4 K8 83.29(11) 2_645 1_455 ?
K3 Se4 K3 149.53(12) 2_645 . ?
K3 Se4 K4 73.33(11) 2_645 . ?
K3 Se4 K5 131.39(11) . 1_455 ?
K3 Se4 K5 65.58(11) 2_645 1_455 ?
K3 Se4 K8 100.79(12) 2_645 1_455 ?
K4 Se4 K3 131.30(12) . . ?
K4 Se4 K5 74.77(10) . 1_455 ?
K4 Se4 K8 151.91(12) . 1_455 ?
K8 Se4 K3 65.82(11) 1_455 . ?
K8 Se4 K5 77.84(11) 1_455 1_455 ?
Hg2 Se5 K3 131.46(10) . 1_556 ?
Hg2 Se5 K4 119.62(11) . 2_656 ?
Hg2 Se5 K5 71.42(8) . 2_756 ?
Hg2 Se5 K6 156.02(11) . 1_455 ?
Hg2 Se5 K7 82.01(9) . . ?
Hg2 Se5 K7 73.81(9) . 2_656 ?
K4 Se5 K3 74.10(12) 2_656 1_556 ?
K4 Se5 K5 78.44(12) 2_656 2_756 ?
K4 Se5 K6 74.20(12) 2_656 1_455 ?
K4 Se5 K7 79.45(12) 2_656 2_656 ?
K5 Se5 K3 66.34(10) 2_756 1_556 ?
K6 Se5 K3 69.14(11) 1_455 1_556 ?
K6 Se5 K5 132.46(12) 1_455 2_756 ?
K7 Se5 K3 150.39(12) 2_656 1_556 ?
K7 Se5 K3 73.53(11) . 1_556 ?
K7 Se5 K4 147.61(13) . 2_656 ?
K7 Se5 K5 121.06(12) 2_656 2_756 ?
K7 Se5 K5 87.51(12) . 2_756 ?
K7 Se5 K6 95.35(12) . 1_455 ?
K7 Se5 K6 91.17(11) 2_656 1_455 ?
K7 Se5 K7 132.18(9) . 2_656 ?
Hg2 Se6 K1 71.50(8) . . ?
Hg2 Se6 K1 111.53(9) . 2_756 ?
Hg2 Se6 K4 153.68(10) . 2_756 ?
Hg2 Se6 K5 70.89(8) . 2_756 ?
Hg2 Se6 K6 72.96(9) . 2_756 ?
Hg2 Se6 K6 98.50(10) . . ?
Hg2 Se6 K7 132.10(10) . 2_756 ?
K1 Se6 K1 151.61(12) . 2_756 ?
K1 Se6 K4 126.13(11) . 2_756 ?
K1 Se6 K4 63.53(10) 2_756 2_756 ?
K1 Se6 K7 100.39(11) 2_756 2_756 ?
K1 Se6 K7 63.84(11) . 2_756 ?
K5 Se6 K1 73.38(11) 2_756 2_756 ?
K5 Se6 K1 130.75(12) 2_756 . ?
K5 Se6 K4 83.24(10) 2_756 2_756 ?
K5 Se6 K7 155.30(12) 2_756 2_756 ?
K6 Se6 K1 78.47(12) 2_756 2_756 ?
K6 Se6 K1 127.15(12) . 2_756 ?
K6 Se6 K1 78.17(11) . . ?
K6 Se6 K1 75.61(11) 2_756 . ?
K6 Se6 K4 127.06(12) 2_756 2_756 ?
K6 Se6 K4 70.28(11) . 2_756 ?
K6 Se6 K5 77.17(11) . 2_756 ?
K6 Se6 K5 120.78(12) 2_756 2_756 ?
K6 Se6 K6 153.79(11) 2_756 . ?
K6 Se6 K7 79.89(11) 2_756 2_756 ?
K6 Se6 K7 88.84(11) . 2_756 ?
K7 Se6 K4 72.82(10) 2_756 2_756 ?
Hg2 K1 K2 163.19(15) . 1_655 ?
Hg2 K1 K4 75.28(10) . . ?
Hg2 K1 K5 136.23(14) . . ?
Hg2 K1 K7 100.48(13) . 2_756 ?
Hg2 K1 K8 96.12(11) . 2_755 ?
Se1 K1 Hg2 44.69(6) . . ?
Se1 K1 Se2 89.42(11) . 2_755 ?
Se1 K1 Se6 82.07(10) . . ?
Se1 K1 Se6 106.13(12) . 2_746 ?
Se1 K1 K2 125.49(14) . 1_655 ?
Se1 K1 K4 56.78(10) . . ?
Se1 K1 K5 128.21(14) . . ?
Se1 K1 K7 122.60(15) . 2_756 ?
Se1 K1 K8 53.28(9) . 2_755 ?
Se2 K1 Hg2 108.08(12) 2_755 . ?
Se2 K1 K2 55.36(10) 2_755 1_655 ?
Se2 K1 K4 129.34(14) 2_755 . ?
Se2 K1 K5 115.31(13) 2_755 . ?
Se2 K1 K7 55.08(10) 2_755 2_756 ?
Se2 K1 K8 54.19(9) 2_755 2_755 ?
Se3 K1 Hg2 126.25(13) . . ?
Se3 K1 Se1 87.03(11) . . ?
Se3 K1 Se2 89.70(11) . 2_755 ?
Se3 K1 Se6 88.33(12) . 2_746 ?
Se3 K1 Se6 169.04(14) . . ?
Se3 K1 K2 56.70(10) . 1_655 ?
Se3 K1 K4 55.67(10) . . ?
Se3 K1 K5 51.07(9) . . ?
Se3 K1 K7 129.59(14) . 2_756 ?
Se3 K1 K8 54.04(10) . 2_755 ?
Se6 K1 Hg2 43.34(6) . . ?
Se6 K1 Hg2 85.59(10) 2_746 . ?
Se6 K1 Se2 164.19(14) 2_746 2_755 ?
Se6 K1 Se2 91.35(11) . 2_755 ?
Se6 K1 Se6 93.56(11) . 2_746 ?
Se6 K1 K2 131.75(14) . 1_655 ?
Se6 K1 K2 111.22(13) 2_746 1_655 ?
Se6 K1 K4 116.26(13) . . ?
Se6 K1 K4 60.84(10) 2_746 . ?
Se6 K1 K5 52.56(9) 2_746 . ?
Se6 K1 K5 137.02(14) . . ?
Se6 K1 K7 58.79(10) . 2_756 ?
Se6 K1 K7 115.74(14) 2_746 2_756 ?
Se6 K1 K8 118.73(14) . 2_755 ?
Se6 K1 K8 134.04(14) 2_746 2_755 ?
K2 K1 K5 60.00(11) 1_655 . ?
K2 K1 K8 72.22(12) 1_655 2_755 ?
K4 K1 K2 111.96(14) . 1_655 ?
K4 K1 K5 73.24(12) . . ?
K4 K1 K8 75.16(12) . 2_755 ?
K7 K1 K2 73.09(12) 2_756 1_655 ?
K7 K1 K4 174.48(16) 2_756 . ?
K7 K1 K5 108.47(13) 2_756 . ?
K7 K1 K8 109.09(15) 2_756 2_755 ?
K8 K1 K5 104.25(13) 2_755 . ?
O1 K1 Hg2 141.3(4) . . ?
O1 K1 Se1 173.2(4) . . ?
O1 K1 Se2 85.1(3) . 2_755 ?
O1 K1 Se3 88.9(4) . . ?
O1 K1 Se6 102.1(4) . . ?
O1 K1 Se6 79.1(3) . 2_746 ?
O1 K1 K2 47.8(3) . 1_655 ?
O1 K1 K4 124.5(4) . . ?
O1 K1 K5 51.6(3) . . ?
O1 K1 K7 56.9(4) . 2_756 ?
O1 K1 K8 120.0(4) . 2_755 ?
Hg1 K2 Se1 106.85(13) 2_655 . ?
Hg1 K2 Se2 44.82(7) 2_655 2_655 ?
Hg1 K2 Se3 94.08(11) 2_655 1_455 ?
Hg1 K2 K1 95.08(12) 2_655 1_455 ?
Hg1 K2 K3 55.40(9) 2_655 2_655 ?
Hg1 K2 K3 79.17(11) 2_655 . ?
Hg1 K2 K4 152.65(15) 2_655 . ?
Hg1 K2 K5 145.24(14) 2_655 1_455 ?
Se1 K2 K1 95.75(12) . 1_455 ?
Se1 K2 K3 51.46(9) . 2_655 ?
Se1 K2 K3 120.50(13) . . ?
Se1 K2 K4 50.97(9) . . ?
Se1 K2 K5 101.84(12) . 1_455 ?
Se2 K2 Se1 86.77(12) 2_655 . ?
Se2 K2 Se3 88.93(11) 2_655 1_455 ?
Se2 K2 K1 57.14(10) 2_655 1_455 ?
Se2 K2 K3 51.72(9) 2_655 2_655 ?
Se2 K2 K3 123.73(14) 2_655 . ?
Se2 K2 K4 133.03(14) 2_655 . ?
Se2 K2 K5 119.59(13) 2_655 1_455 ?
Se3 K2 Se1 144.91(14) 1_455 . ?
Se3 K2 K1 53.73(9) 1_455 1_455 ?
Se3 K2 K3 140.19(14) 1_455 2_655 ?
Se3 K2 K3 90.47(12) 1_455 . ?
Se3 K2 K4 113.21(13) 1_455 . ?
Se3 K2 K5 51.48(9) 1_455 1_455 ?
Se4 K2 Hg1 44.86(7) 2_655 2_655 ?
Se4 K2 Hg1 133.15(14) . 2_655 ?
Se4 K2 Se1 100.94(12) . . ?
Se4 K2 Se1 89.59(12) 2_655 . ?
Se4 K2 Se2 171.93(16) . 2_655 ?
Se4 K2 Se2 82.60(11) 2_655 2_655 ?
Se4 K2 Se3 83.38(12) . 1_455 ?
Se4 K2 Se3 124.33(14) 2_655 1_455 ?
Se4 K2 Se4 99.71(12) . 2_655 ?
Se4 K2 K1 138.85(15) 2_655 1_455 ?
Se4 K2 K1 119.02(15) . 1_455 ?
Se4 K2 K3 54.16(10) . . ?
Se4 K2 K3 135.56(14) . 2_655 ?
Se4 K2 K3 52.84(9) 2_655 . ?
Se4 K2 K3 53.54(9) 2_655 2_655 ?
Se4 K2 K4 112.29(13) 2_655 . ?
Se4 K2 K4 53.27(9) . . ?
Se4 K2 K5 155.19(16) 2_655 1_455 ?
Se4 K2 K5 56.76(10) . 1_455 ?
K1 K2 K3 99.88(14) 1_455 2_655 ?
K1 K2 K3 143.53(15) 1_455 . ?
K1 K2 K4 102.36(13) 1_455 . ?
K1 K2 K5 62.50(11) 1_455 1_455 ?
K3 K2 K3 105.76(12) . 2_655 ?
K3 K2 K4 98.07(12) . . ?
K3 K2 K4 100.42(13) 2_655 . ?
K5 K2 K3 148.45(15) 1_455 2_655 ?
K5 K2 K3 102.76(13) 1_455 . ?
K5 K2 K4 62.08(11) 1_455 . ?
O1 K2 Hg1 130.3(4) 1_455 2_655 ?
O1 K2 Se1 59.5(3) 1_455 . ?
O1 K2 Se2 85.6(4) 1_455 2_655 ?
O1 K2 Se3 85.5(3) 1_455 1_455 ?
O1 K2 Se4 147.4(3) 1_455 2_655 ?
O1 K2 Se4 96.2(4) 1_455 . ?
O1 K2 K1 46.4(3) 1_455 1_455 ?
O1 K2 K3 150.4(4) 1_455 . ?
O1 K2 K3 95.8(3) 1_455 2_655 ?
O1 K2 K4 57.5(3) 1_455 . ?
O1 K2 K5 52.8(3) 1_455 1_455 ?
Hg1 K3 K4 134.70(14) . 2_655 ?
Hg1 K3 K5 80.62(11) . 2_755 ?
Hg1 K3 K6 164.21(15) . 1_454 ?
Hg1 K3 K7 94.03(11) . 1_554 ?
Hg1 K3 K8 98.43(13) . 1_455 ?
Se1 K3 Hg1 107.07(12) 2_645 . ?
Se1 K3 Se4 168.28(15) 2_645 2_655 ?
Se1 K3 Se4 90.32(12) 2_645 . ?
Se1 K3 Se5 83.81(11) 2_645 1_554 ?
Se1 K3 K4 116.88(13) 2_645 2_655 ?
Se1 K3 K5 126.75(14) 2_645 2_755 ?
Se1 K3 K6 57.17(10) 2_645 1_454 ?
Se1 K3 K7 55.09(9) 2_645 1_554 ?
Se1 K3 K8 55.35(10) 2_645 1_455 ?
Se2 K3 Hg1 44.13(6) . . ?
Se2 K3 Se1 90.53(12) . 2_645 ?
Se2 K3 Se4 100.63(12) . 2_655 ?
Se2 K3 Se4 81.84(10) . . ?
Se2 K3 Se5 86.89(11) . 1_554 ?
Se2 K3 K4 122.26(14) . 2_655 ?
Se2 K3 K5 58.17(10) . 2_755 ?
Se2 K3 K6 128.50(15) . 1_454 ?
Se2 K3 K7 52.32(9) . 1_554 ?
Se2 K3 K8 122.36(15) . 1_455 ?
Se4 K3 Hg1 83.69(10) 2_655 . ?
Se4 K3 Hg1 43.02(6) . . ?
Se4 K3 Se4 94.77(11) 2_655 . ?
Se4 K3 Se5 93.15(12) 2_655 1_554 ?
Se4 K3 Se5 167.25(15) . 1_554 ?
Se4 K3 K4 141.08(14) . 2_655 ?
Se4 K3 K4 53.79(10) 2_655 2_655 ?
Se4 K3 K5 121.63(14) . 2_755 ?
Se4 K3 K5 58.51(10) 2_655 2_755 ?
Se4 K3 K6 112.10(14) 2_655 1_454 ?
Se4 K3 K6 130.90(14) . 1_454 ?
Se4 K3 K7 116.80(14) . 1_554 ?
Se4 K3 K7 130.26(14) 2_655 1_554 ?
Se4 K3 K8 57.01(10) . 1_455 ?
Se4 K3 K8 119.53(14) 2_655 1_455 ?
Se5 K3 Hg1 128.46(12) 1_554 . ?
Se5 K3 K4 51.12(9) 1_554 2_655 ?
Se5 K3 K5 55.40(10) 1_554 2_755 ?
Se5 K3 K6 53.84(9) 1_554 1_454 ?
Se5 K3 K7 50.77(9) 1_554 1_554 ?
Se5 K3 K8 126.34(14) 1_554 1_455 ?
K5 K3 K4 65.02(12) 2_755 2_655 ?
K5 K3 K6 107.46(14) 2_755 1_454 ?
K5 K3 K7 72.06(12) 2_755 1_554 ?
K5 K3 K8 177.85(16) 2_755 1_455 ?
K6 K3 K4 60.49(11) 1_454 2_655 ?
K6 K3 K7 76.25(12) 1_454 1_554 ?
K7 K3 K4 101.87(13) 1_554 2_655 ?
K8 K3 K4 114.80(14) 1_455 2_655 ?
K8 K3 K6 73.93(12) 1_455 1_454 ?
K8 K3 K7 109.98(14) 1_455 1_554 ?
O2 K3 Hg1 142.6(4) 1_454 . ?
O2 K3 Se1 89.5(4) 1_454 2_645 ?
O2 K3 Se2 172.5(4) 1_454 . ?
O2 K3 Se4 105.6(4) 1_454 . ?
O2 K3 Se4 79.0(4) 1_454 2_655 ?
O2 K3 Se5 85.7(4) 1_454 1_554 ?
O2 K3 K4 51.5(4) 1_454 2_655 ?
O2 K3 K5 116.3(4) 1_454 2_755 ?
O2 K3 K6 46.3(4) 1_454 1_454 ?
O2 K3 K7 122.4(4) 1_454 1_554 ?
O2 K3 K8 63.3(4) 1_454 1_455 ?
Hg1 K4 K1 93.94(12) . . ?
Hg1 K4 K2 68.25(10) . . ?
Hg1 K4 K3 77.61(10) . 2_645 ?
Hg1 K4 K5 95.90(11) . 1_455 ?
Hg1 K4 K6 109.13(13) . 2_746 ?
Se1 K4 Hg1 92.56(11) . . ?
Se1 K4 Se4 101.05(13) . . ?
Se1 K4 Se6 100.93(12) . 2_746 ?
Se1 K4 K1 55.65(10) . . ?
Se1 K4 K2 54.83(10) . . ?
Se1 K4 K3 149.88(15) . 2_645 ?
Se1 K4 K5 100.33(12) . 1_455 ?
Se1 K4 K6 151.05(15) . 2_746 ?
Se3 K4 Hg1 42.96(6) . . ?
Se3 K4 Se1 86.54(12) . . ?
Se3 K4 Se4 85.53(11) . . ?
Se3 K4 Se6 85.29(10) . 2_746 ?
Se3 K4 K1 56.04(10) . . ?
Se3 K4 K2 98.98(12) . . ?
Se3 K4 K3 103.88(13) . 2_645 ?
Se3 K4 K5 138.79(14) . 1_455 ?
Se3 K4 K6 96.30(13) . 2_746 ?
Se4 K4 Hg1 42.70(6) . . ?
Se4 K4 Se6 155.58(15) . 2_746 ?
Se4 K4 K1 133.10(15) . . ?
Se4 K4 K2 49.52(9) . . ?
Se4 K4 K3 52.87(9) . 2_645 ?
Se4 K4 K5 53.26(9) . 1_455 ?
Se4 K4 K6 107.89(14) . 2_746 ?
Se5 K4 Hg1 131.74(14) 2_646 . ?
Se5 K4 Se1 123.95(14) 2_646 . ?
Se5 K4 Se3 148.37(16) 2_646 . ?
Se5 K4 Se4 95.36(12) 2_646 . ?
Se5 K4 Se6 81.01(11) 2_646 2_746 ?
Se5 K4 K1 131.52(15) 2_646 . ?
Se5 K4 K2 105.58(13) 2_646 . ?
Se5 K4 K3 54.78(10) 2_646 2_645 ?
Se5 K4 K5 51.33(9) 2_646 1_455 ?
Se5 K4 K6 53.28(9) 2_646 2_746 ?
Se6 K4 Hg1 125.66(12) 2_746 . ?
Se6 K4 K1 55.63(10) 2_746 . ?
Se6 K4 K2 154.68(15) 2_746 . ?
Se6 K4 K3 107.96(13) 2_746 2_645 ?
Se6 K4 K5 131.76(13) 2_746 1_455 ?
Se6 K4 K6 50.93(9) 2_746 2_746 ?
K1 K4 K2 106.34(14) . . ?
K1 K4 K3 152.02(15) . 2_645 ?
K1 K4 K5 154.45(15) . 1_455 ?
K1 K4 K6 102.58(13) . 2_746 ?
K2 K4 K5 56.54(10) . 1_455 ?
K3 K4 K2 95.31(12) 2_645 . ?
K3 K4 K5 53.50(10) 2_645 1_455 ?
K6 K4 K2 151.06(15) 2_746 . ?
K6 K4 K3 57.04(11) 2_746 2_645 ?
K6 K4 K5 96.36(12) 2_746 1_455 ?
O2 K4 Hg1 65.5(3) 2_746 . ?
O2 K4 Se1 153.6(3) 2_746 . ?
O2 K4 Se3 67.5(3) 2_746 . ?
O2 K4 Se4 73.2(3) 2_746 . ?
O2 K4 Se5 82.4(3) 2_746 2_646 ?
O2 K4 Se6 82.4(3) 2_746 2_746 ?
O2 K4 K1 109.0(3) 2_746 . ?
O2 K4 K2 122.4(3) 2_746 . ?
O2 K4 K3 43.1(3) 2_746 2_645 ?
O2 K4 K5 96.5(3) 2_746 1_455 ?
O2 K4 K6 43.9(3) 2_746 2_746 ?
Hg2 K5 K1 82.21(11) 2_746 . ?
Hg2 K5 K2 116.48(14) 2_746 1_655 ?
Hg2 K5 K3 98.97(12) 2_746 2_745 ?
Hg2 K5 K4 81.84(10) 2_746 1_655 ?
Hg2 K5 K6 70.92(10) 2_746 2_746 ?
Se2 K5 Hg2 98.02(12) 2_745 2_746 ?
Se2 K5 Se4 96.87(11) 2_745 1_655 ?
Se2 K5 K1 144.76(13) 2_745 . ?
Se2 K5 K2 143.58(14) 2_745 1_655 ?
Se2 K5 K3 55.78(10) 2_745 2_745 ?
Se2 K5 K4 116.43(12) 2_745 1_655 ?
Se2 K5 K6 53.73(9) 2_745 2_746 ?
Se3 K5 Hg2 131.81(13) . 2_746 ?
Se3 K5 Se2 109.42(13) . 2_745 ?
Se3 K5 Se4 82.71(11) . 1_655 ?
Se3 K5 Se5 163.25(17) . 2_746 ?
Se3 K5 Se6 90.65(11) . 2_746 ?
Se3 K5 K1 52.63(9) . . ?
Se3 K5 K2 55.95(10) . 1_655 ?
Se3 K5 K3 129.20(15) . 2_745 ?
Se3 K5 K4 116.95(13) . 1_655 ?
Se3 K5 K6 94.18(11) . 2_746 ?
Se4 K5 Hg2 133.26(13) 1_655 2_746 ?
Se4 K5 K1 108.58(14) 1_655 . ?
Se4 K5 K2 51.29(9) 1_655 1_655 ?
Se4 K5 K3 55.92(10) 1_655 2_745 ?
Se4 K5 K4 51.98(8) 1_655 1_655 ?
Se4 K5 K6 147.67(15) 1_655 2_746 ?
Se5 K5 Hg2 43.80(6) 2_746 2_746 ?
Se5 K5 Se2 87.17(11) 2_746 2_745 ?
Se5 K5 Se4 93.33(11) 2_746 1_655 ?
Se5 K5 Se6 87.81(11) 2_746 2_746 ?
Se5 K5 K1 114.43(13) 2_746 . ?
Se5 K5 K2 109.18(13) 2_746 1_655 ?
Se5 K5 K3 58.26(10) 2_746 2_745 ?
Se5 K5 K4 50.23(9) 2_746 1_655 ?
Se5 K5 K6 97.70(12) 2_746 2_746 ?
Se6 K5 Hg2 44.05(6) 2_746 2_746 ?
Se6 K5 Se2 102.49(12) 2_746 2_745 ?
Se6 K5 Se4 160.64(16) 2_746 1_655 ?
Se6 K5 K1 54.06(9) 2_746 . ?
Se6 K5 K2 110.23(14) 2_746 1_655 ?
Se6 K5 K3 137.75(15) 2_746 2_745 ?
Se6 K5 K4 117.32(13) 2_746 1_655 ?
Se6 K5 K6 50.66(9) 2_746 2_746 ?
K1 K5 K4 98.56(12) . 1_655 ?
K1 K5 K6 94.31(12) . 2_746 ?
K2 K5 K1 57.49(11) 1_655 . ?
K2 K5 K4 61.38(10) 1_655 1_655 ?
K2 K5 K6 146.95(14) 1_655 2_746 ?
K3 K5 K1 159.34(15) 2_745 . ?
K3 K5 K2 104.77(13) 2_745 1_655 ?
K3 K5 K4 61.48(11) 2_745 1_655 ?
K3 K5 K6 105.62(14) 2_745 2_746 ?
K6 K5 K4 147.91(14) 2_746 1_655 ?
O1 K5 Hg2 71.0(3) . 2_746 ?
O1 K5 Se2 166.7(3) . 2_745 ?
O1 K5 Se3 83.8(3) . . ?
O1 K5 Se4 86.1(3) . 1_655 ?
O1 K5 Se5 79.7(3) . 2_746 ?
O1 K5 Se6 75.1(3) . 2_746 ?
O1 K5 K1 43.5(3) . . ?
O1 K5 K2 45.7(3) . 1_655 ?
O1 K5 K3 117.3(3) . 2_745 ?
O1 K5 K4 55.8(3) . 1_655 ?
O1 K5 K6 125.8(3) . 2_746 ?
Hg2 K6 K1 79.76(10) 2_746 . ?
Hg2 K6 K1 55.36(9) 2_746 2_746 ?
Hg2 K6 K3 91.12(12) 2_746 1_656 ?
Hg2 K6 K4 135.76(13) 2_746 2_756 ?
Hg2 K6 K5 154.50(14) 2_746 2_756 ?
Se1 K6 Hg2 44.15(6) 2_746 2_746 ?
Se1 K6 Se2 87.08(11) 2_746 1_556 ?
Se1 K6 K1 123.71(13) 2_746 . ?
Se1 K6 K1 51.32(9) 2_746 2_746 ?
Se1 K6 K3 54.63(10) 2_746 1_656 ?
Se1 K6 K4 116.33(13) 2_746 2_756 ?
Se1 K6 K5 136.98(14) 2_746 2_756 ?
Se2 K6 Hg2 109.69(12) 1_556 2_746 ?
Se2 K6 K1 123.16(12) 1_556 . ?
Se2 K6 K1 54.48(9) 1_556 2_746 ?
Se2 K6 K3 94.44(12) 1_556 1_656 ?
Se2 K6 K4 107.31(13) 1_556 2_756 ?
Se2 K6 K5 52.98(9) 1_556 2_756 ?
Se5 K6 Hg2 83.58(10) 1_655 2_746 ?
Se5 K6 Se1 84.20(10) 1_655 2_746 ?
Se5 K6 Se2 149.53(14) 1_655 1_556 ?
Se5 K6 K1 85.46(11) 1_655 . ?
Se5 K6 K1 133.11(14) 1_655 2_746 ?
Se5 K6 K3 57.03(10) 1_655 1_656 ?
Se5 K6 K4 52.52(9) 1_655 2_756 ?
Se5 K6 K5 121.01(14) 1_655 2_756 ?
Se6 K6 Hg2 131.38(14) . 2_746 ?
Se6 K6 Hg2 44.67(7) 2_746 2_746 ?
Se6 K6 Se1 169.46(15) . 2_746 ?
Se6 K6 Se1 81.96(11) 2_746 2_746 ?
Se6 K6 Se2 94.36(12) 2_746 1_556 ?
Se6 K6 Se2 103.22(12) . 1_556 ?
Se6 K6 Se5 85.73(11) . 1_655 ?
Se6 K6 Se5 113.13(13) 2_746 1_655 ?
Se6 K6 Se6 99.23(11) 2_746 . ?
Se6 K6 K1 52.64(9) 2_746 . ?
Se6 K6 K1 137.23(14) . 2_746 ?
Se6 K6 K1 52.15(9) . . ?
Se6 K6 K1 53.97(9) 2_746 2_746 ?
Se6 K6 K3 135.05(15) 2_746 1_656 ?
Se6 K6 K3 121.26(15) . 1_656 ?
Se6 K6 K4 151.72(15) 2_746 2_756 ?
Se6 K6 K4 58.80(10) . 2_756 ?
Se6 K6 K5 112.84(13) 2_746 2_756 ?
Se6 K6 K5 52.17(9) . 2_756 ?
K1 K6 K1 105.81(12) 2_746 . ?
K1 K6 K5 103.63(13) 2_746 2_756 ?
K3 K6 K1 142.27(14) 1_656 . ?
K3 K6 K1 98.34(13) 1_656 2_746 ?
K3 K6 K4 62.47(11) 1_656 2_756 ?
K3 K6 K5 107.53(13) 1_656 2_756 ?
K4 K6 K1 99.50(13) 2_756 . ?
K4 K6 K1 154.32(14) 2_756 2_746 ?
K4 K6 K5 69.56(11) 2_756 2_756 ?
K5 K6 K1 94.59(12) 2_756 . ?
O2 K6 Hg2 131.5(4) . 2_746 ?
O2 K6 Se1 87.5(4) . 2_746 ?
O2 K6 Se2 62.1(4) . 1_556 ?
O2 K6 Se5 88.3(4) . 1_655 ?
O2 K6 Se6 154.8(4) . 2_746 ?
O2 K6 Se6 95.3(4) . . ?
O2 K6 K1 147.2(4) . . ?
O2 K6 K1 101.9(4) . 2_746 ?
O2 K6 K3 46.4(3) . 1_656 ?
O2 K6 K4 52.7(4) . 2_756 ?
O2 K6 K5 61.6(4) . 2_756 ?
Hg2 K7 Hg2 110.53(11) 2_646 . ?
Hg2 K7 K1 120.76(14) 2_646 2_746 ?
Hg2 K7 K3 88.82(11) . 1_556 ?
Hg2 K7 K3 87.67(10) 2_646 1_556 ?
Hg2 K7 K4 66.91(9) . . ?
Hg2 K7 K4 80.94(10) 2_646 . ?
Hg2 K7 K6 173.45(14) 2_646 . ?
Hg2 K7 K6 66.24(9) . . ?
Se1 K7 Hg2 43.86(6) 2_646 2_646 ?
Se1 K7 Hg2 126.92(12) 2_646 . ?
Se1 K7 K1 101.36(13) 2_646 2_746 ?
Se1 K7 K3 53.16(9) 2_646 1_556 ?
Se1 K7 K4 124.71(13) 2_646 . ?
Se1 K7 K6 142.68(14) 2_646 . ?
Se2 K7 Hg2 133.95(14) 1_556 2_646 ?
Se2 K7 Hg2 94.47(11) 1_556 . ?
Se2 K7 Se1 90.15(11) 1_556 2_646 ?
Se2 K7 Se6 93.97(11) 1_556 2_746 ?
Se2 K7 K1 60.52(11) 1_556 2_746 ?
Se2 K7 K3 53.77(9) 1_556 1_556 ?
Se2 K7 K4 145.11(14) 1_556 . ?
Se2 K7 K6 52.60(9) 1_556 . ?
Se5 K7 Hg2 83.89(10) . 2_646 ?
Se5 K7 Hg2 111.84(12) 2_646 . ?
Se5 K7 Hg2 41.30(6) . . ?
Se5 K7 Hg2 43.57(6) 2_646 2_646 ?
Se5 K7 Se1 80.05(10) 2_646 2_646 ?
Se5 K7 Se1 85.80(11) . 2_646 ?
Se5 K7 Se2 152.70(16) 2_646 1_556 ?
Se5 K7 Se2 91.62(12) . 1_556 ?
Se5 K7 Se5 112.77(12) . 2_646 ?
Se5 K7 Se6 83.48(11) 2_646 2_746 ?
Se5 K7 Se6 122.30(14) . 2_746 ?
Se5 K7 K1 96.28(13) 2_646 2_746 ?
Se5 K7 K1 150.91(16) . 2_746 ?
Se5 K7 K3 130.68(14) 2_646 1_556 ?
Se5 K7 K3 55.70(10) . 1_556 ?
Se5 K7 K4 50.23(9) 2_646 . ?
Se5 K7 K4 92.17(12) . . ?
Se5 K7 K6 96.24(12) . . ?
Se5 K7 K6 131.35(13) 2_646 . ?
Se6 K7 Hg2 81.00(10) 2_746 . ?
Se6 K7 Hg2 126.85(13) 2_746 2_646 ?
Se6 K7 Se1 151.39(15) 2_746 2_646 ?
Se6 K7 K1 57.36(10) 2_746 2_746 ?
Se6 K7 K3 145.43(14) 2_746 1_556 ?
Se6 K7 K4 55.39(9) 2_746 . ?
Se6 K7 K6 47.88(8) 2_746 . ?
K1 K7 Hg2 126.55(13) 2_746 . ?
K1 K7 K3 106.44(14) 2_746 1_556 ?
K1 K7 K4 105.99(14) 2_746 . ?
K1 K7 K6 61.14(11) 2_746 . ?
K3 K7 K4 147.02(15) 1_556 . ?
K3 K7 K6 97.82(12) 1_556 . ?
K4 K7 K6 92.51(12) . . ?
O1 K7 Hg2 174.6(3) 2_746 . ?
O1 K7 Hg2 74.3(3) 2_746 2_646 ?
O1 K7 Se1 58.3(3) 2_746 2_646 ?
O1 K7 Se2 83.5(3) 2_746 1_556 ?
O1 K7 Se5 69.6(3) 2_746 2_646 ?
O1 K7 Se5 143.6(3) 2_746 . ?
O1 K7 Se6 94.1(3) 2_746 2_746 ?
O1 K7 K1 48.1(3) 2_746 2_746 ?
O1 K7 K3 94.0(3) 2_746 1_556 ?
O1 K7 K4 112.2(3) 2_746 . ?
O1 K7 K6 108.7(3) 2_746 . ?
Hg1 K8 Hg1 116.58(12) . 2_745 ?
Hg1 K8 K1 90.32(11) . 2_745 ?
Hg1 K8 K1 88.73(12) 2_745 2_745 ?
Hg1 K8 K2 173.24(14) . 2_745 ?
Hg1 K8 K2 64.05(9) 2_745 2_745 ?
Hg1 K8 K3 123.41(13) 2_745 1_655 ?
Hg1 K8 K3 118.62(15) . 1_655 ?
Hg1 K8 K5 71.28(10) 2_745 . ?
Hg1 K8 K5 84.50(10) . . ?
Hg1 K8 K6 137.95(13) 2_745 1_554 ?
Hg1 K8 K6 89.18(10) . 1_554 ?
Se1 K8 Hg1 91.92(11) 2_745 2_745 ?
Se1 K8 Hg1 134.27(14) 2_745 . ?
Se1 K8 Se2 90.76(12) 2_745 . ?
Se1 K8 Se3 86.34(12) 2_745 2_745 ?
Se1 K8 Se4 91.43(11) 2_745 1_655 ?
Se1 K8 K1 53.29(9) 2_745 2_745 ?
Se1 K8 K2 51.29(9) 2_745 2_745 ?
Se1 K8 K3 56.87(10) 2_745 1_655 ?
Se1 K8 K5 140.51(13) 2_745 . ?
Se1 K8 K6 49.43(9) 2_745 1_554 ?
Se2 K8 Hg1 131.90(13) . 2_745 ?
Se2 K8 Hg1 43.52(6) . . ?
Se2 K8 Se4 146.87(16) . 1_655 ?
Se2 K8 K1 56.01(9) . 2_745 ?
Se2 K8 K2 141.66(14) . 2_745 ?
Se2 K8 K3 97.55(13) . 1_655 ?
Se2 K8 K5 127.30(13) . . ?
Se2 K8 K6 49.39(8) . 1_554 ?
Se3 K8 Hg1 111.74(13) . 2_745 ?
Se3 K8 Hg1 92.15(10) 2_745 . ?
Se3 K8 Hg1 43.20(6) . . ?
Se3 K8 Hg1 42.06(7) 2_745 2_745 ?
Se3 K8 Se1 154.32(17) . 2_745 ?
Se3 K8 Se2 80.96(11) . . ?
Se3 K8 Se2 90.30(11) 2_745 . ?
Se3 K8 Se3 117.76(13) . 2_745 ?
Se3 K8 Se4 122.83(15) 2_745 1_655 ?
Se3 K8 Se4 82.90(11) . 1_655 ?
Se3 K8 K1 53.04(9) 2_745 2_745 ?
Se3 K8 K1 133.45(14) . 2_745 ?
Se3 K8 K2 130.04(13) . 2_745 ?
Se3 K8 K2 92.14(12) 2_745 2_745 ?
Se3 K8 K3 142.28(15) 2_745 1_655 ?
Se3 K8 K3 99.93(14) . 1_655 ?
Se3 K8 K5 47.93(9) . . ?
Se3 K8 K5 101.73(13) 2_745 . ?
Se3 K8 K6 109.66(13) . 1_554 ?
Se3 K8 K6 109.71(12) 2_745 1_554 ?
Se4 K8 Hg1 126.01(13) 1_655 . ?
Se4 K8 Hg1 81.06(10) 1_655 2_745 ?
Se4 K8 K1 143.04(14) 1_655 2_745 ?
Se4 K8 K2 47.26(8) 1_655 2_745 ?
Se4 K8 K3 57.17(10) 1_655 1_655 ?
Se4 K8 K5 51.59(8) 1_655 . ?
Se4 K8 K6 111.31(12) 1_655 1_554 ?
K1 K8 K2 96.43(12) 2_745 2_745 ?
K1 K8 K5 154.12(15) 2_745 . ?
K1 K8 K6 56.68(10) 2_745 1_554 ?
K2 K8 K6 94.28(11) 2_745 1_554 ?
K3 K8 K1 102.30(14) 1_655 2_745 ?
K3 K8 K2 59.65(10) 1_655 2_745 ?
K3 K8 K5 102.42(13) 1_655 . ?
K3 K8 K6 54.16(10) 1_655 1_554 ?
K5 K8 K2 89.52(11) . 2_745 ?
K5 K8 K6 148.13(14) . 1_554 ?
K1 O1 K2 85.8(5) . 1_655 ?
K1 O1 K5 85.0(4) . . ?
K1 O1 K7 75.0(4) . 2_756 ?
K2 O1 K5 81.5(4) 1_655 . ?
K2 O1 K7 95.7(5) 1_655 2_756 ?
K7 O1 K5 159.9(5) 2_756 . ?
K3 O2 K4 85.3(4) 1_656 2_756 ?
K6 O2 K3 87.3(5) . 1_656 ?
K6 O2 K4 83.4(5) . 2_756 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.851(2)
2 0.149(2)

_vrf_PLAT306_Compound1           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: Solvent water. H atom assignment not feasible. 
;
_vrf_DIFMN02_Compound1           
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: Unresolved second twin domain (< 3%) and inversion twin (15%)
;
_vrf_DIFMN03_Compound1           
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: Mercury
;
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1430782'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Hg K4 O Te3'
_chemical_formula_sum            'Hg K4 O Te3'
_chemical_formula_weight         755.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.0201(4)
_cell_length_b                   10.1697(4)
_cell_length_c                   14.0216(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1286.23(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.876
_exptl_absorpt_correction_T_max  0.6320
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25063
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   .
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3363
_reflns_number_total             3449
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       0.00153(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.997(5) 0.003(5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.78292(3) 0.33607(3) 0.24032(2) 0.01814(8) Uani 1 1 d . . . . .
Te1 Te 0.84162(5) 0.34945(5) 0.04611(3) 0.01798(11) Uani 1 1 d . . . . .
Te2 Te 1.01697(6) 0.40082(5) 0.35393(4) 0.01961(11) Uani 1 1 d . . . . .
Te3 Te 0.50812(5) 0.25137(5) 0.29890(3) 0.01791(11) Uani 1 1 d . . . . .
O1 O 0.1732(7) 0.5256(7) 0.0852(4) 0.0312(14) Uani 1 1 d . . . . .
K1 K 0.15591(19) 0.20468(18) 0.17244(12) 0.0222(3) Uani 1 1 d . . . . .
K2 K 0.2289(2) 0.19238(18) 0.49474(12) 0.0230(3) Uani 1 1 d . . . . .
K3 K 0.63559(18) 0.05076(17) 0.11288(12) 0.0206(3) Uani 1 1 d . . . . .
K4 K 0.46777(19) 0.43878(17) 0.08212(12) 0.0204(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
Hg1 Te1 2.7775(6) . ?
Hg1 Te2 2.7256(6) . ?
Hg1 Te3 2.7497(6) . ?
Hg1 K1 3.7430(18) 1_655 ?
Hg1 K1 3.9817(19) 4_655 ?
Hg1 K2 3.7578(17) 3_556 ?
Hg1 K3 3.6576(17) . ?
Hg1 K4 3.7539(17) . ?
Te1 K1 3.6527(18) 1_655 ?
Te1 K1 3.5354(17) 3 ?
Te1 K2 3.5910(19) 4_655 ?
Te1 K3 3.6098(18) 3 ?
Te1 K3 3.6820(18) . ?
Te1 K4 3.6221(18) 3 ?
Te1 K4 3.5287(18) . ?
Te2 K1 3.4678(18) 1_655 ?
Te2 K1 3.4810(19) 4_655 ?
Te2 K2 3.4860(18) 3_556 ?
Te2 K2 3.4707(18) 1_655 ?
Te2 K3 3.5161(18) 4_755 ?
Te2 K4 3.5941(17) 2_665 ?
Te3 K1 3.6692(18) . ?
Te3 K2 3.5587(17) 3_556 ?
Te3 K2 3.7740(17) . ?
Te3 K3 3.5327(18) 4_655 ?
Te3 K3 3.5055(17) . ?
Te3 K4 3.6061(17) . ?
Te3 K4 3.5967(18) 4_645 ?
O1 K2 3.258(7) 2_564 ?
O1 K3 2.904(6) 3_455 ?
O1 K4 2.800(7) . ?
K1 Hg1 3.9817(19) 4_645 ?
K1 Hg1 3.7430(18) 1_455 ?
K1 Te1 3.6527(18) 1_455 ?
K1 Te1 3.5354(17) 3_455 ?
K1 Te2 3.4810(19) 4_645 ?
K1 Te2 3.4678(18) 1_455 ?
K1 K2 4.569(2) . ?
K1 K3 4.714(2) 3_455 ?
K1 K3 4.676(2) . ?
K1 K4 3.897(2) . ?
K1 K4 4.213(2) 3_455 ?
K2 Hg1 3.7578(17) 3_456 ?
K2 Te1 3.5910(19) 4_645 ?
K2 Te2 3.4860(18) 3_456 ?
K2 Te2 3.4707(18) 1_455 ?
K2 Te3 3.5588(17) 3_456 ?
K2 O1 3.258(7) 2_565 ?
K2 K3 4.435(2) 2 ?
K2 K3 4.130(2) 4_655 ?
K2 K4 3.911(2) 4_645 ?
K2 K4 4.326(2) 2_565 ?
K3 Te1 3.6099(18) 3_455 ?
K3 Te2 3.5161(18) 4_745 ?
K3 Te3 3.5327(18) 4_645 ?
K3 O1 2.904(6) 3 ?
K3 K2 4.130(2) 4_645 ?
K3 K2 4.435(2) 2_554 ?
K3 K4 4.248(2) . ?
K3 K4 4.058(2) 3 ?
K3 K4 4.523(2) 4_645 ?
K4 Te1 3.6221(18) 3_455 ?
K4 Te2 3.5941(17) 2_664 ?
K4 Te3 3.5967(18) 4_655 ?
K4 K1 4.213(2) 3 ?
K4 K2 3.912(2) 4_655 ?
K4 K3 4.058(2) 3_455 ?

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
Te1 Hg1 K1 103.22(3) . 4_655 ?
Te1 Hg1 K1 66.22(3) . 1_655 ?
Te1 Hg1 K2 176.13(3) . 3_556 ?
Te1 Hg1 K3 68.23(3) . . ?
Te1 Hg1 K4 63.35(3) . . ?
Te2 Hg1 Te1 114.427(18) . . ?
Te2 Hg1 Te3 126.824(18) . . ?
Te2 Hg1 K1 62.53(3) . 1_655 ?
Te2 Hg1 K1 59.04(3) . 4_655 ?
Te2 Hg1 K2 62.69(3) . 3_556 ?
Te2 Hg1 K3 139.35(3) . . ?
Te2 Hg1 K4 149.85(3) . . ?
Te3 Hg1 Te1 118.692(17) . . ?
Te3 Hg1 K1 109.15(3) . 4_655 ?
Te3 Hg1 K1 140.75(3) . 1_655 ?
Te3 Hg1 K2 64.13(3) . 3_556 ?
Te3 Hg1 K3 64.53(3) . . ?
Te3 Hg1 K4 65.23(3) . . ?
K1 Hg1 K1 106.84(3) 1_655 4_655 ?
K1 Hg1 K2 109.90(4) 1_655 3_556 ?
K1 Hg1 K4 129.03(4) 1_655 . ?
K2 Hg1 K1 77.69(4) 3_556 4_655 ?
K3 Hg1 K1 85.36(4) . 1_655 ?
K3 Hg1 K1 161.32(4) . 4_655 ?
K3 Hg1 K2 112.01(4) . 3_556 ?
K3 Hg1 K4 69.94(4) . . ?
K4 Hg1 K1 91.40(4) . 4_655 ?
K4 Hg1 K2 120.49(4) . 3_556 ?
Hg1 Te1 K1 69.68(3) . 1_655 ?
Hg1 Te1 K1 138.75(3) . 3 ?
Hg1 Te1 K2 99.80(3) . 4_655 ?
Hg1 Te1 K3 67.30(3) . . ?
Hg1 Te1 K3 139.40(3) . 3 ?
Hg1 Te1 K4 71.95(3) . . ?
Hg1 Te1 K4 120.46(3) . 3 ?
K1 Te1 K1 136.49(3) 3 1_655 ?
K1 Te1 K2 85.93(4) 3 4_655 ?
K1 Te1 K3 81.53(4) 3 . ?
K1 Te1 K3 81.75(4) 3 3 ?
K1 Te1 K3 86.32(4) 1_655 . ?
K1 Te1 K4 65.96(4) 3 3 ?
K2 Te1 K1 127.32(4) 4_655 1_655 ?
K2 Te1 K3 76.03(4) 4_655 3 ?
K2 Te1 K3 138.80(4) 4_655 . ?
K2 Te1 K4 139.68(4) 4_655 3 ?
K3 Te1 K1 80.95(4) 3 1_655 ?
K3 Te1 K3 139.44(3) 3 . ?
K3 Te1 K4 71.95(4) 3 3 ?
K4 Te1 K1 70.77(4) 3 1_655 ?
K4 Te1 K1 73.22(4) . 3 ?
K4 Te1 K1 140.90(4) . 1_655 ?
K4 Te1 K2 66.64(4) . 4_655 ?
K4 Te1 K3 135.89(4) . 3 ?
K4 Te1 K3 67.49(4) 3 . ?
K4 Te1 K3 72.16(4) . . ?
K4 Te1 K4 125.42(4) . 3 ?
Hg1 Te2 K1 78.78(3) . 4_655 ?
Hg1 Te2 K1 73.26(3) . 1_655 ?
Hg1 Te2 K2 127.70(4) . 1_655 ?
Hg1 Te2 K2 73.30(3) . 3_556 ?
Hg1 Te2 K3 150.76(3) . 4_755 ?
Hg1 Te2 K4 131.27(3) . 2_665 ?
K1 Te2 K1 126.48(3) 1_655 4_655 ?
K1 Te2 K2 88.40(4) 4_655 3_556 ?
K1 Te2 K2 82.37(4) 1_655 1_655 ?
K1 Te2 K2 124.03(4) 1_655 3_556 ?
K1 Te2 K3 91.63(4) 4_655 4_755 ?
K1 Te2 K3 91.40(4) 1_655 4_755 ?
K1 Te2 K4 73.07(4) 4_655 2_665 ?
K1 Te2 K4 154.23(4) 1_655 2_665 ?
K2 Te2 K1 148.14(4) 1_655 4_655 ?
K2 Te2 K2 84.159(17) 1_655 3_556 ?
K2 Te2 K3 72.46(4) 1_655 4_755 ?
K2 Te2 K3 134.57(4) 3_556 4_755 ?
K2 Te2 K4 67.05(4) 3_556 2_665 ?
K2 Te2 K4 75.50(4) 1_655 2_665 ?
K3 Te2 K4 69.59(4) 4_755 2_665 ?
Hg1 Te3 K1 132.59(3) . . ?
Hg1 Te3 K2 150.31(3) . . ?
Hg1 Te3 K2 71.82(3) . 3_556 ?
Hg1 Te3 K3 99.52(3) . 4_655 ?
Hg1 Te3 K3 70.39(3) . . ?
Hg1 Te3 K4 70.95(3) . . ?
Hg1 Te3 K4 111.16(3) . 4_645 ?
K1 Te3 K2 75.72(4) . . ?
K2 Te3 K1 153.93(4) 3_556 . ?
K2 Te3 K2 78.897(16) 3_556 . ?
K2 Te3 K4 131.06(4) 3_556 . ?
K2 Te3 K4 74.40(4) 3_556 4_645 ?
K3 Te3 K1 87.88(4) 4_655 . ?
K3 Te3 K1 81.32(4) . . ?
K3 Te3 K2 120.99(4) . 3_556 ?
K3 Te3 K2 68.74(4) 4_655 . ?
K3 Te3 K2 131.90(4) . . ?
K3 Te3 K2 77.42(4) 4_655 3_556 ?
K3 Te3 K3 151.95(4) . 4_655 ?
K3 Te3 K4 73.35(4) . . ?
K3 Te3 K4 78.62(4) 4_655 . ?
K3 Te3 K4 128.43(4) 4_655 4_645 ?
K3 Te3 K4 79.10(4) . 4_645 ?
K4 Te3 K1 64.76(4) . . ?
K4 Te3 K1 99.33(4) 4_645 . ?
K4 Te3 K2 129.05(4) . . ?
K4 Te3 K2 64.05(4) 4_645 . ?
K4 Te3 K4 149.79(4) 4_645 . ?
K3 O1 K2 83.96(17) 3_455 2_564 ?
K4 O1 K2 90.83(18) . 2_564 ?
K4 O1 K3 90.69(18) . 3_455 ?
Hg1 K1 Hg1 112.49(4) 1_455 4_645 ?
Hg1 K1 K2 83.56(4) 1_455 . ?
Hg1 K1 K2 69.53(4) 4_645 . ?
Hg1 K1 K3 89.57(4) 1_455 3_455 ?
Hg1 K1 K3 139.71(5) 4_645 3_455 ?
Hg1 K1 K3 175.23(5) 1_455 . ?
Hg1 K1 K3 67.14(3) 4_645 . ?
Hg1 K1 K4 88.68(4) 1_455 3_455 ?
Hg1 K1 K4 120.89(6) 1_455 . ?
Hg1 K1 K4 89.43(4) 4_645 3_455 ?
Te1 K1 Hg1 134.58(5) 3_455 1_455 ?
Te1 K1 Hg1 44.10(2) 1_455 1_455 ?
Te1 K1 Hg1 129.50(5) 1_455 4_645 ?
Te1 K1 Hg1 93.10(4) 3_455 4_645 ?
Te1 K1 Te1 90.58(4) 3_455 1_455 ?
Te1 K1 Te3 148.67(6) 1_455 . ?
Te1 K1 Te3 91.65(4) 3_455 . ?
Te1 K1 K2 141.70(5) 3_455 . ?
Te1 K1 K2 127.06(5) 1_455 . ?
Te1 K1 K3 140.03(5) 1_455 . ?
Te1 K1 K3 50.58(3) 3_455 3_455 ?
Te1 K1 K3 49.81(3) 3_455 . ?
Te1 K1 K3 49.13(3) 1_455 3_455 ?
Te1 K1 K4 99.00(5) 1_455 . ?
Te1 K1 K4 53.32(3) 3_455 3_455 ?
Te1 K1 K4 58.09(4) 3_455 . ?
Te1 K1 K4 54.27(3) 1_455 3_455 ?
Te2 K1 Hg1 44.21(2) 1_455 1_455 ?
Te2 K1 Hg1 111.48(5) 1_455 4_645 ?
Te2 K1 Hg1 86.63(4) 4_645 1_455 ?
Te2 K1 Hg1 42.18(2) 4_645 4_645 ?
Te2 K1 Te1 87.63(4) 4_645 1_455 ?
Te2 K1 Te1 153.75(6) 1_455 3_455 ?
Te2 K1 Te1 88.97(4) 4_645 3_455 ?
Te2 K1 Te1 81.00(4) 1_455 1_455 ?
Te2 K1 Te2 115.26(5) 1_455 4_645 ?
Te2 K1 Te3 83.33(4) 1_455 . ?
Te2 K1 Te3 123.65(5) 4_645 . ?
Te2 K1 K2 98.36(5) 4_645 . ?
Te2 K1 K2 48.85(3) 1_455 . ?
Te2 K1 K3 111.15(5) 4_645 3_455 ?
Te2 K1 K3 107.77(5) 1_455 3_455 ?
Te2 K1 K3 131.14(5) 1_455 . ?
Te2 K1 K3 95.64(5) 4_645 . ?
Te2 K1 K4 132.48(5) 1_455 3_455 ?
Te2 K1 K4 54.70(3) 4_645 3_455 ?
Te2 K1 K4 146.22(6) 4_645 . ?
Te2 K1 K4 98.51(5) 1_455 . ?
Te3 K1 Hg1 127.53(5) . 1_455 ?
Te3 K1 Hg1 81.57(4) . 4_645 ?
Te3 K1 K2 53.18(3) . . ?
Te3 K1 K3 112.06(5) . 3_455 ?
Te3 K1 K3 47.82(3) . . ?
Te3 K1 K4 143.42(5) . 3_455 ?
Te3 K1 K4 56.83(4) . . ?
K2 K1 K3 91.96(4) . . ?
K2 K1 K3 149.26(5) . 3_455 ?
K3 K1 K3 93.50(4) . 3_455 ?
K4 K1 Hg1 125.10(5) . 4_645 ?
K4 K1 K2 152.45(6) 3_455 . ?
K4 K1 K2 103.54(5) . . ?
K4 K1 K3 56.50(4) 3_455 3_455 ?
K4 K1 K3 55.25(4) . 3_455 ?
K4 K1 K3 58.57(4) . . ?
K4 K1 K3 96.05(4) 3_455 . ?
K4 K1 K4 103.12(4) . 3_455 ?
Hg1 K2 Te3 130.17(5) 3_456 . ?
Hg1 K2 K1 177.04(6) 3_456 . ?
Hg1 K2 K3 71.58(4) 3_456 2 ?
Hg1 K2 K3 113.00(5) 3_456 4_655 ?
Hg1 K2 K4 97.52(5) 3_456 4_645 ?
Hg1 K2 K4 80.79(4) 3_456 2_565 ?
Te1 K2 Hg1 96.08(4) 4_645 3_456 ?
Te1 K2 Te3 99.01(4) 4_645 . ?
Te1 K2 K1 80.98(4) 4_645 . ?
Te1 K2 K3 52.18(3) 4_645 2 ?
Te1 K2 K3 148.35(5) 4_645 4_655 ?
Te1 K2 K4 144.54(5) 4_645 2_565 ?
Te1 K2 K4 55.92(4) 4_645 4_645 ?
Te2 K2 Hg1 44.01(2) 3_456 3_456 ?
Te2 K2 Hg1 132.91(5) 1_455 3_456 ?
Te2 K2 Te1 88.00(4) 3_456 4_645 ?
Te2 K2 Te1 113.88(5) 1_455 4_645 ?
Te2 K2 Te2 157.35(6) 1_455 3_456 ?
Te2 K2 Te3 81.75(4) 1_455 . ?
Te2 K2 Te3 89.35(4) 3_456 . ?
Te2 K2 Te3 93.22(4) 1_455 3_456 ?
Te2 K2 Te3 88.05(4) 3_456 3_456 ?
Te2 K2 K1 48.79(3) 1_455 . ?
Te2 K2 K1 135.80(5) 3_456 . ?
Te2 K2 K3 98.32(5) 1_455 2 ?
Te2 K2 K3 100.00(5) 3_456 2 ?
Te2 K2 K3 54.28(3) 1_455 4_655 ?
Te2 K2 K3 103.99(5) 3_456 4_655 ?
Te2 K2 K4 129.14(5) 1_455 4_645 ?
Te2 K2 K4 111.65(5) 3_456 2_565 ?
Te2 K2 K4 57.79(4) 3_456 4_645 ?
Te2 K2 K4 53.54(3) 1_455 2_565 ?
Te3 K2 Hg1 44.04(2) 3_456 3_456 ?
Te3 K2 Te1 100.76(4) 3_456 4_645 ?
Te3 K2 Te3 159.96(6) 3_456 . ?
Te3 K2 K1 135.99(5) 3_456 . ?
Te3 K2 K1 51.10(3) . . ?
Te3 K2 K3 108.72(5) 3_456 4_655 ?
Te3 K2 K3 148.77(5) . 2 ?
Te3 K2 K3 52.87(3) . 4_655 ?
Te3 K2 K3 51.03(3) 3_456 2 ?
Te3 K2 K4 109.99(5) . 2_565 ?
Te3 K2 K4 53.20(3) 3_456 2_565 ?
Te3 K2 K4 136.17(6) 3_456 4_645 ?
Te3 K2 K4 55.77(4) . 4_645 ?
O1 K2 Hg1 69.38(11) 2_565 3_456 ?
O1 K2 Te1 164.82(12) 2_565 4_645 ?
O1 K2 Te2 78.49(12) 2_565 3_456 ?
O1 K2 Te2 80.38(12) 2_565 1_455 ?
O1 K2 Te3 87.85(12) 2_565 . ?
O1 K2 Te3 72.16(12) 2_565 3_456 ?
O1 K2 K1 113.58(12) 2_565 . ?
O1 K2 K3 44.36(11) 2_565 4_655 ?
O1 K2 K3 123.11(12) 2_565 2 ?
O1 K2 K4 40.32(12) 2_565 2_565 ?
O1 K2 K4 119.88(13) 2_565 4_645 ?
K3 K2 K1 69.94(4) 4_655 . ?
K3 K2 K1 106.13(5) 2 . ?
K3 K2 K3 147.99(6) 4_655 2 ?
K3 K2 K4 57.30(4) 4_655 2_565 ?
K4 K2 K1 101.38(5) 2_565 . ?
K4 K2 K1 81.16(5) 4_645 . ?
K4 K2 K3 105.91(5) 4_645 4_655 ?
K4 K2 K3 104.71(5) 4_645 2 ?
K4 K2 K3 94.22(5) 2_565 2 ?
K4 K2 K4 159.48(6) 4_645 2_565 ?
Hg1 K3 Te1 44.47(2) . . ?
Hg1 K3 K2 153.40(5) . 2_554 ?
Hg1 K3 K2 140.45(5) . 4_645 ?
Hg1 K3 K4 92.30(4) . 3 ?
Hg1 K3 K4 79.20(4) . 4_645 ?
Hg1 K3 K4 56.10(3) . . ?
Te1 K3 Hg1 110.22(5) 3_455 . ?
Te1 K3 Te1 88.96(4) 3_455 . ?
Te1 K3 K2 137.66(5) . 2_554 ?
Te1 K3 K2 119.06(5) . 4_645 ?
Te1 K3 K2 103.88(5) 3_455 4_645 ?
Te1 K3 K2 51.79(3) 3_455 2_554 ?
Te1 K3 K4 123.52(5) . 4_645 ?
Te1 K3 K4 96.83(5) 3_455 3 ?
Te1 K3 K4 55.55(4) . 3 ?
Te1 K3 K4 52.25(3) . . ?
Te1 K3 K4 120.22(5) 3_455 4_645 ?
Te1 K3 K4 54.16(3) 3_455 . ?
Te2 K3 Hg1 87.45(4) 4_745 . ?
Te2 K3 Te1 149.14(5) 4_745 3_455 ?
Te2 K3 Te1 86.65(4) 4_745 . ?
Te2 K3 Te3 84.66(4) 4_745 4_645 ?
Te2 K3 K2 53.26(3) 4_745 4_645 ?
Te2 K3 K2 117.93(5) 4_745 2_554 ?
Te2 K3 K4 56.11(3) 4_745 3 ?
Te2 K3 K4 87.10(4) 4_745 4_645 ?
Te2 K3 K4 137.21(5) 4_745 . ?
Te3 K3 Hg1 130.23(5) 4_645 . ?
Te3 K3 Hg1 45.08(2) . . ?
Te3 K3 Te1 100.89(4) 4_645 3_455 ?
Te3 K3 Te1 93.15(4) . 3_455 ?
Te3 K3 Te1 170.14(5) 4_645 . ?
Te3 K3 Te1 82.80(4) . . ?
Te3 K3 Te2 116.51(5) . 4_745 ?
Te3 K3 Te3 96.93(4) . 4_645 ?
Te3 K3 K2 58.40(4) 4_645 4_645 ?
Te3 K3 K2 111.05(5) . 2_554 ?
Te3 K3 K2 51.55(3) 4_645 2_554 ?
Te3 K3 K2 151.96(6) . 4_645 ?
Te3 K3 K4 121.97(5) 4_645 3 ?
Te3 K3 K4 136.75(6) . 3 ?
Te3 K3 K4 51.41(3) 4_645 4_645 ?
Te3 K3 K4 51.34(3) . 4_645 ?
Te3 K3 K4 134.85(5) 4_645 . ?
Te3 K3 K4 54.41(3) . . ?
O1 K3 Hg1 129.56(15) 3 . ?
O1 K3 Te1 85.31(15) 3 . ?
O1 K3 Te1 64.56(13) 3 3_455 ?
O1 K3 Te2 84.63(13) 3 4_745 ?
O1 K3 Te3 98.48(15) 3 4_645 ?
O1 K3 Te3 154.91(15) 3 . ?
O1 K3 K2 65.19(13) 3 2_554 ?
O1 K3 K2 51.68(14) 3 4_645 ?
O1 K3 K4 149.45(16) 3 4_645 ?
O1 K3 K4 101.12(15) 3 . ?
O1 K3 K4 43.63(13) 3 3 ?
K2 K3 K2 65.85(3) 4_645 2_554 ?
K2 K3 K4 100.62(5) 4_645 4_645 ?
K2 K3 K4 93.44(4) 2_554 4_645 ?
K2 K3 K4 152.63(5) 4_645 . ?
K4 K3 K2 102.46(5) . 2_554 ?
K4 K3 K2 108.08(5) 3 2_554 ?
K4 K3 K2 63.79(4) 3 4_645 ?
K4 K3 K4 142.75(5) 3 4_645 ?
K4 K3 K4 99.81(4) 3 . ?
K4 K3 K4 104.86(4) . 4_645 ?
Hg1 K4 K1 100.64(5) . . ?
Hg1 K4 K1 95.69(4) . 3 ?
Hg1 K4 K2 79.43(4) . 4_655 ?
Hg1 K4 K3 53.97(3) . . ?
Hg1 K4 K3 164.71(6) . 3_455 ?
Te1 K4 Hg1 107.82(4) 3_455 . ?
Te1 K4 Hg1 44.71(2) . . ?
Te1 K4 Te1 91.19(4) . 3_455 ?
Te1 K4 Te2 87.30(4) . 2_664 ?
Te1 K4 Te3 83.58(4) . . ?
Te1 K4 Te3 103.66(4) . 4_655 ?
Te1 K4 K1 53.46(3) . 3 ?
Te1 K4 K1 55.95(4) 3_455 . ?
Te1 K4 K1 54.95(3) 3_455 3 ?
Te1 K4 K1 125.39(6) . . ?
Te1 K4 K2 57.44(4) . 4_655 ?
Te1 K4 K2 128.06(5) 3_455 4_655 ?
Te1 K4 K3 55.59(3) . . ?
Te1 K4 K3 128.02(5) . 3_455 ?
Te1 K4 K3 56.96(4) 3_455 3_455 ?
Te1 K4 K3 53.89(3) 3_455 . ?
Te2 K4 Hg1 128.56(5) 2_664 . ?
Te2 K4 Te1 86.41(4) 2_664 3_455 ?
Te2 K4 Te3 90.54(4) 2_664 4_655 ?
Te2 K4 Te3 170.54(6) 2_664 . ?
Te2 K4 K1 52.23(3) 2_664 3 ?
Te2 K4 K1 126.46(5) 2_664 . ?
Te2 K4 K2 55.15(4) 2_664 4_655 ?
Te2 K4 K3 54.30(3) 2_664 3_455 ?
Te2 K4 K3 119.89(5) 2_664 . ?
Te3 K4 Hg1 43.82(2) . . ?
Te3 K4 Hg1 85.76(4) 4_655 . ?
Te3 K4 Te1 164.69(5) 4_655 3_455 ?
Te3 K4 Te1 91.29(4) . 3_455 ?
Te3 K4 Te3 94.02(4) 4_655 . ?
Te3 K4 K1 119.37(5) . 3 ?
Te3 K4 K1 58.40(4) . . ?
Te3 K4 K1 132.43(5) 4_655 3 ?
Te3 K4 K1 115.65(5) 4_655 . ?
Te3 K4 K2 60.18(4) 4_655 4_655 ?
Te3 K4 K2 120.67(5) . 4_655 ?
Te3 K4 K3 52.24(3) . . ?
Te3 K4 K3 109.51(5) 4_655 3_455 ?
Te3 K4 K3 138.79(5) 4_655 . ?
Te3 K4 K3 131.02(5) . 3_455 ?
O1 K4 Hg1 142.86(14) . . ?
O1 K4 Te1 171.95(15) . . ?
O1 K4 Te1 87.98(14) . 3_455 ?
O1 K4 Te2 84.66(14) . 2_664 ?
O1 K4 Te3 76.80(14) . 4_655 ?
O1 K4 Te3 104.44(14) . . ?
O1 K4 K1 60.17(15) . . ?
O1 K4 K1 120.29(13) . 3 ?
O1 K4 K2 117.39(16) . 4_655 ?
O1 K4 K3 129.00(15) . . ?
O1 K4 K3 45.69(13) . 3_455 ?
K1 K4 K1 110.77(5) . 3 ?
K1 K4 K2 175.83(6) . 4_655 ?
K1 K4 K3 69.93(4) . . ?
K1 K4 K3 67.72(4) 3 . ?
K1 K4 K3 72.66(5) . 3_455 ?
K2 K4 K1 73.33(5) 4_655 3 ?
K2 K4 K3 108.27(5) 4_655 3_455 ?
K2 K4 K3 113.03(5) 4_655 . ?
K3 K4 K1 74.67(4) 3_455 3 ?
K3 K4 K3 110.85(5) 3_455 . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.997(5)
2 0.003(5)

_vrf_PLAT306_Compound2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: Solvent water. H atom assignment not feasible. 
;
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1430783'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C6 Hg4 K20 Na4 O12 Te12)'
_chemical_formula_sum            'C3 Hg2 K10 Na2 O6 Te6'
_chemical_formula_weight         1735.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
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                   14.4612(11)
_cell_length_b                   11.0898(11)
_cell_length_c                   9.9243(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.367(10)
_cell_angle_gamma                90
_cell_volume                     1588.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.405
_exptl_absorpt_correction_T_max  0.4974
_exptl_absorpt_correction_T_min  0.0980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1500
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.696
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1712
_reflns_number_total             1777
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+5.5993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C2(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.05326(2) 0.0000 0.76699(2) 0.02668(8) Uani 1 2 d S T P . .
Te1 Te -0.13026(3) 0.0000 0.66657(4) 0.02507(10) Uani 1 2 d S T P . .
Te2 Te 0.14242(2) 0.21552(3) 0.81181(3) 0.02524(9) Uani 1 1 d . . . . .
K1 K -0.10228(7) -0.27174(9) 0.84423(10) 0.0283(2) Uani 1 1 d . . . . .
K2 K 0.0000 0.22187(12) 0.5000 0.0277(3) Uani 1 2 d S T P . .
K3 K -0.2500 -0.2500 0.5000 0.0293(3) Uani 1 2 d S T P . .
K4 K 0.25423(11) 0.0000 1.03387(16) 0.0337(3) Uani 1 2 d S T P . .
Na1 Na 0.0700(2) 0.5000 0.6844(3) 0.0367(6) Uani 1 2 d S T P . .
O1 O 0.1076(2) 0.3986(3) 0.4063(4) 0.0361(8) Uani 1 1 d . . . . .
C1 C -0.1390(5) -0.5000 0.6122(8) 0.0378(16) Uani 1 2 d S T P . .
O2 O -0.0687(5) -0.5000 0.9440(7) 0.0531(16) Uani 1 2 d S T P . .
C2 C -0.0106(18) -0.5000 1.026(2) 0.027(5) Uani 0.5 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
Hg1 Te1 2.7795(5) . ?
Hg1 Te2 2.7397(4) . ?
Hg1 Te2 2.7397(4) 6 ?
Hg1 K1 3.8640(10) 6 ?
Hg1 K1 3.8640(10) . ?
Hg1 K2 3.6645(10) 5_556 ?
Hg1 K2 3.6645(10) . ?
Hg1 K4 3.8154(17) . ?
Te1 K1 3.5028(10) . ?
Te1 K1 3.5029(10) 6 ?
Te1 K2 3.5638(10) . ?
Te1 K2 3.5638(10) 5_556 ?
Te1 K3 3.6168(4) . ?
Te1 K3 3.6168(4) 4_456 ?
Te1 K4 3.5606(16) 5_557 ?
Te2 K1 3.5512(10) 5_557 ?
Te2 K1 3.6898(11) 3 ?
Te2 K1 3.6260(11) 6 ?
Te2 K2 3.6158(5) . ?
Te2 K3 3.5648(4) 3 ?
Te2 K4 3.7766(10) 7_557 ?
Te2 K4 3.5729(12) . ?
Te2 Na1 3.5342(13) . ?
K1 Te2 3.6260(11) 6 ?
K1 Te2 3.6898(11) 3_445 ?
K1 Te2 3.5511(10) 5_557 ?
K1 K2 3.8416(11) 5_556 ?
K1 K4 3.8360(15) 3_445 ?
K1 O1 2.854(4) 5_556 ?
K1 C1 3.442(5) . ?
K1 O2 2.751(3) . ?
K1 C2 3.34(2) . ?
K1 C2 3.24(2) 5_547 ?
K2 Hg1 3.6645(10) 5_556 ?
K2 Te1 3.5638(10) 5_556 ?
K2 Te2 3.6158(5) 2_556 ?
K2 K3 3.6287(3) 4_456 ?
K2 K3 3.6287(3) 3 ?
K2 Na1 3.6976(19) 5_566 ?
K2 Na1 3.6976(19) . ?
K2 O1 2.701(4) . ?
K2 O1 2.701(4) 2_556 ?
K3 Te1 3.6169(4) 7_446 ?
K3 Te2 3.5649(4) 3_445 ?
K3 Te2 3.5649(4) 5_556 ?
K3 K1 3.9287(11) 7_446 ?
K3 K2 3.6287(3) 3_445 ?
K3 K2 3.6287(3) 5_556 ?
K3 O1 2.757(3) 5_556 ?
K3 O1 2.757(3) 3_445 ?
K3 C1 3.360(4) 7_446 ?
K3 C1 3.360(4) . ?
K4 Te1 3.5606(16) 5_557 ?
K4 Te2 3.7766(10) 4_547 ?
K4 Te2 3.5729(12) 6 ?
K4 Te2 3.7766(10) 7_557 ?
K4 K1 3.8359(15) 8_545 ?
K4 K1 3.9605(14) 2_557 ?
K4 K1 3.8359(15) 3 ?
K4 Na1 3.666(3) 7_557 ?
K4 O2 2.760(7) 3 ?
K4 C2 3.41(2) 3 ?
Na1 Te2 3.5342(13) 6_565 ?
Na1 K1 3.949(3) 1_565 ?
Na1 K1 3.949(3) 6 ?
Na1 K2 3.6976(19) 5_566 ?
Na1 K4 3.666(3) 7_557 ?
Na1 Na1 4.078(6) 5_566 ?
Na1 O1 2.898(4) 5_566 ?
Na1 O1 2.898(4) 2_556 ?
Na1 C1 3.066(8) 1_565 ?
Na1 C2 3.050(18) 5_557 ?
O1 K1 2.854(4) 5_556 ?
O1 K3 2.757(3) 3 ?
O1 Na1 2.898(4) 5_566 ?
O1 C1 1.231(5) 5_556 ?
C1 K1 3.442(5) 6_545 ?
C1 K3 3.360(4) 4_446 ?
C1 Na1 3.066(8) 1_545 ?
C1 O1 1.231(5) 2_546 ?
C1 O1 1.231(5) 5_556 ?
O2 K1 2.751(3) 6_545 ?
O2 K4 2.760(7) 3_445 ?
O2 C2 1.13(3) . ?
O2 C2 1.17(3) 5_547 ?
C2 K1 3.34(2) 6_545 ?
C2 K1 3.239(19) 5_547 ?
C2 K1 3.239(19) 2_557 ?
C2 K4 3.41(2) 3_445 ?
C2 Na1 3.050(18) 5_557 ?
C2 O2 1.17(3) 5_547 ?
C2 C2 0.61(3) 5_547 ?

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
Te1 Hg1 K1 61.084(16) . 6 ?
Te1 Hg1 K1 61.084(16) . . ?
Te1 Hg1 K2 65.483(11) . . ?
Te1 Hg1 K2 65.483(12) . 5_556 ?
Te1 Hg1 K4 157.11(3) . . ?
Te2 Hg1 Te1 119.246(8) 6 . ?
Te2 Hg1 Te1 119.247(8) . . ?
Te2 Hg1 Te2 121.482(16) . 6 ?
Te2 Hg1 K1 157.233(18) 6 6 ?
Te2 Hg1 K1 157.234(18) . . ?
Te2 Hg1 K1 63.978(17) 6 . ?
Te2 Hg1 K1 63.978(17) . 6 ?
Te2 Hg1 K2 66.955(17) . . ?
Te2 Hg1 K2 141.269(16) 6 . ?
Te2 Hg1 K2 141.268(16) . 5_556 ?
Te2 Hg1 K2 66.955(17) 6 5_556 ?
Te2 Hg1 K4 63.593(9) . . ?
Te2 Hg1 K4 63.593(9) 6 . ?
K1 Hg1 K1 102.50(3) . 6 ?
K2 Hg1 K1 61.30(2) 5_556 . ?
K2 Hg1 K1 61.296(19) . 6 ?
K2 Hg1 K1 124.54(2) 5_556 6 ?
K2 Hg1 K1 124.54(2) . . ?
K2 Hg1 K2 84.36(3) . 5_556 ?
K2 Hg1 K4 128.398(18) 5_556 . ?
K2 Hg1 K4 128.398(18) . . ?
K4 Hg1 K1 106.91(2) . 6 ?
K4 Hg1 K1 106.91(2) . . ?
Hg1 Te1 K1 74.924(19) . 6 ?
Hg1 Te1 K1 74.924(19) . . ?
Hg1 Te1 K2 69.315(11) . . ?
Hg1 Te1 K2 69.315(11) . 5_556 ?
Hg1 Te1 K3 125.824(8) . . ?
Hg1 Te1 K3 125.824(8) . 4_456 ?
Hg1 Te1 K4 102.57(3) . 5_557 ?
K1 Te1 K1 118.70(3) . 6 ?
K1 Te1 K2 65.85(2) . 5_556 ?
K1 Te1 K2 65.85(2) 6 . ?
K1 Te1 K2 141.16(2) 6 5_556 ?
K1 Te1 K2 141.16(2) . . ?
K1 Te1 K3 158.06(2) . 4_456 ?
K1 Te1 K3 66.960(18) 6 4_456 ?
K1 Te1 K3 66.960(18) . . ?
K1 Te1 K3 158.06(2) 6 . ?
K1 Te1 K4 68.20(2) . 5_557 ?
K1 Te1 K4 68.20(2) 6 5_557 ?
K2 Te1 K2 87.32(3) . 5_556 ?
K2 Te1 K3 60.704(12) . 4_456 ?
K2 Te1 K3 124.689(16) . . ?
K2 Te1 K3 60.704(13) 5_556 . ?
K2 Te1 K3 124.689(16) 5_556 4_456 ?
K3 Te1 K3 100.089(12) . 4_456 ?
K4 Te1 K2 133.872(18) 5_557 . ?
K4 Te1 K2 133.872(18) 5_557 5_556 ?
K4 Te1 K3 97.504(19) 5_557 . ?
K4 Te1 K3 97.504(19) 5_557 4_456 ?
Hg1 Te2 K1 120.432(19) . 3 ?
Hg1 Te2 K1 73.259(18) . 6 ?
Hg1 Te2 K1 101.963(19) . 5_557 ?
Hg1 Te2 K2 68.84(2) . . ?
Hg1 Te2 K3 100.246(10) . 3 ?
Hg1 Te2 K4 73.03(2) . . ?
Hg1 Te2 K4 164.99(2) . 7_557 ?
Hg1 Te2 Na1 126.44(4) . . ?
K1 Te2 K1 97.39(2) 5_557 3 ?
K1 Te2 K1 70.67(3) 5_557 6 ?
K1 Te2 K1 164.24(2) 6 3 ?
K1 Te2 K2 134.60(2) 5_557 . ?
K1 Te2 K3 156.912(18) 5_557 3 ?
K1 Te2 K4 100.69(3) 6 7_557 ?
K1 Te2 K4 64.06(3) 3 7_557 ?
K1 Te2 K4 63.04(3) 5_557 7_557 ?
K1 Te2 K4 67.55(3) 5_557 . ?
K2 Te2 K1 64.074(18) . 6 ?
K2 Te2 K1 126.199(19) . 3 ?
K2 Te2 K4 121.52(3) . 7_557 ?
K3 Te2 K1 122.446(19) 3 6 ?
K3 Te2 K1 65.552(18) 3 3 ?
K3 Te2 K2 60.704(8) 3 . ?
K3 Te2 K4 94.58(2) 3 7_557 ?
K3 Te2 K4 113.73(3) 3 . ?
K4 Te2 K1 63.74(3) . 3 ?
K4 Te2 K1 117.97(3) . 6 ?
K4 Te2 K2 139.05(3) . . ?
K4 Te2 K4 98.900(11) . 7_557 ?
Na1 Te2 K1 105.72(5) . 3 ?
Na1 Te2 K1 97.20(5) . 5_557 ?
Na1 Te2 K1 66.93(5) . 6 ?
Na1 Te2 K2 62.27(5) . . ?
Na1 Te2 K3 74.28(5) . 3 ?
Na1 Te2 K4 60.08(4) . 7_557 ?
Na1 Te2 K4 158.68(4) . . ?
Te1 K1 Hg1 43.992(15) . . ?
Te1 K1 Te2 108.19(3) . 5_557 ?
Te1 K1 Te2 83.79(2) . 6 ?
Te1 K1 Te2 84.47(2) . 3_445 ?
Te1 K1 K2 57.84(3) . 5_556 ?
Te1 K1 K4 139.89(4) . 3_445 ?
Te2 K1 Hg1 42.763(13) 6 . ?
Te2 K1 Hg1 100.58(2) 5_557 . ?
Te2 K1 Hg1 127.13(3) 3_445 . ?
Te2 K1 Te2 105.70(3) 5_557 6 ?
Te2 K1 Te2 167.30(3) 6 3_445 ?
Te2 K1 Te2 82.61(2) 5_557 3_445 ?
Te2 K1 K2 57.834(18) 6 5_556 ?
Te2 K1 K2 111.32(3) 3_445 5_556 ?
Te2 K1 K2 157.33(3) 5_557 5_556 ?
Te2 K1 K4 61.35(3) 5_557 3_445 ?
Te2 K1 K4 135.71(4) 6 3_445 ?
Te2 K1 K4 56.65(3) 3_445 3_445 ?
K2 K1 Hg1 56.79(2) 5_556 . ?
K4 K1 Hg1 161.79(4) 3_445 . ?
K4 K1 K2 141.17(4) 3_445 5_556 ?
O1 K1 Hg1 101.41(7) 5_556 . ?
O1 K1 Te1 89.38(7) 5_556 . ?
O1 K1 Te2 157.89(8) 5_556 5_557 ?
O1 K1 Te2 85.97(7) 5_556 3_445 ?
O1 K1 Te2 89.07(7) 5_556 6 ?
O1 K1 K2 44.62(7) 5_556 5_556 ?
O1 K1 K4 96.58(8) 5_556 3_445 ?
O1 K1 C1 19.86(13) 5_556 . ?
O1 K1 C2 94.9(3) 5_556 . ?
O1 K1 C2 87.1(4) 5_556 5_547 ?
C1 K1 Hg1 120.64(13) . . ?
C1 K1 Te1 106.69(10) . . ?
C1 K1 Te2 138.13(12) . 5_557 ?
C1 K1 Te2 78.42(13) . 3_445 ?
C1 K1 Te2 100.38(13) . 6 ?
C1 K1 K2 64.11(12) . 5_556 ?
C1 K1 K4 77.07(12) . 3_445 ?
O2 K1 Hg1 134.16(14) . . ?
O2 K1 Te1 170.26(15) . . ?
O2 K1 Te2 81.42(14) . 5_557 ?
O2 K1 Te2 98.66(14) . 3_445 ?
O2 K1 Te2 92.17(14) . 6 ?
O2 K1 K2 112.56(15) . 5_556 ?
O2 K1 K4 45.98(15) . 3_445 ?
O2 K1 O1 81.67(15) . 5_556 ?
O2 K1 C1 65.24(16) . . ?
O2 K1 C2 20.5(4) . 5_547 ?
O2 K1 C2 18.4(4) . . ?
C2 K1 Hg1 113.8(4) 5_547 . ?
C2 K1 Hg1 118.8(4) . . ?
C2 K1 Te1 162.7(4) . . ?
C2 K1 Te1 156.0(3) 5_547 . ?
C2 K1 Te2 79.6(4) . 6 ?
C2 K1 Te2 72.4(3) 5_547 6 ?
C2 K1 Te2 72.3(3) . 5_557 ?
C2 K1 Te2 82.0(3) 5_547 5_557 ?
C2 K1 Te2 118.9(4) 5_547 3_445 ?
C2 K1 Te2 112.5(4) . 3_445 ?
C2 K1 K2 115.3(2) . 5_556 ?
C2 K1 K2 104.8(2) 5_547 5_556 ?
C2 K1 K4 56.2(3) . 3_445 ?
C2 K1 K4 64.1(3) 5_547 3_445 ?
C2 K1 C1 81.0(4) . . ?
C2 K1 C1 75.3(4) 5_547 . ?
C2 K1 C2 10.5(5) 5_547 . ?
Hg1 K2 Hg1 95.64(3) . 5_556 ?
Hg1 K2 Na1 163.31(5) . 5_566 ?
Hg1 K2 Na1 99.34(4) 5_556 5_566 ?
Hg1 K2 Na1 99.34(4) . . ?
Hg1 K2 Na1 163.31(5) 5_556 . ?
Te1 K2 Hg1 45.202(15) . . ?
Te1 K2 Hg1 45.202(15) 5_556 5_556 ?
Te1 K2 Hg1 77.14(3) . 5_556 ?
Te1 K2 Hg1 77.14(3) 5_556 . ?
Te1 K2 Te1 92.68(3) 5_556 . ?
Te1 K2 Te2 95.368(19) . 2_556 ?
Te1 K2 Te2 83.085(17) . . ?
Te1 K2 Te2 83.084(17) 5_556 2_556 ?
Te1 K2 Te2 95.37(2) 5_556 . ?
Te1 K2 K3 60.371(11) . 4_456 ?
Te1 K2 K3 60.371(11) 5_556 3 ?
Te1 K2 K3 127.81(3) . 3 ?
Te1 K2 K3 127.81(3) 5_556 4_456 ?
Te1 K2 Na1 131.97(5) . 5_566 ?
Te1 K2 Na1 118.89(5) . . ?
Te1 K2 Na1 131.97(5) 5_556 . ?
Te1 K2 Na1 118.89(5) 5_556 5_566 ?
Te2 K2 Hg1 44.205(9) . . ?
Te2 K2 Hg1 133.69(4) . 5_556 ?
Te2 K2 Hg1 133.69(4) 2_556 . ?
Te2 K2 Hg1 44.204(9) 2_556 5_556 ?
Te2 K2 Te2 177.77(4) . 2_556 ?
Te2 K2 K3 58.954(10) 2_556 4_456 ?
Te2 K2 K3 58.953(10) . 3 ?
Te2 K2 K3 121.271(9) . 4_456 ?
Te2 K2 K3 121.270(9) 2_556 3 ?
Te2 K2 Na1 57.78(4) . . ?
Te2 K2 Na1 124.44(5) 2_556 . ?
Te2 K2 Na1 57.78(4) 2_556 5_566 ?
Te2 K2 Na1 124.44(5) . 5_566 ?
K3 K2 Hg1 102.991(18) 4_456 . ?
K3 K2 Hg1 83.722(14) 3 . ?
K3 K2 Hg1 83.722(14) 4_456 5_556 ?
K3 K2 Hg1 102.992(18) 3 5_556 ?
K3 K2 K3 170.14(4) 3 4_456 ?
K3 K2 Na1 99.91(5) 4_456 . ?
K3 K2 Na1 99.91(5) 3 5_566 ?
K3 K2 Na1 71.60(5) 4_456 5_566 ?
K3 K2 Na1 71.60(5) 3 . ?
Na1 K2 Na1 66.94(8) 5_566 . ?
O1 K2 Hg1 129.45(8) . . ?
O1 K2 Hg1 109.82(8) 2_556 . ?
O1 K2 Hg1 109.82(8) . 5_556 ?
O1 K2 Hg1 129.45(8) 2_556 5_556 ?
O1 K2 Te1 172.50(8) 2_556 5_556 ?
O1 K2 Te1 172.50(8) . . ?
O1 K2 Te1 90.61(7) . 5_556 ?
O1 K2 Te1 90.61(7) 2_556 . ?
O1 K2 Te2 91.72(8) . 2_556 ?
O1 K2 Te2 89.90(8) 2_556 2_556 ?
O1 K2 Te2 91.72(8) 2_556 . ?
O1 K2 Te2 89.90(8) . . ?
O1 K2 K3 122.10(8) . 4_456 ?
O1 K2 K3 48.99(7) 2_556 4_456 ?
O1 K2 K3 48.99(7) . 3 ?
O1 K2 K3 122.10(8) 2_556 3 ?
O1 K2 Na1 54.45(9) 2_556 5_566 ?
O1 K2 Na1 51.00(9) 2_556 . ?
O1 K2 Na1 51.00(9) . 5_566 ?
O1 K2 Na1 54.45(9) . . ?
O1 K2 O1 86.95(15) 2_556 . ?
Te1 K3 Te1 180.0 . 7_446 ?
Te1 K3 K1 55.133(16) 7_446 7_446 ?
Te1 K3 K1 124.866(16) . 7_446 ?
Te1 K3 K1 55.133(16) . . ?
Te1 K3 K1 124.867(16) 7_446 . ?
Te1 K3 K2 121.07(2) . 3_445 ?
Te1 K3 K2 58.92(2) 7_446 3_445 ?
Te1 K3 K2 121.08(2) 7_446 5_556 ?
Te1 K3 K2 58.93(2) . 5_556 ?
Te2 K3 Te1 95.331(9) 5_556 . ?
Te2 K3 Te1 84.669(9) 3_445 . ?
Te2 K3 Te1 95.331(9) 3_445 7_446 ?
Te2 K3 Te1 84.669(9) 5_556 7_446 ?
Te2 K3 Te2 180.0 5_556 3_445 ?
Te2 K3 K1 58.756(16) 5_556 7_446 ?
Te2 K3 K1 121.244(16) 3_445 7_446 ?
Te2 K3 K1 58.756(16) 3_445 . ?
Te2 K3 K1 121.244(16) 5_556 . ?
Te2 K3 K2 119.658(9) 5_556 3_445 ?
Te2 K3 K2 60.342(9) 5_556 5_556 ?
Te2 K3 K2 60.342(9) 3_445 3_445 ?
Te2 K3 K2 119.658(9) 3_445 5_556 ?
K1 K3 K1 180.0 . 7_446 ?
K2 K3 K1 60.950(17) 3_445 7_446 ?
K2 K3 K1 119.050(17) 3_445 . ?
K2 K3 K1 119.050(17) 5_556 7_446 ?
K2 K3 K1 60.950(17) 5_556 . ?
K2 K3 K2 180.0 3_445 5_556 ?
O1 K3 Te1 88.62(7) 5_556 . ?
O1 K3 Te1 91.38(7) 5_556 7_446 ?
O1 K3 Te1 91.38(7) 3_445 . ?
O1 K3 Te1 88.62(7) 3_445 7_446 ?
O1 K3 Te2 89.92(8) 3_445 5_556 ?
O1 K3 Te2 89.92(8) 5_556 3_445 ?
O1 K3 Te2 90.08(8) 3_445 3_445 ?
O1 K3 Te2 90.08(8) 5_556 5_556 ?
O1 K3 K1 46.58(8) 5_556 . ?
O1 K3 K1 46.58(8) 3_445 7_446 ?
O1 K3 K1 133.42(8) 3_445 . ?
O1 K3 K1 133.42(8) 5_556 7_446 ?
O1 K3 K2 132.32(7) 3_445 5_556 ?
O1 K3 K2 47.68(7) 3_445 3_445 ?
O1 K3 K2 132.32(7) 5_556 3_445 ?
O1 K3 K2 47.68(7) 5_556 5_556 ?
O1 K3 O1 180.0 5_556 3_445 ?
O1 K3 C1 159.70(13) 5_556 7_446 ?
O1 K3 C1 20.30(13) 3_445 7_446 ?
O1 K3 C1 159.70(13) 3_445 . ?
O1 K3 C1 20.30(13) 5_556 . ?
C1 K3 Te1 105.93(10) 7_446 7_446 ?
C1 K3 Te1 74.07(10) . 7_446 ?
C1 K3 Te1 105.93(10) . . ?
C1 K3 Te1 74.07(10) 7_446 . ?
C1 K3 Te2 98.73(14) 7_446 3_445 ?
C1 K3 Te2 98.73(14) . 5_556 ?
C1 K3 Te2 81.27(14) . 3_445 ?
C1 K3 Te2 81.27(14) 7_446 5_556 ?
C1 K3 K1 124.30(11) . 7_446 ?
C1 K3 K1 124.30(11) 7_446 . ?
C1 K3 K1 55.70(11) . . ?
C1 K3 K1 55.70(11) 7_446 7_446 ?
C1 K3 K2 112.67(12) 7_446 5_556 ?
C1 K3 K2 112.67(12) . 3_445 ?
C1 K3 K2 67.33(12) . 5_556 ?
C1 K3 K2 67.33(12) 7_446 3_445 ?
C1 K3 C1 180.0 7_446 . ?
Hg1 K4 K1 94.09(3) . 8_545 ?
Hg1 K4 K1 78.37(3) . 2_557 ?
Hg1 K4 K1 94.09(3) . 3 ?
Te1 K4 Hg1 100.32(4) 5_557 . ?
Te1 K4 Te2 106.45(3) 5_557 . ?
Te1 K4 Te2 82.42(3) 5_557 4_547 ?
Te1 K4 Te2 106.45(3) 5_557 6 ?
Te1 K4 Te2 82.42(3) 5_557 7_557 ?
Te1 K4 K1 136.31(3) 5_557 8_545 ?
Te1 K4 K1 55.21(2) 5_557 2_557 ?
Te1 K4 K1 136.31(3) 5_557 3 ?
Te1 K4 Na1 73.97(6) 5_557 7_557 ?
Te2 K4 Hg1 123.28(2) 4_547 . ?
Te2 K4 Hg1 43.377(19) 6 . ?
Te2 K4 Hg1 43.376(19) . . ?
Te2 K4 Hg1 123.28(2) 7_557 . ?
Te2 K4 Te2 164.35(4) 6 7_557 ?
Te2 K4 Te2 81.100(11) . 7_557 ?
Te2 K4 Te2 81.100(11) 6 4_547 ?
Te2 K4 Te2 164.35(4) . 4_547 ?
Te2 K4 Te2 113.30(4) 7_557 4_547 ?
Te2 K4 Te2 83.98(4) . 6 ?
Te2 K4 K1 55.61(2) 7_557 3 ?
Te2 K4 K1 136.49(4) 7_557 2_557 ?
Te2 K4 K1 55.61(2) 4_547 8_545 ?
Te2 K4 K1 122.52(4) 4_547 3 ?
Te2 K4 K1 122.52(4) 7_557 8_545 ?
Te2 K4 K1 55.96(2) 6 2_557 ?
Te2 K4 K1 117.28(4) . 2_557 ?
Te2 K4 K1 112.15(4) . 8_545 ?
Te2 K4 K1 59.61(2) 6 8_545 ?
Te2 K4 K1 56.906(18) 4_547 2_557 ?
Te2 K4 K1 112.15(4) 6 3 ?
Te2 K4 K1 59.61(2) . 3 ?
Te2 K4 Na1 137.62(2) 6 7_557 ?
Te2 K4 Na1 137.62(2) . 7_557 ?
K1 K4 K1 88.49(2) 8_545 2_557 ?
K1 K4 K1 167.91(4) 3 2_557 ?
K1 K4 K1 82.58(4) 3 8_545 ?
Na1 K4 Hg1 174.29(7) 7_557 . ?
Na1 K4 Te2 56.68(2) 7_557 7_557 ?
Na1 K4 Te2 56.68(2) 7_557 4_547 ?
Na1 K4 K1 90.19(5) 7_557 8_545 ?
Na1 K4 K1 90.19(5) 7_557 3 ?
Na1 K4 K1 98.01(5) 7_557 2_557 ?
O2 K4 Hg1 117.32(14) 3 . ?
O2 K4 Te1 142.36(15) 3 5_557 ?
O2 K4 Te2 101.27(10) 3 . ?
O2 K4 Te2 77.20(7) 3 7_557 ?
O2 K4 Te2 77.20(7) 3 4_547 ?
O2 K4 Te2 101.27(10) 3 6 ?
O2 K4 K1 45.79(6) 3 3 ?
O2 K4 K1 129.83(3) 3 2_557 ?
O2 K4 K1 45.79(6) 3 8_545 ?
O2 K4 Na1 68.39(15) 3 7_557 ?
O2 K4 C2 17.5(4) 3 3 ?
C2 K4 Hg1 134.8(4) 3 . ?
C2 K4 Te1 124.9(4) 3 5_557 ?
C2 K4 Te2 68.76(18) 3 7_557 ?
C2 K4 Te2 113.7(3) 3 6 ?
C2 K4 Te2 113.7(3) 3 . ?
C2 K4 Te2 68.76(18) 3 4_547 ?
C2 K4 K1 54.5(2) 3 8_545 ?
C2 K4 K1 125.43(15) 3 2_557 ?
C2 K4 K1 54.5(2) 3 3 ?
C2 K4 Na1 50.9(4) 3 7_557 ?
Te2 Na1 Te2 126.41(8) 6_565 . ?
Te2 Na1 K1 57.65(3) . 6 ?
Te2 Na1 K1 127.53(9) . 1_565 ?
Te2 Na1 K1 57.65(3) 6_565 1_565 ?
Te2 Na1 K1 127.53(9) 6_565 6 ?
Te2 Na1 K2 59.948(15) 6_565 5_566 ?
Te2 Na1 K2 171.27(9) 6_565 . ?
Te2 Na1 K2 59.947(15) . . ?
Te2 Na1 K2 171.27(9) . 5_566 ?
Te2 Na1 K4 63.24(4) . 7_557 ?
Te2 Na1 K4 63.24(4) 6_565 7_557 ?
Te2 Na1 Na1 116.24(4) 6_565 5_566 ?
Te2 Na1 Na1 116.24(4) . 5_566 ?
K1 Na1 K1 79.73(7) 6 1_565 ?
K1 Na1 Na1 93.94(8) 1_565 5_566 ?
K1 Na1 Na1 93.94(8) 6 5_566 ?
K2 Na1 K1 60.21(3) 5_566 1_565 ?
K2 Na1 K1 124.93(8) 5_566 6 ?
K2 Na1 K1 124.93(8) . 1_565 ?
K2 Na1 K1 60.21(3) . 6 ?
K2 Na1 K2 113.06(8) 5_566 . ?
K2 Na1 Na1 56.53(4) 5_566 5_566 ?
K2 Na1 Na1 56.53(4) . 5_566 ?
K4 Na1 K1 96.85(6) 7_557 1_565 ?
K4 Na1 K1 96.85(6) 7_557 6 ?
K4 Na1 K2 122.34(4) 7_557 5_566 ?
K4 Na1 K2 122.34(4) 7_557 . ?
K4 Na1 Na1 165.92(14) 7_557 5_566 ?
O1 Na1 Te2 134.10(10) 2_556 6_565 ?
O1 Na1 Te2 90.19(7) 5_566 6_565 ?
O1 Na1 Te2 90.19(7) 2_556 . ?
O1 Na1 Te2 134.10(10) 5_566 . ?
O1 Na1 K1 46.18(8) 2_556 6 ?
O1 Na1 K1 78.75(9) 2_556 1_565 ?
O1 Na1 K1 78.75(9) 5_566 6 ?
O1 Na1 K1 46.18(8) 5_566 1_565 ?
O1 Na1 K2 87.58(9) 5_566 . ?
O1 Na1 K2 46.42(7) 2_556 . ?
O1 Na1 K2 87.58(9) 2_556 5_566 ?
O1 Na1 K2 46.42(7) 5_566 5_566 ?
O1 Na1 K4 143.03(11) 2_556 7_557 ?
O1 Na1 K4 143.03(11) 5_566 7_557 ?
O1 Na1 Na1 48.45(9) 2_556 5_566 ?
O1 Na1 Na1 48.45(9) 5_566 5_566 ?
O1 Na1 O1 45.66(14) 2_556 5_566 ?
O1 Na1 C1 23.60(8) 2_556 1_565 ?
O1 Na1 C1 23.60(8) 5_566 1_565 ?
O1 Na1 C2 90.0(5) 2_556 5_557 ?
O1 Na1 C2 90.0(5) 5_566 5_557 ?
C1 Na1 Te2 110.55(7) 1_565 6_565 ?
C1 Na1 Te2 110.55(7) 1_565 . ?
C1 Na1 K1 57.12(11) 1_565 1_565 ?
C1 Na1 K1 57.12(11) 1_565 6 ?
C1 Na1 K2 69.30(8) 1_565 . ?
C1 Na1 K2 69.30(8) 1_565 5_566 ?
C1 Na1 K4 143.93(19) 1_565 7_557 ?
C1 Na1 Na1 50.15(16) 1_565 5_566 ?
C2 Na1 Te2 75.9(2) 5_557 . ?
C2 Na1 Te2 75.9(2) 5_557 6_565 ?
C2 Na1 K1 53.3(3) 5_557 1_565 ?
C2 Na1 K1 53.3(3) 5_557 6 ?
C2 Na1 K2 112.5(2) 5_557 5_566 ?
C2 Na1 K2 112.5(2) 5_557 . ?
C2 Na1 K4 60.1(6) 5_557 7_557 ?
C2 Na1 Na1 133.9(6) 5_557 5_566 ?
C2 Na1 C1 83.8(6) 5_557 1_565 ?
K1 O1 Na1 86.71(12) 5_556 5_566 ?
K2 O1 K1 87.46(10) . 5_556 ?
K2 O1 K3 83.34(9) . 3 ?
K2 O1 Na1 82.58(10) . 5_566 ?
K3 O1 K1 88.87(10) 3 5_556 ?
K3 O1 Na1 165.41(14) 3 5_566 ?
C1 O1 K1 108.2(4) 5_556 5_556 ?
C1 O1 K2 160.0(4) 5_556 . ?
C1 O1 K3 108.7(4) 5_556 3 ?
C1 O1 Na1 85.9(4) 5_556 5_566 ?
K1 C1 K1 94.68(19) 6_545 . ?
K3 C1 K1 70.54(5) . . ?
K3 C1 K1 151.7(3) 4_446 . ?
K3 C1 K1 151.7(3) . 6_545 ?
K3 C1 K1 70.54(5) 4_446 6_545 ?
K3 C1 K3 111.2(2) 4_446 . ?
Na1 C1 K1 74.46(14) 1_545 . ?
Na1 C1 K1 74.46(14) 1_545 6_545 ?
Na1 C1 K3 121.51(13) 1_545 4_446 ?
Na1 C1 K3 121.51(13) 1_545 . ?
O1 C1 K1 136.7(5) 5_556 6_545 ?
O1 C1 K1 52.0(3) 5_556 . ?
O1 C1 K1 136.7(5) 2_546 . ?
O1 C1 K1 52.0(3) 2_546 6_545 ?
O1 C1 K3 51.0(3) 5_556 . ?
O1 C1 K3 151.4(5) 5_556 4_446 ?
O1 C1 K3 151.4(5) 2_546 . ?
O1 C1 K3 51.0(3) 2_546 4_446 ?
O1 C1 Na1 70.5(4) 2_546 1_545 ?
O1 C1 Na1 70.5(4) 5_556 1_545 ?
O1 C1 O1 132.0(8) 5_556 2_546 ?
K1 O2 K1 133.9(2) 6_545 . ?
K1 O2 K4 88.23(15) 6_545 3_445 ?
K1 O2 K4 88.23(15) . 3_445 ?
C2 O2 K1 104.0(3) 5_547 . ?
C2 O2 K1 111.43(18) . . ?
C2 O2 K1 104.0(3) 5_547 6_545 ?
C2 O2 K1 111.43(18) . 6_545 ?
C2 O2 K4 115.6(8) . 3_445 ?
C2 O2 K4 146.3(10) 5_547 3_445 ?
C2 O2 C2 30.7(14) . 5_547 ?
K1 C2 K1 169.5(5) 2_557 6_545 ?
K1 C2 K1 102.8(9) 2_557 5_547 ?
K1 C2 K1 169.5(5) 5_547 . ?
K1 C2 K1 98.7(8) 6_545 . ?
K1 C2 K1 78.30(5) 2_557 . ?
K1 C2 K1 78.30(5) 5_547 6_545 ?
K1 C2 K4 69.3(5) 6_545 3_445 ?
K1 C2 K4 118.1(3) 5_547 3_445 ?
K1 C2 K4 118.1(3) 2_557 3_445 ?
K1 C2 K4 69.3(5) . 3_445 ?
Na1 C2 K1 112.6(4) 5_557 . ?
Na1 C2 K1 77.7(5) 5_557 5_547 ?
Na1 C2 K1 112.6(4) 5_557 6_545 ?
Na1 C2 K1 77.7(5) 5_557 2_557 ?
Na1 C2 K4 68.9(3) 5_557 3_445 ?
O2 C2 K1 128.3(4) . 2_557 ?
O2 C2 K1 50.1(4) . 6_545 ?
O2 C2 K1 119.4(5) 5_547 6_545 ?
O2 C2 K1 55.5(6) 5_547 2_557 ?
O2 C2 K1 50.1(4) . . ?
O2 C2 K1 128.3(4) . 5_547 ?
O2 C2 K1 55.5(6) 5_547 5_547 ?
O2 C2 K1 119.4(5) 5_547 . ?
O2 C2 K4 46.9(8) . 3_445 ?
O2 C2 K4 163.8(13) 5_547 3_445 ?
O2 C2 Na1 115.9(11) . 5_557 ?
O2 C2 Na1 94.9(14) 5_547 5_557 ?
O2 C2 O2 149.3(14) . 5_547 ?
C2 C2 K1 94(4) 5_547 5_547 ?
C2 C2 K1 76(4) 5_547 6_545 ?
C2 C2 K1 76(4) 5_547 . ?
C2 C2 K1 94(4) 5_547 2_557 ?
C2 C2 K4 125(6) 5_547 3_445 ?
C2 C2 Na1 166(6) 5_547 5_557 ?
C2 C2 O2 72(5) 5_547 5_547 ?
C2 C2 O2 78(6) 5_547 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O2 C2 K1 166.6(6) 6_545 . . 2_557 ?
K1 O2 C2 K1 162.6(8) 6_545 . . . ?
K1 O2 C2 K1 -162.6(8) . . . 6_545 ?
K1 O2 C2 K1 -3.9(13) 6_545 . . 5_547 ?
K1 O2 C2 K1 -166.6(6) . . . 5_547 ?
K1 O2 C2 K1 3.9(13) . . . 2_557 ?
K1 O2 C2 K4 98.7(4) . . . 3_445 ?
K1 O2 C2 K4 -98.7(4) 6_545 . . 3_445 ?
K1 O2 C2 Na1 -98.7(4) 6_545 . . 5_557 ?
K1 O2 C2 Na1 98.7(4) . . . 5_557 ?
K1 O2 C2 O2 81.3(4) 6_545 . . 5_547 ?
K1 O2 C2 O2 -81.3(4) . . . 5_547 ?
K1 O2 C2 C2 81.3(4) 6_545 . . 5_547 ?
K1 O2 C2 C2 -81.3(4) . . . 5_547 ?
K4 O2 C2 K1 94.7(9) 3_445 . . 5_547 ?
K4 O2 C2 K1 98.7(4) 3_445 . . 6_545 ?
K4 O2 C2 K1 -98.7(4) 3_445 . . . ?
K4 O2 C2 K1 -94.7(9) 3_445 . . 2_557 ?
K4 O2 C2 Na1 0.000(6) 3_445 . . 5_557 ?
K4 O2 C2 O2 180.000(9) 3_445 . . 5_547 ?
K4 O2 C2 C2 180.000(9) 3_445 . . 5_547 ?
C2 O2 C2 K1 -85.3(9) 5_547 . . 5_547 ?
C2 O2 C2 K1 -81.3(4) 5_547 . . 6_545 ?
C2 O2 C2 K1 81.3(4) 5_547 . . . ?
C2 O2 C2 K1 85.3(9) 5_547 . . 2_557 ?
C2 O2 C2 K4 180.000(6) 5_547 . . 3_445 ?
C2 O2 C2 Na1 180.000(15) 5_547 . . 5_557 ?
C2 O2 C2 O2 0.000(0) 5_547 . . 5_547 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1430784'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Hg K2 O Se2'
_chemical_formula_sum            'Hg K2 O Se2'
_chemical_formula_weight         452.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0228(7)
_cell_length_b                   7.7956(5)
_cell_length_c                   7.4526(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.853(4)
_cell_angle_gamma                90
_cell_volume                     697.63(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    33.572
_exptl_absorpt_correction_T_max  0.1879
_exptl_absorpt_correction_T_min  0.0080
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4436
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.696
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1304
_reflns_number_total             1475
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.190
_refine_diff_density_min         -2.746
_refine_diff_density_rms         0.414
_refine_ls_extinction_coef       0.0094(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.64972(3) 0.85384(4) 0.61720(5) 0.0223(2) Uani 1 1 d . . . . .
Se1 Se 0.81226(8) 1.05059(11) 0.67988(14) 0.0220(3) Uani 1 1 d . . . . .
Se2 Se 0.57665(9) 0.90998(11) 0.28692(14) 0.0206(3) Uani 1 1 d . . . . .
K1 K 0.9145(2) 1.4345(3) 0.7539(3) 0.0297(6) Uani 1 1 d . . . . .
K2 K 0.37203(19) 0.7997(3) 0.0223(3) 0.0221(5) Uani 1 1 d . . . . .
O1 O 0.9209(7) 1.6896(11) 0.4924(11) 0.0307(17) 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
Hg1 Se1 2.5097(10) . ?
Hg1 Se2 2.5908(10) 4_576 ?
Hg1 Se2 2.6090(11) . ?
Hg1 K2 3.634(2) 2_655 ?
Hg1 K2 3.828(2) 3_676 ?
Hg1 K2 3.584(2) 4_576 ?
Se1 K1 3.420(3) 2_746 ?
Se1 K1 3.462(3) 4_585 ?
Se1 K1 3.271(2) . ?
Se1 K2 3.259(2) 2_655 ?
Se1 K2 3.419(2) 3_676 ?
Se2 Hg1 2.5907(10) 4_575 ?
Se2 K2 3.310(2) 3_675 ?
Se2 K2 3.497(2) 4_576 ?
Se2 K2 3.398(2) 2_655 ?
Se2 K2 3.193(2) . ?
K1 Se1 3.420(3) 2_756 ?
K1 Se1 3.462(3) 4_586 ?
K1 K1 4.409(2) 2_746 ?
K1 K1 4.409(2) 2_756 ?
K1 K1 4.240(5) 3_787 ?
K1 K2 4.307(3) 3_676 ?
K1 K2 4.062(3) 2_655 ?
K1 O1 3.280(8) 2_746 ?
K1 O1 2.789(9) . ?
K1 O1 2.930(9) 3_786 ?
K1 O1 3.426(9) 4_596 ?
K2 Hg1 3.584(2) 4_575 ?
K2 Hg1 3.828(2) 3_676 ?
K2 Hg1 3.634(2) 2_645 ?
K2 Se1 3.419(2) 3_676 ?
K2 Se1 3.259(2) 2_645 ?
K2 Se2 3.310(2) 3_675 ?
K2 Se2 3.398(2) 2_645 ?
K2 Se2 3.497(2) 4_575 ?
K2 K1 4.062(3) 2_645 ?
K2 K2 3.8060(8) 4_576 ?
K2 K2 3.8061(8) 4_575 ?
O1 K1 2.930(9) 3_786 ?
O1 K1 3.426(9) 4_595 ?
O1 K1 3.280(8) 2_756 ?

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 Hg1 Se2 132.38(3) . 4_576 ?
Se1 Hg1 Se2 107.19(3) . . ?
Se1 Hg1 K2 161.79(4) . 4_576 ?
Se1 Hg1 K2 61.18(4) . 3_676 ?
Se1 Hg1 K2 60.85(4) . 2_655 ?
Se2 Hg1 Se2 119.17(3) 4_576 . ?
Se2 Hg1 K2 151.37(4) 4_576 2_655 ?
Se2 Hg1 K2 120.82(4) . 3_676 ?
Se2 Hg1 K2 100.41(4) 4_576 3_676 ?
Se2 Hg1 K2 63.48(4) . 2_655 ?
Se2 Hg1 K2 66.62(4) . 4_576 ?
Se2 Hg1 K2 59.74(4) 4_576 4_576 ?
K2 Hg1 K2 106.18(3) 4_576 3_676 ?
K2 Hg1 K2 61.277(17) 2_655 3_676 ?
K2 Hg1 K2 102.12(4) 4_576 2_655 ?
Hg1 Se1 K1 99.12(5) . 4_585 ?
Hg1 Se1 K1 126.77(5) . 2_746 ?
Hg1 Se1 K1 150.80(6) . . ?
Hg1 Se1 K2 76.88(5) . 2_655 ?
Hg1 Se1 K2 78.79(5) . 3_676 ?
K1 Se1 K1 76.05(7) 2_746 4_585 ?
K1 Se1 K1 88.65(6) . 4_585 ?
K1 Se1 K1 82.40(4) . 2_746 ?
K1 Se1 K2 80.12(6) . 3_676 ?
K2 Se1 K1 148.28(6) 2_655 2_746 ?
K2 Se1 K1 76.94(6) 2_655 . ?
K2 Se1 K1 130.22(6) 3_676 2_746 ?
K2 Se1 K1 79.64(6) 2_655 4_585 ?
K2 Se1 K1 148.74(6) 3_676 4_585 ?
K2 Se1 K2 69.45(4) 2_655 3_676 ?
Hg1 Se2 Hg1 102.77(3) 4_575 . ?
Hg1 Se2 K2 70.16(4) . 4_576 ?
Hg1 Se2 K2 73.12(4) . 2_655 ?
Hg1 Se2 K2 148.78(6) 4_575 2_655 ?
Hg1 Se2 K2 75.78(5) 4_575 . ?
Hg1 Se2 K2 97.93(4) 4_575 4_576 ?
Hg1 Se2 K2 97.09(5) 4_575 3_675 ?
Hg1 Se2 K2 134.90(5) . 3_675 ?
Hg1 Se2 K2 138.62(6) . . ?
K2 Se2 K2 69.13(2) 3_675 2_655 ?
K2 Se2 K2 109.01(5) 2_655 4_576 ?
K2 Se2 K2 146.00(4) 3_675 4_576 ?
K2 Se2 K2 85.33(6) . 3_675 ?
K2 Se2 K2 69.17(4) . 4_576 ?
K2 Se2 K2 128.12(6) . 2_655 ?
Se1 K1 Se1 128.07(8) . 2_756 ?
Se1 K1 Se1 92.18(6) . 4_586 ?
Se1 K1 Se1 103.95(7) 2_756 4_586 ?
Se1 K1 K1 103.24(8) 4_586 2_746 ?
Se1 K1 K1 99.76(7) 4_586 2_756 ?
Se1 K1 K1 167.96(11) . 2_756 ?
Se1 K1 K1 51.53(6) 4_586 3_787 ?
Se1 K1 K1 50.25(3) . 2_746 ?
Se1 K1 K1 47.35(6) 2_756 2_756 ?
Se1 K1 K1 77.91(8) 2_756 2_746 ?
Se1 K1 K1 121.90(10) . 3_787 ?
Se1 K1 K1 52.43(5) 2_756 3_787 ?
Se1 K1 K2 51.39(5) . 2_655 ?
Se1 K1 K2 146.87(8) 2_756 3_676 ?
Se1 K1 K2 48.10(4) 4_586 3_676 ?
Se1 K1 K2 51.44(5) . 3_676 ?
Se1 K1 K2 98.20(7) 4_586 2_655 ?
Se1 K1 K2 157.80(8) 2_756 2_655 ?
Se1 K1 O1 72.67(14) 2_756 4_596 ?
Se1 K1 O1 150.28(16) . 4_596 ?
Se1 K1 O1 77.05(14) . 2_746 ?
K1 K1 K1 91.04(10) 3_787 2_746 ?
K1 K1 K1 65.91(7) 3_787 2_756 ?
K1 K1 K1 124.28(12) 2_756 2_746 ?
K1 K1 K2 97.48(9) 3_787 3_676 ?
K2 K1 K1 98.57(6) 2_655 2_746 ?
K2 K1 K1 139.68(8) 3_676 2_756 ?
K2 K1 K1 127.31(9) 2_655 2_756 ?
K2 K1 K1 90.75(6) 3_676 2_746 ?
K2 K1 K1 149.70(11) 2_655 3_787 ?
K2 K1 K2 54.00(4) 2_655 3_676 ?
O1 K1 Se1 61.52(15) 2_746 2_756 ?
O1 K1 Se1 81.50(18) 3_786 . ?
O1 K1 Se1 150.13(18) 3_786 4_586 ?
O1 K1 Se1 129.81(18) . 4_586 ?
O1 K1 Se1 81.50(17) . 2_756 ?
O1 K1 Se1 123.90(18) . . ?
O1 K1 Se1 73.91(16) 2_746 4_586 ?
O1 K1 Se1 59.70(14) 4_596 4_586 ?
O1 K1 Se1 60.24(16) 3_786 2_756 ?
O1 K1 K1 126.3(2) . 2_746 ?
O1 K1 K1 52.34(16) 2_746 3_787 ?
O1 K1 K1 107.93(18) 3_786 3_787 ?
O1 K1 K1 50.93(18) 3_786 2_746 ?
O1 K1 K1 139.87(17) 4_596 2_746 ?
O1 K1 K1 49.28(13) 4_596 3_787 ?
O1 K1 K1 104.69(16) 2_746 2_756 ?
O1 K1 K1 39.18(15) 2_746 2_746 ?
O1 K1 K1 48.00(16) . 2_756 ?
O1 K1 K1 113.80(18) . 3_787 ?
O1 K1 K1 41.60(14) 4_596 2_756 ?
O1 K1 K1 87.33(19) 3_786 2_756 ?
O1 K1 K2 132.91(18) 3_786 3_676 ?
O1 K1 K2 127.86(15) 2_746 2_655 ?
O1 K1 K2 83.25(17) . 2_655 ?
O1 K1 K2 118.73(15) 4_596 2_655 ?
O1 K1 K2 128.57(18) . 3_676 ?
O1 K1 K2 90.09(15) 2_746 3_676 ?
O1 K1 K2 100.33(17) 3_786 2_655 ?
O1 K1 K2 99.18(15) 4_596 3_676 ?
O1 K1 O1 127.5(2) 3_786 4_596 ?
O1 K1 O1 75.8(3) . 3_786 ?
O1 K1 O1 75.62(6) . 4_596 ?
O1 K1 O1 76.23(17) 3_786 2_746 ?
O1 K1 O1 101.62(19) 2_746 4_596 ?
O1 K1 O1 141.34(13) . 2_746 ?
Hg1 K2 Hg1 77.88(4) 4_575 2_645 ?
Hg1 K2 Hg1 101.11(5) 4_575 3_676 ?
Hg1 K2 Hg1 150.38(7) 2_645 3_676 ?
Hg1 K2 K1 95.02(6) 3_676 2_645 ?
Hg1 K2 K1 93.16(6) 2_645 2_645 ?
Hg1 K2 K1 160.82(8) 4_575 2_645 ?
Hg1 K2 K2 61.87(6) 2_645 4_575 ?
Hg1 K2 K2 94.69(7) 2_645 4_576 ?
Hg1 K2 K2 77.54(4) 4_575 4_576 ?
Hg1 K2 K2 94.58(5) 4_575 4_575 ?
Se1 K2 Hg1 119.83(6) 2_645 4_575 ?
Se1 K2 Hg1 118.20(6) 3_676 2_645 ?
Se1 K2 Hg1 40.03(3) 3_676 3_676 ?
Se1 K2 Hg1 42.27(3) 2_645 2_645 ?
Se1 K2 Hg1 132.57(7) 2_645 3_676 ?
Se1 K2 Hg1 127.84(7) 3_676 4_575 ?
Se1 K2 Se1 93.20(6) 2_645 3_676 ?
Se1 K2 Se2 76.45(5) 2_645 2_645 ?
Se1 K2 Se2 168.53(7) 3_676 4_575 ?
Se1 K2 Se2 88.20(5) 2_645 4_575 ?
Se1 K2 Se2 103.39(6) 2_645 3_675 ?
Se1 K2 K1 71.35(6) 3_676 2_645 ?
Se1 K2 K1 51.67(5) 2_645 2_645 ?
Se1 K2 K2 107.35(7) 2_645 4_576 ?
Se1 K2 K2 57.25(5) 2_645 4_575 ?
Se1 K2 K2 53.29(4) 3_676 4_576 ?
Se1 K2 K2 137.45(4) 3_676 4_575 ?
Se2 K2 Hg1 56.91(4) . 3_676 ?
Se2 K2 Hg1 118.45(6) . 2_645 ?
Se2 K2 Hg1 56.76(4) 4_575 2_645 ?
Se2 K2 Hg1 43.40(3) 2_645 2_645 ?
Se2 K2 Hg1 58.05(4) 2_645 4_575 ?
Se2 K2 Hg1 91.60(5) 3_675 3_676 ?
Se2 K2 Hg1 43.22(3) 4_575 4_575 ?
Se2 K2 Hg1 110.77(6) 2_645 3_676 ?
Se2 K2 Hg1 99.30(6) 3_675 4_575 ?
Se2 K2 Hg1 44.49(3) . 4_575 ?
Se2 K2 Hg1 139.13(6) 4_575 3_676 ?
Se2 K2 Hg1 117.91(6) 3_675 2_645 ?
Se2 K2 Se1 90.66(6) . 3_676 ?
Se2 K2 Se1 98.26(6) 2_645 3_676 ?
Se2 K2 Se1 158.62(7) . 2_645 ?
Se2 K2 Se1 111.59(6) 3_675 3_676 ?
Se2 K2 Se2 71.00(5) 2_645 4_575 ?
Se2 K2 Se2 150.05(8) 3_675 2_645 ?
Se2 K2 Se2 79.06(5) 3_675 4_575 ?
Se2 K2 Se2 94.67(6) . 3_675 ?
Se2 K2 Se2 82.19(5) . 2_645 ?
Se2 K2 Se2 84.03(6) . 4_575 ?
Se2 K2 K1 148.34(7) . 2_645 ?
Se2 K2 K1 125.10(7) 2_645 2_645 ?
Se2 K2 K1 117.81(7) 4_575 2_645 ?
Se2 K2 K1 69.70(5) 3_675 2_645 ?
Se2 K2 K2 54.35(6) 2_645 4_576 ?
Se2 K2 K2 56.53(5) 3_675 4_575 ?
Se2 K2 K2 146.10(8) 3_675 4_576 ?
Se2 K2 K2 128.45(5) . 4_575 ?
Se2 K2 K2 102.64(8) 2_645 4_575 ?
Se2 K2 K2 115.48(6) 4_575 4_576 ?
Se2 K2 K2 51.64(4) 4_575 4_575 ?
Se2 K2 K2 59.19(4) . 4_576 ?
K2 K2 Hg1 56.85(4) 4_576 3_676 ?
K2 K2 Hg1 146.53(8) 4_575 3_676 ?
K2 K2 K1 120.50(5) 4_576 2_645 ?
K2 K2 K1 66.28(5) 4_575 2_645 ?
K2 K2 K2 156.50(12) 4_576 4_575 ?
K1 O1 K1 98.4(2) 3_786 2_756 ?
K1 O1 K1 166.4(3) . 4_595 ?
K1 O1 K1 92.8(2) . 2_756 ?
K1 O1 K1 87.5(2) 3_786 4_595 ?
K1 O1 K1 78.38(19) 2_756 4_595 ?
K1 O1 K1 104.2(3) . 3_786 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT306_Compound4           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: Solvent water. H atom assignment not feasible. 
;
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1430785'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K6 O2 Se6 Tl2'
_chemical_formula_sum            'K6 O2 Se6 Tl2'
_chemical_formula_weight         1149.10
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6343(9)
_cell_length_b                   8.3256(10)
_cell_length_c                   8.4777(10)
_cell_angle_alpha                94.535(10)
_cell_angle_beta                 103.250(9)
_cell_angle_gamma                108.831(9)
_cell_volume                     489.53(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.849
_exptl_absorpt_correction_T_max  0.4403
_exptl_absorpt_correction_T_min  0.0607
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.805
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3592
_diffrn_reflns_point_group_measured_fraction_full 0.805
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.713
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1471
_reflns_number_total             1696
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.872
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.430
_refine_ls_extinction_coef       0.0045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1140P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tl1 Tl 0.03837(7) 0.63687(6) 0.68988(6) 0.0296(3) Uani 1 1 d . . . . .
Se1 Se 0.3047(2) 0.66876(17) 0.95496(18) 0.0316(4) Uani 1 1 d . . . . .
Se2 Se 0.2082(2) 0.68366(17) 0.44053(18) 0.0309(4) Uani 1 1 d . . . . .
Se3 Se -0.1671(2) 0.82714(17) 0.71399(18) 0.0315(4) Uani 1 1 d . . . . .
O1 O -0.7706(15) 1.1284(13) 0.6736(13) 0.034(2) Uani 1 1 d . . . . .
K1 K -0.4889(5) 0.9879(4) 0.7549(4) 0.0332(7) Uani 1 1 d . . . . .
K2 K -0.0543(5) 0.7504(4) 1.0949(4) 0.0347(7) Uani 1 1 d . . . . .
K3 K -0.5262(5) 0.4645(4) 0.7075(4) 0.0346(7) 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
Tl1 Tl1 3.6078(11) 2_566 ?
Tl1 Se1 2.5918(15) . ?
Tl1 Se2 2.7132(15) . ?
Tl1 Se2 2.6876(15) 2_566 ?
Tl1 Se3 2.5905(15) . ?
Tl1 K1 3.727(3) 1_655 ?
Tl1 K2 3.770(3) . ?
Tl1 K2 3.850(3) 2_567 ?
Tl1 K3 4.122(3) . ?
Tl1 K3 4.328(3) 2_466 ?
Tl1 K3 4.002(3) 1_655 ?
Se1 K1 3.303(4) 2_577 ?
Se1 K1 3.414(3) 1_655 ?
Se1 K2 3.332(3) 2_567 ?
Se1 K2 3.456(4) . ?
Se1 K3 3.325(4) 1_655 ?
Se1 K3 3.431(4) 2_567 ?
Se2 Tl1 2.6876(15) 2_566 ?
Se2 K1 3.345(4) 1_655 ?
Se2 K1 3.658(3) 2_576 ?
Se2 K2 3.346(4) 1_554 ?
Se2 K3 3.475(4) 2_566 ?
Se2 K3 3.675(4) 1_655 ?
Se3 K1 3.223(4) . ?
Se3 K2 3.444(4) 2_577 ?
Se3 K2 3.314(4) . ?
Se3 K3 3.346(3) . ?
Se3 K3 3.908(4) 2_466 ?
O1 K1 2.746(11) . ?
O1 K2 2.901(12) 2_477 ?
O1 K3 2.766(11) 1_565 ?
K1 Tl1 3.727(3) 1_455 ?
K1 Se1 3.303(4) 2_577 ?
K1 Se1 3.414(3) 1_455 ?
K1 Se2 3.345(4) 1_455 ?
K1 Se2 3.658(3) 2_576 ?
K1 K1 4.309(6) 2_476 ?
K1 K1 4.190(6) 2_477 ?
K1 K2 3.857(5) 2_577 ?
K1 K3 4.113(4) 1_565 ?
K1 K3 4.254(4) . ?
K2 Tl1 3.850(3) 2_567 ?
K2 Se1 3.332(3) 2_567 ?
K2 Se2 3.346(4) 1_556 ?
K2 Se3 3.444(4) 2_577 ?
K2 O1 2.901(12) 2_477 ?
K2 K1 3.857(5) 2_577 ?
K2 K2 4.472(6) 2_577 ?
K2 K3 4.151(5) . ?
K2 K3 3.937(4) 2_467 ?
K3 Tl1 4.002(3) 1_455 ?
K3 Se1 3.325(4) 1_455 ?
K3 Se1 3.431(4) 2_567 ?
K3 Se2 3.675(4) 1_455 ?
K3 Se2 3.475(4) 2_566 ?
K3 Se3 3.908(4) 2_466 ?
K3 O1 2.766(11) 1_545 ?
K3 K1 4.113(4) 1_545 ?
K3 K2 3.937(4) 2_467 ?
K3 K3 3.703(6) 2_466 ?

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
Tl1 Tl1 K1 106.24(6) 2_566 1_655 ?
Tl1 Tl1 K2 155.09(5) 2_566 . ?
Tl1 Tl1 K2 87.01(5) 2_566 2_567 ?
Tl1 Tl1 K3 69.10(5) 2_566 1_655 ?
Tl1 Tl1 K3 59.76(5) 2_566 2_466 ?
Tl1 Tl1 K3 96.28(5) 2_566 . ?
Se1 Tl1 Tl1 123.87(4) . 2_566 ?
Se1 Tl1 Se2 107.25(5) . . ?
Se1 Tl1 Se2 116.66(5) . 2_566 ?
Se1 Tl1 K1 62.38(6) . 1_655 ?
Se1 Tl1 K2 62.62(6) . . ?
Se1 Tl1 K2 58.46(6) . 2_567 ?
Se1 Tl1 K3 55.73(6) . 1_655 ?
Se1 Tl1 K3 170.13(5) . 2_466 ?
Se1 Tl1 K3 118.48(6) . . ?
Se2 Tl1 Tl1 47.78(3) . 2_566 ?
Se2 Tl1 Tl1 48.39(3) 2_566 2_566 ?
Se2 Tl1 Se2 96.17(4) 2_566 . ?
Se2 Tl1 K1 151.36(6) 2_566 1_655 ?
Se2 Tl1 K1 60.16(6) . 1_655 ?
Se2 Tl1 K2 157.12(6) . . ?
Se2 Tl1 K2 58.38(6) 2_566 2_567 ?
Se2 Tl1 K2 106.70(6) 2_566 . ?
Se2 Tl1 K2 116.74(6) . 2_567 ?
Se2 Tl1 K3 88.87(6) 2_566 1_655 ?
Se2 Tl1 K3 57.64(5) 2_566 2_466 ?
Se2 Tl1 K3 133.48(6) . . ?
Se2 Tl1 K3 81.98(5) . 2_466 ?
Se2 Tl1 K3 56.78(6) 2_566 . ?
Se2 Tl1 K3 62.95(6) . 1_655 ?
Se3 Tl1 Tl1 121.57(4) . 2_566 ?
Se3 Tl1 Se1 114.53(5) . . ?
Se3 Tl1 Se2 114.15(5) . . ?
Se3 Tl1 Se2 106.85(5) . 2_566 ?
Se3 Tl1 K1 98.17(6) . 1_655 ?
Se3 Tl1 K2 128.04(6) . 2_567 ?
Se3 Tl1 K2 59.41(6) . . ?
Se3 Tl1 K3 63.02(6) . 2_466 ?
Se3 Tl1 K3 164.28(6) . 1_655 ?
Se3 Tl1 K3 54.15(6) . . ?
K1 Tl1 K2 97.85(7) 1_655 . ?
K1 Tl1 K2 115.34(7) 1_655 2_567 ?
K1 Tl1 K3 66.67(7) 1_655 1_655 ?
K1 Tl1 K3 126.82(7) 1_655 2_466 ?
K1 Tl1 K3 151.32(7) 1_655 . ?
K2 Tl1 K2 76.86(8) . 2_567 ?
K2 Tl1 K3 110.02(7) . 2_466 ?
K2 Tl1 K3 82.80(7) 2_567 . ?
K2 Tl1 K3 116.57(7) . 1_655 ?
K2 Tl1 K3 63.28(7) . . ?
K2 Tl1 K3 60.15(7) 2_567 1_655 ?
K2 Tl1 K3 114.64(7) 2_567 2_466 ?
K3 Tl1 K3 139.98(8) 1_655 . ?
K3 Tl1 K3 128.86(4) 1_655 2_466 ?
K3 Tl1 K3 51.91(8) . 2_466 ?
Tl1 Se1 K1 123.46(8) . 2_577 ?
Tl1 Se1 K1 75.34(7) . 1_655 ?
Tl1 Se1 K2 75.62(7) . . ?
Tl1 Se1 K2 80.01(7) . 2_567 ?
Tl1 Se1 K3 84.17(7) . 1_655 ?
Tl1 Se1 K3 155.46(7) . 2_567 ?
K1 Se1 K1 77.17(9) 2_577 1_655 ?
K1 Se1 K2 139.50(9) 2_577 2_567 ?
K1 Se1 K2 110.71(8) 1_655 . ?
K1 Se1 K2 69.55(8) 2_577 . ?
K1 Se1 K3 135.80(9) 2_577 1_655 ?
K1 Se1 K3 127.61(9) 1_655 2_567 ?
K1 Se1 K3 75.27(8) 2_577 2_567 ?
K2 Se1 K1 143.33(9) 2_567 1_655 ?
K2 Se1 K2 88.48(8) 2_567 . ?
K2 Se1 K3 75.72(8) 2_567 2_567 ?
K3 Se1 K1 78.29(8) 1_655 1_655 ?
K3 Se1 K2 154.44(9) 1_655 . ?
K3 Se1 K2 99.99(9) 2_567 . ?
K3 Se1 K2 72.52(8) 1_655 2_567 ?
K3 Se1 K3 91.88(9) 1_655 2_567 ?
Tl1 Se2 Tl1 83.83(4) 2_566 . ?
Tl1 Se2 K1 75.13(6) . 1_655 ?
Tl1 Se2 K1 143.44(7) . 2_576 ?
Tl1 Se2 K1 129.67(7) 2_566 2_576 ?
Tl1 Se2 K1 152.95(7) 2_566 1_655 ?
Tl1 Se2 K2 115.56(8) . 1_554 ?
Tl1 Se2 K2 78.46(7) 2_566 1_554 ?
Tl1 Se2 K3 84.21(6) 2_566 1_655 ?
Tl1 Se2 K3 75.94(6) . 1_655 ?
Tl1 Se2 K3 137.15(7) . 2_566 ?
Tl1 Se2 K3 82.91(6) 2_566 2_566 ?
K1 Se2 K1 75.81(9) 1_655 2_576 ?
K1 Se2 K2 125.92(9) 1_655 1_554 ?
K1 Se2 K3 101.03(9) 1_655 2_566 ?
K1 Se2 K3 116.47(8) 2_576 1_655 ?
K1 Se2 K3 74.44(8) 1_655 1_655 ?
K2 Se2 K1 66.66(8) 1_554 2_576 ?
K2 Se2 K3 157.68(9) 1_554 1_655 ?
K2 Se2 K3 101.31(9) 1_554 2_566 ?
K3 Se2 K1 70.38(8) 2_566 2_576 ?
K3 Se2 K3 62.31(9) 2_566 1_655 ?
Tl1 Se3 K1 167.55(8) . . ?
Tl1 Se3 K2 78.30(7) . . ?
Tl1 Se3 K2 119.64(8) . 2_577 ?
Tl1 Se3 K3 86.98(7) . . ?
Tl1 Se3 K3 80.77(6) . 2_466 ?
K1 Se3 K2 97.01(9) . . ?
K1 Se3 K2 70.60(8) . 2_577 ?
K1 Se3 K3 94.69(8) . 2_466 ?
K1 Se3 K3 80.71(9) . . ?
K2 Se3 K2 82.84(8) . 2_577 ?
K2 Se3 K3 77.11(9) . . ?
K2 Se3 K3 142.99(8) 2_577 2_466 ?
K2 Se3 K3 133.61(8) . 2_466 ?
K3 Se3 K2 142.49(9) . 2_577 ?
K3 Se3 K3 60.81(9) . 2_466 ?
K1 O1 K2 124.7(4) . 2_477 ?
K1 O1 K3 96.5(3) . 1_565 ?
K3 O1 K2 88.0(3) 1_565 2_477 ?
Tl1 K1 K1 97.54(11) 1_455 2_476 ?
Tl1 K1 K1 81.93(9) 1_455 2_477 ?
Tl1 K1 K2 161.34(10) 1_455 2_577 ?
Tl1 K1 K3 114.19(9) 1_455 1_565 ?
Tl1 K1 K3 59.76(6) 1_455 . ?
Se1 K1 Tl1 42.28(4) 1_455 1_455 ?
Se1 K1 Tl1 125.92(10) 2_577 1_455 ?
Se1 K1 Se1 102.83(9) 2_577 1_455 ?
Se1 K1 Se2 172.20(11) 1_455 2_576 ?
Se1 K1 Se2 161.98(12) 2_577 1_455 ?
Se1 K1 Se2 77.05(7) 2_577 2_576 ?
Se1 K1 K1 133.21(13) 1_455 2_476 ?
Se1 K1 K1 123.23(12) 2_577 2_476 ?
Se1 K1 K1 50.23(7) 1_455 2_477 ?
Se1 K1 K1 52.60(7) 2_577 2_477 ?
Se1 K1 K2 120.47(10) 1_455 2_577 ?
Se1 K1 K2 57.10(8) 2_577 2_577 ?
Se1 K1 K3 133.43(10) 1_455 1_565 ?
Se1 K1 K3 53.78(7) 2_577 1_565 ?
Se1 K1 K3 137.60(11) 2_577 . ?
Se1 K1 K3 49.93(6) 1_455 . ?
Se2 K1 Tl1 143.58(10) 2_576 1_455 ?
Se2 K1 Tl1 44.71(5) 1_455 1_455 ?
Se2 K1 Se1 78.39(7) 1_455 1_455 ?
Se2 K1 Se2 104.19(9) 1_455 2_576 ?
Se2 K1 K1 55.37(7) 1_455 2_476 ?
Se2 K1 K1 48.82(7) 2_576 2_476 ?
Se2 K1 K1 125.85(12) 1_455 2_477 ?
Se2 K1 K1 129.10(12) 2_576 2_477 ?
Se2 K1 K2 137.85(11) 1_455 2_577 ?
Se2 K1 K2 52.80(7) 2_576 2_577 ?
Se2 K1 K3 112.31(10) 1_455 1_565 ?
Se2 K1 K3 56.32(7) 1_455 . ?
Se2 K1 K3 125.29(10) 2_576 . ?
Se2 K1 K3 52.73(6) 2_576 1_565 ?
Se3 K1 Tl1 110.07(9) . 1_455 ?
Se3 K1 Se1 111.02(10) . 2_577 ?
Se3 K1 Se1 92.35(8) . 1_455 ?
Se3 K1 Se2 86.78(8) . 1_455 ?
Se3 K1 Se2 80.52(8) . 2_576 ?
Se3 K1 K1 79.43(10) . 2_476 ?
Se3 K1 K1 108.43(12) . 2_477 ?
Se3 K1 K2 57.38(8) . 2_577 ?
Se3 K1 K3 50.91(6) . . ?
Se3 K1 K3 132.00(10) . 1_565 ?
O1 K1 Tl1 72.3(2) . 1_455 ?
O1 K1 Se1 80.8(2) . 2_577 ?
O1 K1 Se1 101.4(2) . 1_455 ?
O1 K1 Se2 81.3(2) . 1_455 ?
O1 K1 Se2 86.3(2) . 2_576 ?
O1 K1 Se3 159.5(3) . . ?
O1 K1 K1 80.1(2) . 2_476 ?
O1 K1 K1 92.0(3) . 2_477 ?
O1 K1 K2 124.6(2) . 2_577 ?
O1 K1 K3 130.4(2) . . ?
O1 K1 K3 41.9(2) . 1_565 ?
K1 K1 K1 171.85(17) 2_477 2_476 ?
K1 K1 K3 93.30(10) 2_477 . ?
K2 K1 K1 89.14(11) 2_577 2_477 ?
K2 K1 K1 93.57(11) 2_577 2_476 ?
K2 K1 K3 104.77(9) 2_577 . ?
K2 K1 K3 82.83(9) 2_577 1_565 ?
K3 K1 K1 95.41(11) 1_565 2_477 ?
K3 K1 K1 77.34(10) 1_565 2_476 ?
K3 K1 K1 93.43(11) . 2_476 ?
K3 K1 K3 168.54(13) 1_565 . ?
Tl1 K2 Tl1 103.14(8) . 2_567 ?
Tl1 K2 K1 86.01(8) . 2_577 ?
Tl1 K2 K1 96.68(9) 2_567 2_577 ?
Tl1 K2 K2 168.14(14) 2_567 2_577 ?
Tl1 K2 K2 78.34(9) . 2_577 ?
Tl1 K2 K3 61.85(7) 2_567 2_467 ?
Tl1 K2 K3 62.50(7) . . ?
Tl1 K2 K3 132.61(10) . 2_467 ?
Tl1 K2 K3 94.70(8) 2_567 . ?
Se1 K2 Tl1 41.75(5) . . ?
Se1 K2 Tl1 81.70(7) . 2_567 ?
Se1 K2 Tl1 41.53(4) 2_567 2_567 ?
Se1 K2 Tl1 84.54(8) 2_567 . ?
Se1 K2 Se1 91.52(8) 2_567 . ?
Se1 K2 Se2 84.59(8) 2_567 1_556 ?
Se1 K2 Se3 158.53(12) 2_567 2_577 ?
Se1 K2 K1 53.35(7) . 2_577 ?
Se1 K2 K1 132.44(11) 2_567 2_577 ?
Se1 K2 K2 149.53(15) 2_567 2_577 ?
Se1 K2 K2 92.22(10) . 2_577 ?
Se1 K2 K3 53.66(7) 2_567 2_467 ?
Se1 K2 K3 99.48(9) . . ?
Se1 K2 K3 141.65(10) . 2_467 ?
Se1 K2 K3 53.23(7) 2_567 . ?
Se2 K2 Tl1 43.16(5) 1_556 2_567 ?
Se2 K2 Tl1 119.50(10) 1_556 . ?
Se2 K2 Se1 79.37(8) 1_556 . ?
Se2 K2 Se3 82.09(8) 1_556 2_577 ?
Se2 K2 K1 60.54(8) 1_556 2_577 ?
Se2 K2 K2 125.80(13) 1_556 2_577 ?
Se2 K2 K3 81.54(9) 1_556 2_467 ?
Se2 K2 K3 137.82(10) 1_556 . ?
Se3 K2 Tl1 42.29(5) . . ?
Se3 K2 Tl1 137.75(10) . 2_567 ?
Se3 K2 Tl1 116.71(9) 2_577 . ?
Se3 K2 Tl1 123.95(10) 2_577 2_567 ?
Se3 K2 Se1 102.43(9) 2_577 . ?
Se3 K2 Se1 80.13(8) . . ?
Se3 K2 Se1 101.30(10) . 2_567 ?
Se3 K2 Se2 158.81(12) . 1_556 ?
Se3 K2 Se3 97.16(8) . 2_577 ?
Se3 K2 K1 102.32(10) . 2_577 ?
Se3 K2 K1 52.02(7) 2_577 2_577 ?
Se3 K2 K2 47.33(7) 2_577 2_577 ?
Se3 K2 K2 49.83(7) . 2_577 ?
Se3 K2 K3 51.79(7) . . ?
Se3 K2 K3 118.43(11) . 2_467 ?
Se3 K2 K3 107.49(10) 2_577 2_467 ?
Se3 K2 K3 137.64(11) 2_577 . ?
O1 K2 Tl1 159.2(2) 2_477 . ?
O1 K2 Tl1 92.1(2) 2_477 2_567 ?
O1 K2 Se1 157.4(2) 2_477 . ?
O1 K2 Se1 98.2(2) 2_477 2_567 ?
O1 K2 Se2 81.3(2) 2_477 1_556 ?
O1 K2 Se3 63.2(2) 2_477 2_577 ?
O1 K2 Se3 117.4(2) 2_477 . ?
O1 K2 K1 106.5(2) 2_477 2_577 ?
O1 K2 K2 89.7(2) 2_477 2_577 ?
O1 K2 K3 102.7(2) 2_477 . ?
O1 K2 K3 44.6(2) 2_477 2_467 ?
K1 K2 K2 71.59(10) 2_577 2_577 ?
K1 K2 K3 148.22(11) 2_577 . ?
K1 K2 K3 137.34(11) 2_577 2_467 ?
K3 K2 K2 96.35(11) . 2_577 ?
K3 K2 K2 125.76(13) 2_467 2_577 ?
K3 K2 K3 73.74(9) 2_467 . ?
Tl1 K3 Tl1 139.98(8) 1_455 . ?
Tl1 K3 K1 131.31(9) 1_455 1_545 ?
Se1 K3 Tl1 78.08(7) 2_567 . ?
Se1 K3 Tl1 123.38(9) 1_455 . ?
Se1 K3 Tl1 124.18(9) 2_567 1_455 ?
Se1 K3 Tl1 40.11(5) 1_455 1_455 ?
Se1 K3 Se1 88.12(9) 1_455 2_567 ?
Se1 K3 Se2 75.04(7) 1_455 1_455 ?
Se1 K3 Se2 160.30(12) 1_455 2_566 ?
Se1 K3 Se2 162.99(11) 2_567 1_455 ?
Se1 K3 Se2 77.96(8) 2_567 2_566 ?
Se1 K3 Se3 125.82(9) 2_567 2_466 ?
Se1 K3 Se3 91.79(9) 1_455 . ?
Se1 K3 Se3 124.59(10) 1_455 2_466 ?
Se1 K3 K1 123.25(10) 1_455 1_545 ?
Se1 K3 K1 50.95(7) 2_567 1_545 ?
Se1 K3 K2 53.82(7) 1_455 2_467 ?
Se1 K3 K2 76.32(8) 2_567 2_467 ?
Se1 K3 K3 128.85(14) 1_455 2_466 ?
Se1 K3 K3 138.87(15) 2_567 2_466 ?
Se2 K3 Tl1 109.03(8) 1_455 . ?
Se2 K3 Tl1 157.47(10) 2_566 1_455 ?
Se2 K3 Tl1 40.31(4) 2_566 . ?
Se2 K3 Tl1 41.11(4) 1_455 1_455 ?
Se2 K3 Se2 117.69(9) 2_566 1_455 ?
Se2 K3 Se3 75.10(7) 2_566 2_466 ?
Se2 K3 Se3 67.90(6) 1_455 2_466 ?
Se2 K3 K1 142.09(10) 1_455 1_545 ?
Se2 K3 K1 56.89(7) 2_566 1_545 ?
Se2 K3 K2 95.11(9) 1_455 2_467 ?
Se2 K3 K2 133.47(10) 2_566 2_467 ?
Se2 K3 K3 56.20(9) 1_455 2_466 ?
Se2 K3 K3 61.49(9) 2_566 2_466 ?
Se3 K3 Tl1 101.43(8) . 1_455 ?
Se3 K3 Tl1 38.87(4) . . ?
Se3 K3 Tl1 86.74(7) 2_466 1_455 ?
Se3 K3 Tl1 107.16(8) 2_466 . ?
Se3 K3 Se1 98.62(9) . 2_567 ?
Se3 K3 Se2 79.85(7) . 1_455 ?
Se3 K3 Se2 76.82(7) . 2_566 ?
Se3 K3 Se3 119.19(9) . 2_466 ?
Se3 K3 K1 126.98(10) . 1_545 ?
Se3 K3 K1 74.99(7) 2_466 1_545 ?
Se3 K3 K2 145.00(11) . 2_467 ?
Se3 K3 K2 89.67(8) 2_466 2_467 ?
Se3 K3 K3 67.12(9) . 2_466 ?
O1 K3 Tl1 91.0(2) 1_545 1_455 ?
O1 K3 Tl1 128.1(2) 1_545 . ?
O1 K3 Se1 101.2(3) 1_545 1_455 ?
O1 K3 Se1 78.3(2) 1_545 2_567 ?
O1 K3 Se2 107.0(2) 1_545 1_455 ?
O1 K3 Se2 89.7(2) 1_545 2_566 ?
O1 K3 Se3 55.7(2) 1_545 2_466 ?
O1 K3 Se3 166.5(3) 1_545 . ?
O1 K3 K1 41.6(2) 1_545 1_545 ?
O1 K3 K2 47.4(2) 1_545 2_467 ?
O1 K3 K3 106.5(3) 1_545 2_466 ?
K1 K3 Tl1 88.71(8) 1_545 . ?
K2 K3 Tl1 154.31(10) 2_467 . ?
K2 K3 Tl1 58.00(6) 2_467 1_455 ?
K2 K3 K1 76.83(8) 2_467 1_545 ?
K3 K3 Tl1 66.92(9) 2_466 . ?
K3 K3 Tl1 96.84(12) 2_466 1_455 ?
K3 K3 Se3 52.08(9) 2_466 2_466 ?
K3 K3 K1 105.68(13) 2_466 1_545 ?
K3 K3 K2 137.23(15) 2_466 2_467 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT306_Compound5           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: Solvent water. H atom assignment not feasible. 
;
_vrf_PLAT019_Compound5           
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.989 Report
RESPONSE: Large number of overlap due to twinning
;
####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1430786'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 K10 O6 Se6 Tl2'
_chemical_formula_sum            'C2 K10 O6 Se6 Tl2'
_chemical_formula_weight         1393.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2063(7)
_cell_length_b                   8.6457(8)
_cell_length_c                   10.6249(10)
_cell_angle_alpha                70.120(7)
_cell_angle_beta                 88.516(8)
_cell_angle_gamma                79.234(8)
_cell_volume                     611.06(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.824
_exptl_absorpt_correction_T_max  0.3569
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.664
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2449
_reflns_number_total             2570
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.761
_refine_diff_density_min         -5.063
_refine_diff_density_rms         0.598
_refine_ls_extinction_coef       0.0095(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.094
_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)+(0.1262P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tl1 Tl 0.02090(5) 0.13632(4) 0.09886(3) 0.0244(3) Uani 1 1 d . . . . .
Se2 Se 0.19145(15) -0.18010(12) 0.11638(11) 0.0250(3) Uani 1 1 d . . . . .
Se3 Se -0.15368(15) 0.12114(12) 0.31690(11) 0.0259(3) Uani 1 1 d . . . . .
Se1 Se 0.29594(15) 0.29895(12) 0.05377(11) 0.0253(3) Uani 1 1 d . . . . .
K2 K 0.0094(3) 0.5053(3) -0.2151(2) 0.0250(5) Uani 1 1 d . . . . .
K4 K 0.1137(4) -0.2954(3) 0.4423(3) 0.0293(5) Uani 1 1 d . . . . .
K5 K 0.3176(4) 0.0857(3) 0.3919(2) 0.0290(5) Uani 1 1 d . . . . .
K3 K 0.5113(3) -0.5303(3) 0.2387(3) 0.0289(5) Uani 1 1 d . . . . .
K1 K 0.3843(3) 0.0806(3) -0.1662(2) 0.0271(5) Uani 1 1 d . . . . .
O3 O 0.5163(11) -0.2253(9) 0.4408(8) 0.0289(17) Uani 1 1 d . . . . .
O2 O 0.2360(11) 0.3864(9) 0.4276(8) 0.0269(16) Uani 1 1 d . . . . .
O1 O 0.7320(11) -0.3911(9) 0.3644(8) 0.0286(16) Uani 1 1 d . . . . .
C1 C 0.6640(15) -0.3375(12) 0.4578(10) 0.023(2) 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
Tl1 Tl1 3.7049(7) 2 ?
Tl1 Se2 2.7273(11) . ?
Tl1 Se2 2.6629(10) 2 ?
Tl1 Se3 2.5828(12) . ?
Tl1 Se1 2.5824(11) . ?
Tl1 K2 3.676(2) 2_565 ?
Tl1 K2 3.740(2) . ?
Tl1 K4 4.199(2) . ?
Tl1 K5 3.677(2) . ?
Tl1 K1 4.318(2) 2_655 ?
Tl1 K1 3.885(3) . ?
Tl1 K1 3.686(2) 2 ?
Se2 Tl1 2.6629(10) 2 ?
Se2 K2 3.246(2) 2 ?
Se2 K4 3.326(3) . ?
Se2 K3 3.322(3) . ?
Se2 K1 3.519(3) . ?
Se2 K1 3.427(2) 2_655 ?
Se3 K2 3.392(2) 2_565 ?
Se3 K4 3.423(2) 2_556 ?
Se3 K4 3.569(2) . ?
Se3 K5 3.919(3) 1_455 ?
Se3 K5 3.317(3) 2_556 ?
Se3 K5 3.442(3) . ?
Se3 K3 3.359(3) 1_465 ?
Se3 K1 3.390(2) 2 ?
Se1 K2 3.327(2) . ?
Se1 K2 3.321(3) 2_565 ?
Se1 K5 3.427(3) . ?
Se1 K3 3.381(2) 1_565 ?
Se1 K3 3.489(3) 2_655 ?
Se1 K1 3.487(3) 2_655 ?
Se1 K1 3.451(3) . ?
K2 Tl1 3.675(2) 2_565 ?
K2 Se2 3.246(2) 2 ?
K2 Se3 3.392(2) 2_565 ?
K2 Se1 3.321(3) 2_565 ?
K2 K4 3.688(3) 2 ?
K2 K4 3.586(4) 1_564 ?
K2 K3 3.498(3) 2_655 ?
K2 K3 3.728(3) 2 ?
K2 O2 2.693(7) 2_565 ?
K2 O1 2.681(9) 2_655 ?
K4 Se3 3.423(2) 2_556 ?
K4 K2 3.586(4) 1_546 ?
K4 K2 3.688(3) 2 ?
K4 O3 3.071(8) . ?
K4 O2 2.784(8) 1_545 ?
K4 O2 2.949(9) 2_556 ?
K4 O1 2.829(7) 2_646 ?
K4 O1 3.220(8) 1_455 ?
K4 C1 3.108(10) 2_646 ?
K4 C1 3.321(11) 1_455 ?
K5 Se3 3.317(3) 2_556 ?
K5 K5 3.306(5) 2_656 ?
K5 K3 3.683(3) 1_565 ?
K5 K1 3.654(4) 2_655 ?
K5 O3 2.683(8) . ?
K5 O3 2.857(8) 2_656 ?
K5 O2 2.709(8) . ?
K5 C1 3.130(10) 2_656 ?
K3 Se3 3.359(3) 1_645 ?
K3 Se1 3.381(2) 1_545 ?
K3 Se1 3.489(3) 2_655 ?
K3 K2 3.498(3) 2_655 ?
K3 K2 3.728(3) 2 ?
K3 K5 3.683(3) 1_545 ?
K3 K1 3.911(3) 2_655 ?
K3 O3 3.366(9) 2_646 ?
K3 O2 2.798(9) 1_545 ?
K3 O1 2.772(8) . ?
K3 C1 3.335(11) 2_646 ?
K1 Tl1 3.686(2) 2 ?
K1 Se2 3.427(2) 2_655 ?
K1 Se3 3.390(2) 2 ?
K1 Se1 3.487(2) 2_655 ?
K1 K5 3.654(4) 2_655 ?
K1 K1 3.645(4) 2_655 ?
K1 O3 2.887(9) 2_655 ?
K1 O1 2.784(7) 2_655 ?
K1 C1 3.121(11) 2_655 ?
O3 K5 2.857(8) 2_656 ?
O3 K3 3.366(9) 2_646 ?
O3 K1 2.887(9) 2_655 ?
O3 C1 1.270(13) . ?
O2 K2 2.693(7) 2_565 ?
O2 K4 2.784(8) 1_565 ?
O2 K4 2.949(9) 2_556 ?
O2 K3 2.798(9) 1_565 ?
O2 C1 1.327(12) 2_656 ?
O1 K2 2.681(9) 2_655 ?
O1 K4 3.220(8) 1_655 ?
O1 K4 2.829(7) 2_646 ?
O1 K1 2.784(7) 2_655 ?
O1 C1 1.281(13) . ?
C1 K4 3.108(10) 2_646 ?
C1 K4 3.321(11) 1_655 ?
C1 K5 3.130(10) 2_656 ?
C1 K3 3.335(11) 2_646 ?
C1 K1 3.121(11) 2_655 ?
C1 O2 1.327(12) 2_656 ?

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
Tl1 Tl1 K2 90.85(4) 2 . ?
Tl1 Tl1 K4 88.07(3) 2 . ?
Tl1 Tl1 K1 58.04(3) 2 . ?
Tl1 Tl1 K1 88.67(3) 2 2_655 ?
Se2 Tl1 Tl1 47.31(2) 2 2 ?
Se2 Tl1 Tl1 45.86(2) . 2 ?
Se2 Tl1 Se2 93.17(3) 2 . ?
Se2 Tl1 K2 58.04(4) 2 . ?
Se2 Tl1 K2 149.16(4) . 2_565 ?
Se2 Tl1 K2 117.40(4) 2 2_565 ?
Se2 Tl1 K2 122.47(4) . . ?
Se2 Tl1 K4 125.42(4) 2 . ?
Se2 Tl1 K4 52.30(4) . . ?
Se2 Tl1 K5 87.73(4) . . ?
Se2 Tl1 K5 178.61(4) 2 . ?
Se2 Tl1 K1 52.49(4) . 2_655 ?
Se2 Tl1 K1 126.24(4) 2 2_655 ?
Se2 Tl1 K1 65.01(4) 2 2 ?
Se2 Tl1 K1 61.38(4) . . ?
Se2 Tl1 K1 78.75(4) . 2 ?
Se2 Tl1 K1 75.77(4) 2 . ?
Se3 Tl1 Tl1 123.85(3) . 2 ?
Se3 Tl1 Se2 108.53(3) . . ?
Se3 Tl1 Se2 116.71(4) . 2 ?
Se3 Tl1 K2 128.58(5) . . ?
Se3 Tl1 K2 62.80(4) . 2_565 ?
Se3 Tl1 K4 57.78(4) . . ?
Se3 Tl1 K5 63.93(5) . . ?
Se3 Tl1 K1 165.45(4) . . ?
Se3 Tl1 K1 113.39(4) . 2_655 ?
Se3 Tl1 K1 62.59(4) . 2 ?
Se1 Tl1 Tl1 118.61(3) . 2 ?
Se1 Tl1 Se2 115.13(4) . 2 ?
Se1 Tl1 Se2 103.64(4) . . ?
Se1 Tl1 Se3 115.80(3) . . ?
Se1 Tl1 K2 61.19(4) . 2_565 ?
Se1 Tl1 K2 60.24(4) . . ?
Se1 Tl1 K4 113.63(4) . . ?
Se1 Tl1 K5 63.60(5) . . ?
Se1 Tl1 K1 53.85(4) . 2_655 ?
Se1 Tl1 K1 60.58(4) . . ?
Se1 Tl1 K1 177.55(4) . 2 ?
K2 Tl1 Tl1 164.34(4) 2_565 2 ?
K2 Tl1 K2 75.48(6) 2_565 . ?
K2 Tl1 K4 106.52(5) 2_565 . ?
K2 Tl1 K4 172.06(5) . . ?
K2 Tl1 K5 61.63(5) 2_565 . ?
K2 Tl1 K1 102.92(5) . 2_655 ?
K2 Tl1 K1 63.51(5) . . ?
K2 Tl1 K1 119.71(5) 2_565 . ?
K2 Tl1 K1 101.66(5) 2_565 2_655 ?
K2 Tl1 K1 116.45(5) 2_565 2 ?
K4 Tl1 K1 69.20(5) . 2_655 ?
K5 Tl1 Tl1 133.58(4) . 2 ?
K5 Tl1 K2 120.57(5) . . ?
K5 Tl1 K4 55.97(5) . . ?
K5 Tl1 K1 103.77(5) . . ?
K5 Tl1 K1 116.24(5) . 2 ?
K5 Tl1 K1 53.67(5) . 2_655 ?
K1 Tl1 Tl1 63.43(4) 2 2 ?
K1 Tl1 K2 119.01(5) 2 . ?
K1 Tl1 K4 67.33(5) 2 . ?
K1 Tl1 K4 109.48(5) . . ?
K1 Tl1 K1 52.44(6) . 2_655 ?
K1 Tl1 K1 121.47(4) 2 . ?
K1 Tl1 K1 128.25(6) 2 2_655 ?
Tl1 Se2 Tl1 86.83(3) 2 . ?
Tl1 Se2 K2 77.85(5) 2 2 ?
Tl1 Se2 K2 124.97(6) . 2 ?
Tl1 Se2 K4 87.24(5) . . ?
Tl1 Se2 K4 133.33(6) 2 . ?
Tl1 Se2 K3 153.88(5) . . ?
Tl1 Se2 K3 118.95(5) 2 . ?
Tl1 Se2 K1 134.50(6) 2 2_655 ?
Tl1 Se2 K1 71.69(4) 2 . ?
Tl1 Se2 K1 75.75(5) . . ?
Tl1 Se2 K1 88.35(5) . 2_655 ?
K2 Se2 K4 68.26(6) 2 . ?
K2 Se2 K3 69.15(6) 2 . ?
K2 Se2 K1 142.11(6) 2 . ?
K2 Se2 K1 137.97(6) 2 2_655 ?
K4 Se2 K1 91.49(6) . 2_655 ?
K4 Se2 K1 149.46(6) . . ?
K3 Se2 K4 78.00(7) . . ?
K3 Se2 K1 70.82(6) . 2_655 ?
K3 Se2 K1 106.82(7) . . ?
K1 Se2 K1 63.30(6) 2_655 . ?
Tl1 Se3 K2 74.56(5) . 2_565 ?
Tl1 Se3 K4 132.84(6) . 2_556 ?
Tl1 Se3 K4 84.46(5) . . ?
Tl1 Se3 K5 73.69(5) . . ?
Tl1 Se3 K5 128.58(5) . 1_455 ?
Tl1 Se3 K5 152.79(6) . 2_556 ?
Tl1 Se3 K3 105.79(6) . 1_465 ?
Tl1 Se3 K1 74.85(5) . 2 ?
K2 Se3 K4 130.36(6) 2_565 . ?
K2 Se3 K4 63.49(6) 2_565 2_556 ?
K2 Se3 K5 122.06(6) 2_565 1_455 ?
K2 Se3 K5 66.89(6) 2_565 . ?
K4 Se3 K4 106.29(5) 2_556 . ?
K4 Se3 K5 70.85(6) 2_556 . ?
K4 Se3 K5 106.31(6) . 1_455 ?
K4 Se3 K5 93.06(6) 2_556 1_455 ?
K5 Se3 K2 130.04(6) 2_556 2_565 ?
K5 Se3 K4 67.05(6) 2_556 2_556 ?
K5 Se3 K4 70.49(6) 2_556 . ?
K5 Se3 K4 64.15(6) . . ?
K5 Se3 K5 103.28(6) 2_556 . ?
K5 Se3 K5 156.41(8) . 1_455 ?
K5 Se3 K5 53.59(7) 2_556 1_455 ?
K5 Se3 K3 97.52(7) 2_556 1_465 ?
K5 Se3 K1 89.38(6) 2_556 2 ?
K3 Se3 K2 62.42(6) 1_465 2_565 ?
K3 Se3 K4 73.68(6) 1_465 2_556 ?
K3 Se3 K4 166.27(7) 1_465 . ?
K3 Se3 K5 126.98(6) 1_465 . ?
K3 Se3 K5 60.20(5) 1_465 1_455 ?
K3 Se3 K1 95.41(6) 1_465 2 ?
K1 Se3 K2 134.69(6) 2 2_565 ?
K1 Se3 K4 78.22(6) 2 . ?
K1 Se3 K4 151.78(7) 2 2_556 ?
K1 Se3 K5 132.47(7) 2 . ?
K1 Se3 K5 59.47(6) 2 1_455 ?
Tl1 Se1 K2 75.86(5) . 2_565 ?
Tl1 Se1 K2 77.39(4) . . ?
Tl1 Se1 K5 73.95(5) . . ?
Tl1 Se1 K3 133.23(5) . 2_655 ?
Tl1 Se1 K3 132.91(6) . 1_565 ?
Tl1 Se1 K1 89.42(5) . 2_655 ?
Tl1 Se1 K1 78.73(5) . . ?
K2 Se1 K2 86.12(6) 2_565 . ?
K2 Se1 K5 145.02(7) . . ?
K2 Se1 K5 67.83(6) 2_565 . ?
K2 Se1 K3 119.83(6) 2_565 2_655 ?
K2 Se1 K3 67.58(6) 2_565 1_565 ?
K2 Se1 K3 61.71(6) . 2_655 ?
K2 Se1 K3 126.53(6) . 1_565 ?
K2 Se1 K1 72.63(6) . . ?
K2 Se1 K1 135.78(6) . 2_655 ?
K2 Se1 K1 149.85(6) 2_565 . ?
K2 Se1 K1 131.61(6) 2_565 2_655 ?
K5 Se1 K3 151.88(6) . 2_655 ?
K5 Se1 K1 63.81(6) . 2_655 ?
K5 Se1 K1 119.83(6) . . ?
K3 Se1 K5 65.48(6) 1_565 . ?
K3 Se1 K3 91.51(7) 1_565 2_655 ?
K3 Se1 K1 142.51(7) 1_565 . ?
K3 Se1 K1 93.24(6) 1_565 2_655 ?
K1 Se1 K3 68.61(6) . 2_655 ?
K1 Se1 K3 103.93(6) 2_655 2_655 ?
K1 Se1 K1 63.39(6) . 2_655 ?
Tl1 K2 Tl1 104.52(6) 2_565 . ?
Tl1 K2 K4 153.87(8) 2_565 2 ?
Tl1 K2 K3 95.42(7) 2_565 2 ?
Se2 K2 Tl1 44.11(3) 2 . ?
Se2 K2 Tl1 131.80(8) 2 2_565 ?
Se2 K2 Se3 171.38(8) 2 2_565 ?
Se2 K2 Se1 91.26(6) 2 2_565 ?
Se2 K2 Se1 84.68(6) 2 . ?
Se2 K2 K4 56.90(6) 2 2 ?
Se2 K2 K4 123.11(8) 2 1_564 ?
Se2 K2 K3 56.39(5) 2 2 ?
Se2 K2 K3 130.16(8) 2 2_655 ?
Se3 K2 Tl1 42.64(3) 2_565 2_565 ?
Se3 K2 Tl1 138.30(7) 2_565 . ?
Se3 K2 K4 124.49(8) 2_565 2 ?
Se3 K2 K4 58.69(5) 2_565 1_564 ?
Se3 K2 K3 58.34(6) 2_565 2_655 ?
Se3 K2 K3 115.34(7) 2_565 2 ?
Se1 K2 Tl1 84.71(5) . 2_565 ?
Se1 K2 Tl1 83.77(5) 2_565 . ?
Se1 K2 Tl1 42.95(3) 2_565 2_565 ?
Se1 K2 Tl1 42.36(3) . . ?
Se1 K2 Se3 100.18(6) . 2_565 ?
Se1 K2 Se3 81.35(6) 2_565 2_565 ?
Se1 K2 Se1 93.88(6) 2_565 . ?
Se1 K2 K4 121.38(8) . 2 ?
Se1 K2 K4 121.92(7) 2_565 1_564 ?
Se1 K2 K4 125.66(8) 2_565 2 ?
Se1 K2 K4 130.59(8) . 1_564 ?
Se1 K2 K3 61.42(6) . 2_655 ?
Se1 K2 K3 126.88(8) . 2 ?
Se1 K2 K3 124.09(8) 2_565 2_655 ?
Se1 K2 K3 56.98(6) 2_565 2 ?
K4 K2 Tl1 98.83(6) 1_564 2_565 ?
K4 K2 Tl1 153.83(8) 1_564 . ?
K4 K2 Tl1 95.66(6) 2 . ?
K4 K2 K4 66.26(7) 1_564 2 ?
K4 K2 K3 68.69(7) 2 2 ?
K4 K2 K3 101.99(7) 1_564 2 ?
K3 K2 Tl1 83.15(6) 2_655 2_565 ?
K3 K2 Tl1 100.92(7) 2_655 . ?
K3 K2 Tl1 87.55(6) 2 . ?
K3 K2 K4 70.07(7) 2_655 1_564 ?
K3 K2 K4 109.42(8) 2_655 2 ?
K3 K2 K3 171.50(11) 2_655 2 ?
O2 K2 Tl1 105.18(17) 2_565 2_565 ?
O2 K2 Tl1 128.31(17) 2_565 . ?
O2 K2 Se2 84.99(17) 2_565 2 ?
O2 K2 Se3 90.57(17) 2_565 2_565 ?
O2 K2 Se1 168.95(17) 2_565 . ?
O2 K2 Se1 90.27(19) 2_565 2_565 ?
O2 K2 K4 48.72(16) 2_565 2 ?
O2 K2 K4 53.77(18) 2_565 1_564 ?
O2 K2 K3 48.44(19) 2_565 2 ?
O2 K2 K3 123.81(19) 2_565 2_655 ?
O1 K2 Tl1 129.91(17) 2_655 2_565 ?
O1 K2 Tl1 103.59(17) 2_655 . ?
O1 K2 Se2 96.75(17) 2_655 2 ?
O1 K2 Se3 90.48(17) 2_655 2_565 ?
O1 K2 Se1 171.66(18) 2_655 2_565 ?
O1 K2 Se1 89.16(17) 2_655 . ?
O1 K2 K4 58.20(17) 2_655 2 ?
O1 K2 K4 51.22(16) 2_655 1_564 ?
O1 K2 K3 51.23(17) 2_655 2_655 ?
O1 K2 K3 126.40(18) 2_655 2 ?
O1 K2 O2 88.2(2) 2_655 2_565 ?
Se2 K4 Se3 77.32(6) . . ?
Se2 K4 Se3 133.79(8) . 2_556 ?
Se2 K4 K2 54.84(5) . 2 ?
Se2 K4 K2 168.37(8) . 1_546 ?
Se3 K4 Se3 73.71(5) 2_556 . ?
Se3 K4 K2 169.31(9) 2_556 2 ?
Se3 K4 K2 110.16(8) . 1_546 ?
Se3 K4 K2 105.58(7) . 2 ?
Se3 K4 K2 57.82(6) 2_556 1_546 ?
K2 K4 K2 113.74(7) 1_546 2 ?
O3 K4 Se2 79.23(17) . . ?
O3 K4 Se3 100.75(15) . . ?
O3 K4 Se3 71.88(17) . 2_556 ?
O3 K4 K2 118.41(18) . 2 ?
O3 K4 K2 107.26(17) . 1_546 ?
O3 K4 O1 163.0(2) . 1_455 ?
O3 K4 C1 173.7(2) . 1_455 ?
O3 K4 C1 81.1(2) . 2_646 ?
O2 K4 Se2 82.10(17) 1_545 . ?
O2 K4 Se2 126.92(16) 2_556 . ?
O2 K4 Se3 85.44(15) 2_556 . ?
O2 K4 Se3 152.13(17) 1_545 . ?
O2 K4 Se3 133.89(17) 1_545 2_556 ?
O2 K4 Se3 85.80(16) 2_556 2_556 ?
O2 K4 K2 87.79(17) 1_545 1_546 ?
O2 K4 K2 46.64(15) 1_545 2 ?
O2 K4 K2 83.51(16) 2_556 2 ?
O2 K4 K2 47.45(15) 2_556 1_546 ?
O2 K4 O3 93.6(2) 1_545 . ?
O2 K4 O3 153.8(2) 2_556 . ?
O2 K4 O2 92.2(2) 1_545 2_556 ?
O2 K4 O1 76.7(2) 1_545 1_455 ?
O2 K4 O1 42.3(2) 2_556 1_455 ?
O2 K4 O1 47.1(2) 1_545 2_646 ?
O2 K4 C1 93.8(3) 2_556 2_646 ?
O2 K4 C1 23.5(2) 2_556 1_455 ?
O2 K4 C1 92.4(2) 1_545 1_455 ?
O2 K4 C1 25.3(2) 1_545 2_646 ?
O1 K4 Se2 85.56(16) 1_455 . ?
O1 K4 Se2 125.38(19) 2_646 . ?
O1 K4 Se3 83.17(14) 1_455 . ?
O1 K4 Se3 157.29(19) 2_646 . ?
O1 K4 Se3 87.40(16) 2_646 2_556 ?
O1 K4 Se3 124.90(17) 1_455 2_556 ?
O1 K4 K2 90.62(17) 2_646 2 ?
O1 K4 K2 45.05(15) 1_455 2 ?
O1 K4 K2 86.53(16) 1_455 1_546 ?
O1 K4 K2 47.63(18) 2_646 1_546 ?
O1 K4 O3 84.7(2) 2_646 . ?
O1 K4 O2 80.6(2) 2_646 2_556 ?
O1 K4 O1 98.1(2) 2_646 1_455 ?
O1 K4 C1 22.5(2) 1_455 1_455 ?
O1 K4 C1 97.9(3) 2_646 1_455 ?
O1 K4 C1 24.3(3) 2_646 2_646 ?
C1 K4 Se2 101.2(2) 2_646 . ?
C1 K4 Se2 103.68(18) 1_455 . ?
C1 K4 Se3 177.33(19) 2_646 . ?
C1 K4 Se3 102.39(18) 1_455 2_556 ?
C1 K4 Se3 108.80(19) 2_646 2_556 ?
C1 K4 Se3 74.67(17) 1_455 . ?
C1 K4 K2 70.89(19) 1_455 1_546 ?
C1 K4 K2 71.0(2) 2_646 1_546 ?
C1 K4 K2 67.47(18) 1_455 2 ?
C1 K4 K2 71.78(18) 2_646 2 ?
C1 K4 O1 94.5(2) 2_646 1_455 ?
C1 K4 C1 103.7(2) 2_646 1_455 ?
Tl1 K5 K4 69.12(5) . . ?
Tl1 K5 K3 96.17(7) . 1_565 ?
Se3 K5 Tl1 114.18(7) 2_556 . ?
Se3 K5 Tl1 42.38(3) . . ?
Se3 K5 Se3 76.72(6) 2_556 . ?
Se3 K5 Se1 155.71(8) 2_556 . ?
Se3 K5 K4 59.58(6) . . ?
Se3 K5 K4 57.84(6) 2_556 . ?
Se3 K5 K3 115.25(7) . 1_565 ?
Se3 K5 K3 138.69(8) 2_556 1_565 ?
Se3 K5 K1 110.89(7) . 2_655 ?
Se3 K5 K1 128.79(8) 2_556 2_655 ?
Se1 K5 Tl1 42.45(3) . . ?
Se1 K5 Se3 79.14(5) . . ?
Se1 K5 K4 106.79(7) . . ?
Se1 K5 K3 56.66(5) . 1_565 ?
Se1 K5 K1 58.89(6) . 2_655 ?
K5 K5 Tl1 155.30(12) 2_656 . ?
K5 K5 Se3 148.86(13) 2_656 . ?
K5 K5 Se3 72.56(9) 2_656 2_556 ?
K5 K5 Se1 131.11(13) 2_656 . ?
K5 K5 K4 98.68(10) 2_656 . ?
K5 K5 K3 91.68(10) 2_656 1_565 ?
K5 K5 K1 85.17(10) 2_656 2_655 ?
K3 K5 K4 163.13(9) 1_565 . ?
K1 K5 Tl1 72.16(6) 2_655 . ?
K1 K5 K4 81.92(7) 2_655 . ?
K1 K5 K3 85.76(8) 2_655 1_565 ?
O3 K5 Tl1 101.03(18) . . ?
O3 K5 Tl1 150.67(17) 2_656 . ?
O3 K5 Se3 78.4(2) . 2_556 ?
O3 K5 Se3 112.99(18) . . ?
O3 K5 Se3 128.59(19) 2_656 . ?
O3 K5 Se3 80.94(19) 2_656 2_556 ?
O3 K5 Se1 117.02(18) 2_656 . ?
O3 K5 Se1 109.1(2) . . ?
O3 K5 K4 136.17(19) 2_656 . ?
O3 K5 K4 54.40(18) . . ?
O3 K5 K5 55.81(18) . 2_656 ?
O3 K5 K5 50.98(16) 2_656 2_656 ?
O3 K5 K3 60.40(18) 2_656 1_565 ?
O3 K5 K3 124.2(2) . 1_565 ?
O3 K5 K1 51.5(2) . 2_655 ?
O3 K5 K1 119.2(2) 2_656 2_655 ?
O3 K5 O3 106.8(2) . 2_656 ?
O3 K5 O2 153.9(3) . . ?
O3 K5 C1 129.4(3) . 2_656 ?
O3 K5 C1 23.9(2) 2_656 2_656 ?
O2 K5 Tl1 104.79(16) . . ?
O2 K5 Se3 94.53(19) . 2_556 ?
O2 K5 Se3 89.25(18) . . ?
O2 K5 Se1 87.79(17) . . ?
O2 K5 K4 140.9(2) . . ?
O2 K5 K5 98.05(18) . 2_656 ?
O2 K5 K3 49.07(18) . 1_565 ?
O2 K5 K1 134.7(2) . 2_655 ?
O2 K5 O3 47.1(2) . 2_656 ?
O2 K5 C1 25.0(2) . 2_656 ?
C1 K5 Tl1 129.6(2) 2_656 . ?
C1 K5 Se3 106.1(2) 2_656 . ?
C1 K5 Se3 80.9(2) 2_656 2_556 ?
C1 K5 Se1 108.7(2) 2_656 . ?
C1 K5 K4 137.9(2) 2_656 . ?
C1 K5 K5 74.1(2) 2_656 2_656 ?
C1 K5 K3 57.9(2) 2_656 1_565 ?
C1 K5 K1 136.6(2) 2_656 2_655 ?
Se2 K3 Se3 171.88(10) . 1_645 ?
Se2 K3 Se1 88.90(6) . 1_545 ?
Se2 K3 Se1 75.66(6) . 2_655 ?
Se2 K3 K2 118.67(8) . 2_655 ?
Se2 K3 K2 54.46(5) . 2 ?
Se2 K3 K5 115.24(8) . 1_545 ?
Se2 K3 K1 55.83(5) . 2_655 ?
Se2 K3 O3 118.44(16) . 2_646 ?
Se2 K3 C1 96.67(19) . 2_646 ?
Se3 K3 Se1 86.38(6) 1_645 1_545 ?
Se3 K3 Se1 97.60(7) 1_645 2_655 ?
Se3 K3 K2 59.24(6) 1_645 2_655 ?
Se3 K3 K2 126.72(7) 1_645 2 ?
Se3 K3 K5 67.46(6) 1_645 1_545 ?
Se3 K3 K1 124.03(7) 1_645 2_655 ?
Se3 K3 O3 69.28(15) 1_645 2_646 ?
Se1 K3 Se1 88.49(7) 1_545 2_655 ?
Se1 K3 K2 114.79(7) 2_655 2 ?
Se1 K3 K2 55.44(5) 1_545 2 ?
Se1 K3 K2 122.67(9) 1_545 2_655 ?
Se1 K3 K2 56.87(6) 2_655 2_655 ?
Se1 K3 K5 142.80(8) 2_655 1_545 ?
Se1 K3 K5 57.86(5) 1_545 1_545 ?
Se1 K3 K1 132.57(8) 1_545 2_655 ?
Se1 K3 K1 55.23(5) 2_655 2_655 ?
K2 K3 K2 171.50(11) 2_655 2 ?
K2 K3 K5 126.09(8) 2_655 1_545 ?
K2 K3 K1 65.34(6) 2_655 2_655 ?
K2 K3 K1 109.23(7) 2 2_655 ?
K5 K3 K2 61.09(6) 1_545 2 ?
K5 K3 K1 160.90(10) 1_545 2_655 ?
O3 K3 Se1 159.76(16) 2_646 2_655 ?
O3 K3 Se1 105.38(16) 2_646 1_545 ?
O3 K3 K2 85.39(16) 2_646 2 ?
O3 K3 K2 102.91(16) 2_646 2_655 ?
O3 K3 K5 47.56(14) 2_646 1_545 ?
O3 K3 K1 118.60(16) 2_646 2_655 ?
O2 K3 Se2 81.95(16) 1_545 . ?
O2 K3 Se3 104.39(16) 1_545 1_645 ?
O2 K3 Se1 87.29(16) 1_545 1_545 ?
O2 K3 Se1 157.29(17) 1_545 2_655 ?
O2 K3 K2 46.07(15) 1_545 2 ?
O2 K3 K2 141.45(17) 1_545 2_655 ?
O2 K3 K5 47.01(16) 1_545 1_545 ?
O2 K3 K1 114.05(17) 1_545 2_655 ?
O2 K3 O3 41.1(2) 1_545 2_646 ?
O2 K3 C1 22.9(2) 1_545 2_646 ?
O1 K3 Se2 94.16(16) . . ?
O1 K3 Se3 89.62(16) . 1_645 ?
O1 K3 Se1 171.4(2) . 1_545 ?
O1 K3 Se1 84.49(18) . 2_655 ?
O1 K3 K2 132.40(19) . 2 ?
O1 K3 K2 48.97(18) . 2_655 ?
O1 K3 K5 127.15(18) . 1_545 ?
O1 K3 K1 45.38(15) . 2_655 ?
O1 K3 O3 80.2(2) . 2_646 ?
O1 K3 O2 101.1(2) . 1_545 ?
O1 K3 C1 82.6(2) . 2_646 ?
C1 K3 Se3 90.93(19) 2_646 1_645 ?
C1 K3 Se1 105.05(17) 2_646 1_545 ?
C1 K3 Se1 164.46(17) 2_646 2_655 ?
C1 K3 K2 68.96(18) 2_646 2 ?
C1 K3 K2 118.55(18) 2_646 2_655 ?
C1 K3 K5 52.69(17) 2_646 1_545 ?
C1 K3 K1 109.26(17) 2_646 2_655 ?
C1 K3 O3 21.8(2) 2_646 2_646 ?
Tl1 K1 Tl1 58.53(4) 2 . ?
Se2 K1 Tl1 112.76(6) 2_655 . ?
Se2 K1 Tl1 43.31(3) . 2 ?
Se2 K1 Tl1 42.88(3) . . ?
Se2 K1 Tl1 159.30(7) 2_655 2 ?
Se2 K1 Se2 116.70(6) 2_655 . ?
Se2 K1 Se1 74.85(5) 2_655 . ?
Se2 K1 Se1 74.29(5) 2_655 2_655 ?
Se2 K1 K5 78.65(7) 2_655 2_655 ?
Se2 K1 K5 122.20(7) . 2_655 ?
Se2 K1 K1 57.12(7) . 2_655 ?
Se2 K1 K1 59.58(6) 2_655 2_655 ?
Se3 K1 Tl1 99.78(6) 2 . ?
Se3 K1 Tl1 42.56(3) 2 2 ?
Se3 K1 Se2 145.96(8) 2 2_655 ?
Se3 K1 Se2 80.53(5) 2 . ?
Se3 K1 Se1 139.12(8) 2 . ?
Se3 K1 Se1 84.26(5) 2 2_655 ?
Se3 K1 K5 67.50(6) 2 2_655 ?
Se3 K1 K1 128.32(10) 2 2_655 ?
Se1 K1 Tl1 113.02(6) 2_655 . ?
Se1 K1 Tl1 40.69(3) . . ?
Se1 K1 Tl1 99.20(6) . 2 ?
Se1 K1 Tl1 91.53(5) 2_655 2 ?
Se1 K1 Se2 73.59(5) . . ?
Se1 K1 Se2 73.26(5) 2_655 . ?
Se1 K1 Se1 116.61(6) . 2_655 ?
Se1 K1 K5 153.35(8) . 2_655 ?
Se1 K1 K5 57.30(5) 2_655 2_655 ?
Se1 K1 K1 57.82(6) 2_655 2_655 ?
Se1 K1 K1 58.78(7) . 2_655 ?
K5 K1 Tl1 163.68(8) 2_655 . ?
K5 K1 Tl1 106.66(7) 2_655 2 ?
K1 K1 Tl1 69.89(8) 2_655 . ?
K1 K1 Tl1 100.19(9) 2_655 2 ?
K1 K1 K5 109.23(10) 2_655 2_655 ?
O3 K1 Tl1 143.95(16) 2_655 . ?
O3 K1 Tl1 118.39(17) 2_655 2 ?
O3 K1 Se2 80.10(17) 2_655 2_655 ?
O3 K1 Se2 159.71(17) 2_655 . ?
O3 K1 Se3 79.27(17) 2_655 2 ?
O3 K1 Se1 124.20(17) 2_655 . ?
O3 K1 Se1 102.79(17) 2_655 2_655 ?
O3 K1 K5 46.63(16) 2_655 2_655 ?
O3 K1 K1 138.06(19) 2_655 2_655 ?
O3 K1 C1 24.0(2) 2_655 2_655 ?
O1 K1 Tl1 98.10(19) 2_655 . ?
O1 K1 Tl1 107.73(17) 2_655 2 ?
O1 K1 Se2 91.69(17) 2_655 2_655 ?
O1 K1 Se2 137.20(19) 2_655 . ?
O1 K1 Se3 93.43(16) 2_655 2 ?
O1 K1 Se1 148.8(2) 2_655 2_655 ?
O1 K1 Se1 85.05(17) 2_655 . ?
O1 K1 K5 93.00(19) 2_655 2_655 ?
O1 K1 K1 137.40(18) 2_655 2_655 ?
O1 K1 O3 46.5(2) 2_655 2_655 ?
O1 K1 C1 24.2(3) 2_655 2_655 ?
C1 K1 Tl1 120.0(2) 2_655 . ?
C1 K1 Tl1 108.82(19) 2_655 2 ?
C1 K1 Se2 91.82(19) 2_655 2_655 ?
C1 K1 Se2 150.2(2) 2_655 . ?
C1 K1 Se3 79.85(17) 2_655 2 ?
C1 K1 Se1 126.4(2) 2_655 2_655 ?
C1 K1 Se1 108.45(19) 2_655 . ?
C1 K1 K5 69.3(2) 2_655 2_655 ?
C1 K1 K1 150.2(2) 2_655 2_655 ?
K4 O3 K3 78.2(2) . 2_646 ?
K5 O3 K4 80.4(2) . . ?
K5 O3 K4 128.5(3) 2_656 . ?
K5 O3 K5 73.2(2) . 2_656 ?
K5 O3 K3 111.7(3) . 2_646 ?
K5 O3 K3 72.0(2) 2_656 2_646 ?
K5 O3 K1 110.4(3) 2_656 2_655 ?
K5 O3 K1 81.9(2) . 2_655 ?
K1 O3 K4 108.5(2) 2_655 . ?
K1 O3 K3 166.0(3) 2_655 2_646 ?
C1 O3 K4 123.4(6) . . ?
C1 O3 K5 156.2(7) . . ?
C1 O3 K5 90.2(6) . 2_656 ?
C1 O3 K3 77.7(6) . 2_646 ?
C1 O3 K1 88.4(6) . 2_655 ?
K2 O2 K4 84.6(2) 2_565 1_565 ?
K2 O2 K4 78.8(2) 2_565 2_556 ?
K2 O2 K5 88.4(2) 2_565 . ?
K2 O2 K3 85.5(2) 2_565 1_565 ?
K4 O2 K4 87.8(2) 1_565 2_556 ?
K4 O2 K3 97.1(2) 1_565 1_565 ?
K5 O2 K4 89.3(2) . 2_556 ?
K5 O2 K4 172.9(3) . 1_565 ?
K5 O2 K3 83.9(2) . 1_565 ?
K3 O2 K4 163.0(3) 1_565 2_556 ?
C1 O2 K2 171.9(8) 2_656 2_565 ?
C1 O2 K4 91.2(6) 2_656 1_565 ?
C1 O2 K4 94.2(6) 2_656 2_556 ?
C1 O2 K5 95.5(6) 2_656 . ?
C1 O2 K3 101.9(7) 2_656 1_565 ?
K2 O1 K4 76.7(2) 2_655 1_655 ?
K2 O1 K4 81.1(2) 2_655 2_646 ?
K2 O1 K3 79.8(2) 2_655 . ?
K2 O1 K1 94.5(3) 2_655 2_655 ?
K4 O1 K4 81.9(2) 2_646 1_655 ?
K3 O1 K4 156.5(3) . 1_655 ?
K3 O1 K4 93.1(2) . 2_646 ?
K3 O1 K1 89.5(2) . 2_655 ?
K1 O1 K4 93.7(2) 2_655 1_655 ?
K1 O1 K4 174.4(4) 2_655 2_646 ?
C1 O1 K2 159.0(7) . 2_655 ?
C1 O1 K4 90.1(6) . 2_646 ?
C1 O1 K4 83.2(6) . 1_655 ?
C1 O1 K3 119.9(6) . . ?
C1 O1 K1 92.8(6) . 2_655 ?
K4 C1 K4 76.3(2) 2_646 1_655 ?
K4 C1 K5 123.0(3) 2_646 2_656 ?
K4 C1 K3 80.9(2) 2_646 2_646 ?
K4 C1 K3 117.3(3) 1_655 2_646 ?
K4 C1 K1 128.3(4) 2_646 2_655 ?
K5 C1 K4 76.1(2) 2_656 1_655 ?
K5 C1 K3 69.4(2) 2_656 2_646 ?
K1 C1 K4 85.9(3) 2_655 1_655 ?
K1 C1 K5 98.0(3) 2_655 2_656 ?
K1 C1 K3 148.0(4) 2_655 2_646 ?
O3 C1 K4 154.0(7) . 2_646 ?
O3 C1 K4 128.7(7) . 1_655 ?
O3 C1 K5 65.9(5) . 2_656 ?
O3 C1 K3 80.4(6) . 2_646 ?
O3 C1 K1 67.6(6) . 2_655 ?
O3 C1 O2 118.0(9) . 2_656 ?
O3 C1 O1 123.0(9) . . ?
O2 C1 K4 62.3(6) 2_656 1_655 ?
O2 C1 K4 63.6(5) 2_656 2_646 ?
O2 C1 K5 59.5(5) 2_656 2_656 ?
O2 C1 K3 55.2(6) 2_656 2_646 ?
O2 C1 K1 143.7(7) 2_656 2_655 ?
O1 C1 K4 65.5(5) . 2_646 ?
O1 C1 K4 74.3(6) . 1_655 ?
O1 C1 K5 145.6(7) . 2_656 ?
O1 C1 K3 141.2(7) . 2_646 ?
O1 C1 K1 63.0(5) . 2_655 ?
O1 C1 O2 118.5(10) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K2 O1 C1 K4 16.9(18) 2_655 . . 1_655 ?
K2 O1 C1 K4 -64.9(17) 2_655 . . 2_646 ?
K2 O1 C1 K5 48(3) 2_655 . . 2_656 ?
K2 O1 C1 K3 -97.3(19) 2_655 . . 2_646 ?
K2 O1 C1 K1 110.4(19) 2_655 . . 2_655 ?
K2 O1 C1 O3 143.3(14) 2_655 . . . ?
K2 O1 C1 O2 -28(2) 2_655 . . 2_656 ?
K4 O3 C1 K4 -22(2) . . . 2_646 ?
K4 O3 C1 K4 175.8(3) . . . 1_655 ?
K4 O3 C1 K5 -138.4(7) . . . 2_656 ?
K4 O3 C1 K3 -66.8(5) . . . 2_646 ?
K4 O3 C1 K1 111.2(6) . . . 2_655 ?
K4 O3 C1 O2 -108.6(9) . . . 2_656 ?
K4 O3 C1 O1 79.6(12) . . . . ?
K4 O1 C1 K4 -81.85(19) 1_655 . . 2_646 ?
K4 O1 C1 K4 81.85(19) 2_646 . . 1_655 ?
K4 O1 C1 K5 113.2(11) 2_646 . . 2_656 ?
K4 O1 C1 K5 31.4(11) 1_655 . . 2_656 ?
K4 O1 C1 K3 -32.4(10) 2_646 . . 2_646 ?
K4 O1 C1 K3 -114.2(9) 1_655 . . 2_646 ?
K4 O1 C1 K1 93.4(2) 1_655 . . 2_655 ?
K4 O1 C1 K1 175.3(3) 2_646 . . 2_655 ?
K4 O1 C1 O3 126.3(10) 1_655 . . . ?
K4 O1 C1 O3 -151.8(9) 2_646 . . . ?
K4 O1 C1 O2 -45.4(9) 1_655 . . 2_656 ?
K4 O1 C1 O2 36.5(9) 2_646 . . 2_656 ?
K5 O3 C1 K4 -1(2) . . . 1_655 ?
K5 O3 C1 K4 -45.9(7) 2_656 . . 1_655 ?
K5 O3 C1 K4 116.3(15) 2_656 . . 2_646 ?
K5 O3 C1 K4 161.1(8) . . . 2_646 ?
K5 O3 C1 K5 44.8(16) . . . 2_656 ?
K5 O3 C1 K3 116.4(17) . . . 2_646 ?
K5 O3 C1 K3 71.6(2) 2_656 . . 2_646 ?
K5 O3 C1 K1 -110.4(3) 2_656 . . 2_655 ?
K5 O3 C1 K1 -65.6(16) . . . 2_655 ?
K5 O3 C1 O2 29.8(9) 2_656 . . 2_656 ?
K5 O3 C1 O2 75(2) . . . 2_656 ?
K5 O3 C1 O1 -142.0(9) 2_656 . . . ?
K5 O3 C1 O1 -97.2(18) . . . . ?
K3 O3 C1 K4 -117.4(7) 2_646 . . 1_655 ?
K3 O3 C1 K4 44.7(15) 2_646 . . 2_646 ?
K3 O3 C1 K5 -71.6(2) 2_646 . . 2_656 ?
K3 O3 C1 K1 178.0(2) 2_646 . . 2_655 ?
K3 O3 C1 O2 -41.8(8) 2_646 . . 2_656 ?
K3 O3 C1 O1 146.4(10) 2_646 . . . ?
K3 O1 C1 K4 93.7(5) . . . 2_646 ?
K3 O1 C1 K4 175.5(5) . . . 1_655 ?
K3 O1 C1 K5 -153.1(8) . . . 2_656 ?
K3 O1 C1 K3 61.3(12) . . . 2_646 ?
K3 O1 C1 K1 -91.0(5) . . . 2_655 ?
K3 O1 C1 O3 -58.1(12) . . . . ?
K3 O1 C1 O2 130.2(8) . . . 2_656 ?
K1 O3 C1 K4 -133.3(15) 2_655 . . 2_646 ?
K1 O3 C1 K4 64.6(7) 2_655 . . 1_655 ?
K1 O3 C1 K5 110.4(3) 2_655 . . 2_656 ?
K1 O3 C1 K3 -178.0(2) 2_655 . . 2_646 ?
K1 O3 C1 O2 140.2(9) 2_655 . . 2_656 ?
K1 O3 C1 O1 -31.6(10) 2_655 . . . ?
K1 O1 C1 K4 -175.3(3) 2_655 . . 2_646 ?
K1 O1 C1 K4 -93.4(2) 2_655 . . 1_655 ?
K1 O1 C1 K5 -62.0(12) 2_655 . . 2_656 ?
K1 O1 C1 K3 152.3(9) 2_655 . . 2_646 ?
K1 O1 C1 O3 32.9(10) 2_655 . . . ?
K1 O1 C1 O2 -138.8(8) 2_655 . . 2_656 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT309_Compound6           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: Solvent water. H atom assignment not feasible. 
;
_vrf_RINTA01_Compound6           
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Amorphous adhesive at crystal faces.
;
####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1430787'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(K3.77 Se8 Tl4), 0.03(Tl2)'
_chemical_formula_sum            'K0.94 Se2 Tl1.06'
_chemical_formula_weight         410.89
_chemical_melting_point          ?
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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.0075(12)
_cell_length_b                   8.0075(12)
_cell_length_c                   7.0104(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     449.51(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    54.829
_exptl_absorpt_correction_T_max  0.1154
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1902
_diffrn_reflns_av_unetI/netI     0.0597
_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       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3160
_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         26.672
_diffrn_reflns_theta_min         3.598
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                145
_reflns_number_total             147
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.232
_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)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{K1, Tl2}
2. Uiso/Uaniso restraints and constraints
Uanis(K1) = Uanis(Tl2)
3. Others
 Sof(Tl2)=0.125*(1-FVAR(2))
 Sof(K1)=0.125*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Tl1 Tl 0.5000 0.0000 0.7500 0.0305(4) Uani 1 8 d S T P . .
Se1 Se 0.67732(7) -0.17732(7) 0.5000 0.0305(5) Uani 1 4 d S T P . .
K1 K 1.0000 0.0000 0.7500 0.0336(17) Uani 0.944(7) 8 d S T P . .
Tl2 Tl 1.0000 0.0000 0.7500 0.0336(17) Uani 0.056(7) 8 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
Tl1 Tl1 3.5052(5) 17_656 ?
Tl1 Tl1 3.5052(5) 17_657 ?
Tl1 Se1 2.6653(7) 17_656 ?
Tl1 Se1 2.6653(7) 10_545 ?
Tl1 Se1 2.6653(7) 26_556 ?
Tl1 Se1 2.6653(7) . ?
Tl1 K1 4.0037(6) . ?
Tl1 K1 4.0037(6) 25_646 ?
Tl1 K1 4.0037(6) 1_455 ?
Tl1 K1 4.0037(6) 25_656 ?
Se1 Tl1 2.6653(7) 17_656 ?
Se1 K1 3.4299(4) 17_756 ?
Se1 K1 3.4299(4) 25_646 ?
Se1 K1 3.4299(4) . ?
Se1 K1 3.4299(4) 9_444 ?
K1 Se1 3.4299(4) 9 ?
K1 Se1 3.4299(4) 17_756 ?
K1 Se1 3.4299(4) 25_646 ?
K1 Se1 3.4299(4) 26_656 ?
K1 Se1 3.4299(4) 10_545 ?
K1 Se1 3.4299(4) 2_645 ?
K1 Se1 3.4299(4) 18_666 ?
K1 K1 3.5052(5) 17_757 ?
K1 K1 3.5052(5) 17_756 ?
K1 Tl2 3.5052(5) 17_757 ?
K1 Tl2 3.5052(5) 17_756 ?

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
Tl1 Tl1 Tl1 180.0 17_657 17_656 ?
Tl1 Tl1 K1 90.0 17_657 . ?
Tl1 Tl1 K1 90.0 17_657 1_455 ?
Tl1 Tl1 K1 90.0 17_656 25_646 ?
Tl1 Tl1 K1 90.0 17_657 25_646 ?
Tl1 Tl1 K1 90.0 17_657 25_656 ?
Tl1 Tl1 K1 90.0 17_656 1_455 ?
Tl1 Tl1 K1 90.0 17_656 25_656 ?
Tl1 Tl1 K1 90.0 17_656 . ?
Se1 Tl1 Tl1 48.886(13) 26_556 17_657 ?
Se1 Tl1 Tl1 131.114(13) 26_556 17_656 ?
Se1 Tl1 Tl1 131.114(13) 17_656 17_657 ?
Se1 Tl1 Tl1 48.886(13) . 17_656 ?
Se1 Tl1 Tl1 131.114(13) . 17_657 ?
Se1 Tl1 Tl1 131.114(13) 10_545 17_656 ?
Se1 Tl1 Tl1 48.886(13) 17_656 17_656 ?
Se1 Tl1 Tl1 48.886(13) 10_545 17_657 ?
Se1 Tl1 Se1 115.619(14) . 10_545 ?
Se1 Tl1 Se1 97.77(3) . 17_656 ?
Se1 Tl1 Se1 97.77(3) 10_545 26_556 ?
Se1 Tl1 Se1 115.619(14) . 26_556 ?
Se1 Tl1 Se1 115.619(14) 17_656 26_556 ?
Se1 Tl1 Se1 115.619(14) 10_545 17_656 ?
Se1 Tl1 K1 122.191(7) 26_556 . ?
Se1 Tl1 K1 122.191(7) 10_545 25_646 ?
Se1 Tl1 K1 57.809(7) 26_556 1_455 ?
Se1 Tl1 K1 57.809(7) 10_545 25_656 ?
Se1 Tl1 K1 57.809(7) 17_656 1_455 ?
Se1 Tl1 K1 57.809(7) 26_556 25_646 ?
Se1 Tl1 K1 57.809(7) 17_656 25_656 ?
Se1 Tl1 K1 122.190(7) . 1_455 ?
Se1 Tl1 K1 57.810(7) . 25_646 ?
Se1 Tl1 K1 122.190(7) . 25_656 ?
Se1 Tl1 K1 122.191(7) 17_656 25_646 ?
Se1 Tl1 K1 57.809(7) 10_545 . ?
Se1 Tl1 K1 122.191(7) 17_656 . ?
Se1 Tl1 K1 122.191(7) 10_545 1_455 ?
Se1 Tl1 K1 122.191(7) 26_556 25_656 ?
Se1 Tl1 K1 57.810(7) . . ?
K1 Tl1 K1 180.0 . 1_455 ?
K1 Tl1 K1 90.0 25_656 1_455 ?
K1 Tl1 K1 180.0 25_656 25_646 ?
K1 Tl1 K1 90.0 1_455 25_646 ?
K1 Tl1 K1 90.0 25_656 . ?
K1 Tl1 K1 90.0 . 25_646 ?
Tl1 Se1 Tl1 82.23(3) 17_656 . ?
Tl1 Se1 K1 121.117(14) . 9_444 ?
Tl1 Se1 K1 121.117(14) 17_656 25_646 ?
Tl1 Se1 K1 121.117(14) 17_656 . ?
Tl1 Se1 K1 121.117(14) . 17_756 ?
Tl1 Se1 K1 81.071(8) . . ?
Tl1 Se1 K1 81.071(8) . 25_646 ?
Tl1 Se1 K1 81.071(8) 17_656 9_444 ?
Tl1 Se1 K1 81.071(8) 17_656 17_756 ?
K1 Se1 K1 111.262(13) 9_444 17_756 ?
K1 Se1 K1 61.458(11) . 17_756 ?
K1 Se1 K1 111.262(13) . 25_646 ?
K1 Se1 K1 61.458(11) 9_444 25_646 ?
K1 Se1 K1 152.23(3) . 9_444 ?
K1 Se1 K1 152.23(3) 17_756 25_646 ?
Se1 K1 Se1 118.541(11) 26_656 10_545 ?
Se1 K1 Se1 152.23(3) 25_646 17_756 ?
Se1 K1 Se1 131.09(2) 25_646 18_666 ?
Se1 K1 Se1 74.864(5) 25_646 10_545 ?
Se1 K1 Se1 152.23(3) 26_656 18_666 ?
Se1 K1 Se1 68.738(13) 18_666 10_545 ?
Se1 K1 Se1 74.864(5) 9 10_545 ?
Se1 K1 Se1 131.09(2) 26_656 . ?
Se1 K1 Se1 82.24(2) 9 18_666 ?
Se1 K1 Se1 68.738(13) 25_646 . ?
Se1 K1 Se1 118.541(11) 2_645 18_666 ?
Se1 K1 Se1 74.864(5) 18_666 . ?
Se1 K1 Se1 74.865(5) 17_756 18_666 ?
Se1 K1 Se1 82.24(2) 26_656 17_756 ?
Se1 K1 Se1 74.865(5) 2_645 17_756 ?
Se1 K1 Se1 152.23(3) 2_645 10_545 ?
Se1 K1 Se1 74.864(5) 9 26_656 ?
Se1 K1 Se1 131.09(2) 17_756 10_545 ?
Se1 K1 Se1 131.09(2) 9 2_645 ?
Se1 K1 Se1 152.23(3) 9 . ?
Se1 K1 Se1 118.541(11) 9 25_646 ?
Se1 K1 Se1 74.865(5) 2_645 . ?
Se1 K1 Se1 74.865(5) 26_656 25_646 ?
Se1 K1 Se1 118.541(11) 17_756 . ?
Se1 K1 Se1 82.24(2) 2_645 25_646 ?
Se1 K1 Se1 82.24(2) 10_545 . ?
Se1 K1 Se1 68.738(13) 9 17_756 ?
Se1 K1 Se1 68.738(13) 26_656 2_645 ?
Se1 K1 K1 59.271(5) 9 17_757 ?
Se1 K1 K1 120.729(5) 26_656 17_756 ?
Se1 K1 K1 59.271(5) 18_666 17_756 ?
Se1 K1 K1 120.729(5) 2_645 17_757 ?
Se1 K1 K1 120.729(5) 25_646 17_756 ?
Se1 K1 K1 59.271(5) 25_646 17_757 ?
Se1 K1 K1 59.271(6) . 17_756 ?
Se1 K1 K1 120.729(5) 17_756 17_757 ?
Se1 K1 K1 59.271(5) 2_645 17_756 ?
Se1 K1 K1 120.729(5) 18_666 17_757 ?
Se1 K1 K1 59.271(5) 17_756 17_756 ?
Se1 K1 K1 59.271(5) 10_545 17_757 ?
Se1 K1 K1 120.729(5) 10_545 17_756 ?
Se1 K1 K1 120.729(6) . 17_757 ?
Se1 K1 K1 120.729(5) 9 17_756 ?
Se1 K1 K1 59.271(5) 26_656 17_757 ?
Se1 K1 Tl2 59.271(5) 9 17_757 ?
Se1 K1 Tl2 120.729(5) 9 17_756 ?
Se1 K1 Tl2 59.271(5) 17_756 17_756 ?
Se1 K1 Tl2 59.271(5) 26_656 17_757 ?
Se1 K1 Tl2 59.271(5) 2_645 17_756 ?
Se1 K1 Tl2 120.729(5) 2_645 17_757 ?
Se1 K1 Tl2 120.729(5) 10_545 17_756 ?
Se1 K1 Tl2 59.271(5) 25_646 17_757 ?
Se1 K1 Tl2 120.729(5) 26_656 17_756 ?
Se1 K1 Tl2 120.729(5) 17_756 17_757 ?
Se1 K1 Tl2 120.729(5) 25_646 17_756 ?
Se1 K1 Tl2 120.729(5) 18_666 17_757 ?
Se1 K1 Tl2 59.271(5) 18_666 17_756 ?
Se1 K1 Tl2 59.271(5) 10_545 17_757 ?
Se1 K1 Tl2 120.729(6) . 17_757 ?
Se1 K1 Tl2 59.271(6) . 17_756 ?
K1 K1 K1 180.0 17_757 17_756 ?
Tl2 K1 K1 180.0 17_757 17_756 ?
Tl2 K1 K1 0.0 17_756 17_756 ?
Tl2 K1 K1 0.0 17_757 17_757 ?
Tl2 K1 K1 180.0 17_756 17_757 ?
Tl2 K1 Tl2 180.0 17_757 17_756 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_RINTA01_Compound7           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Unresolved twin domain with 18% occurance.
;

_vrf_PLAT077_Compound7           
;
PROBLEM: Unitcell contains non-integer number of atoms ..   
RESPONSE: Due to partial occupation of Tl+ and K+ at the same position. 
;
####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1430788'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(K126 O96 Te72 Tl18)'
_chemical_formula_sum            'K21 O16 Te12 Tl3'
_chemical_formula_weight         3221.41
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.9135(16)
_cell_length_b                   16.9135(16)
_cell_length_c                   39.226(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9718(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.126
_exptl_absorpt_correction_T_max  0.0816
_exptl_absorpt_correction_T_min  0.0125
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8364
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2312
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            19680
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.506
_diffrn_reflns_theta_max         25.506
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1330
_reflns_number_total             2014
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.667
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      0.892
_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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tl1 Tl 0.23819(5) 0.3333 0.0833 0.0360(3) Uani 1 2 d S T P . .
Te2 Te 0.07693(8) 0.20028(8) 0.05017(2) 0.0397(3) Uani 1 1 d . . . . .
Te1 Te 0.38645(8) 0.42768(8) 0.03726(3) 0.0453(3) Uani 1 1 d . . . . .
K4 K 0.5945(3) 0.4255(4) 0.03562(12) 0.0676(13) Uani 1 1 d . . . . .
K5 K 0.0000 0.0000 0.0000 0.043(2) Uani 1 6 d S T P . .
K3 K 0.0735(3) 0.4133(3) 0.04240(9) 0.0464(9) Uani 1 1 d . . . . .
K2 K 0.2683(3) 0.1609(3) 0.03646(9) 0.0533(10) Uani 1 1 d . . . . .
K1 K 0.0000 0.0000 0.1094(2) 0.074(2) Uani 1 3 d S T P . .
O1 O -0.0792(12) 0.3333 0.0833 0.057(5) Uani 1 2 d S T P . .
O2 O 0.2406(10) 0.5088(11) 0.0075(3) 0.060(3) Uani 1 1 d . . . . .
O3 O 0.7755(11) 0.5378(12) 0.0551(3) 0.067(4) Uani 1 1 d . . . . .
O4 O 0.6667 0.3333 0.0833 0.076(11) Uani 1 6 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
Tl1 Te2 2.8387(12) . ?
Tl1 Te2 2.8386(12) 17_554 ?
Tl1 Te1 2.8458(13) 17_554 ?
Tl1 Te1 2.8458(13) . ?
Tl1 K3 3.992(4) 17_554 ?
Tl1 K3 3.992(4) . ?
Tl1 K2 3.692(5) . ?
Tl1 K2 3.692(5) 17_554 ?
Te2 K5 3.5543(11) . ?
Te2 K3 3.537(4) 17_554 ?
Te2 K3 3.645(4) . ?
Te2 K2 3.656(5) . ?
Te2 K2 3.553(5) 2 ?
Te2 K2 3.542(4) 21 ?
Te2 K1 3.763(5) . ?
Te1 K4 3.694(6) 19_665 ?
Te1 K4 3.539(6) . ?
Te1 K3 3.695(4) 2_665 ?
Te1 K3 3.585(4) 20 ?
Te1 K2 3.829(4) 17_554 ?
Te1 K2 3.916(5) . ?
K4 Te1 3.694(6) 19_665 ?
K4 K4 4.178(10) 2_655 ?
K4 K3 4.052(6) 20 ?
K4 K3 4.046(7) 2_665 ?
K4 O1 3.026(15) 2_665 ?
K4 O2 2.862(14) 20 ?
K4 O2 2.962(15) 19_665 ?
K4 O3 3.051(15) 18_654 ?
K4 O3 2.783(17) . ?
K4 O3 2.928(16) 2_655 ?
K4 O4 3.053(6) . ?
K5 Te2 3.5543(11) 2 ?
K5 Te2 3.5543(11) 20 ?
K5 Te2 3.5543(11) 21 ?
K5 Te2 3.5543(11) 3 ?
K5 Te2 3.5543(11) 19 ?
K5 K2 4.207(4) 19 ?
K5 K2 4.207(4) 2 ?
K5 K2 4.207(4) 20 ?
K5 K2 4.207(4) 21 ?
K5 K2 4.207(4) 3 ?
K5 K2 4.207(4) . ?
K3 Te2 3.537(4) 17_554 ?
K3 Te1 3.585(4) 21 ?
K3 Te1 3.695(4) 3_565 ?
K3 K4 4.046(7) 3_565 ?
K3 K4 4.052(6) 21 ?
K3 K3 3.975(7) 17_554 ?
K3 K2 4.282(5) 18_554 ?
K3 K2 4.162(6) 21 ?
K3 O1 2.753(15) . ?
K3 O2 2.812(15) . ?
K2 Te2 3.542(4) 20 ?
K2 Te2 3.553(5) 3 ?
K2 Te1 3.829(4) 17_554 ?
K2 K3 4.161(6) 20 ?
K2 K3 4.693(6) 3 ?
K2 K3 4.282(5) 18_544 ?
K2 K2 4.882(6) 20 ?
K2 O3 2.952(18) 2_655 ?
K1 Te2 3.763(5) 2 ?
K1 Te2 3.763(5) 3 ?
K1 K4 4.369(8) 35_545 ?
K1 K4 4.369(8) 36_445 ?
K1 K4 4.369(8) 34 ?
K1 K3 4.380(4) 17_554 ?
K1 K3 4.380(4) 16_444 ?
K1 O2 3.035(17) 17_554 ?
K1 O2 3.035(17) 18_544 ?
K1 O2 3.035(17) 16_444 ?
O1 K4 3.026(15) 16_444 ?
O1 K4 3.026(15) 3_565 ?
O1 K3 2.753(15) 17_554 ?
O2 K4 2.962(15) 19_665 ?
O2 K4 2.862(14) 21 ?
O2 K1 3.034(17) 16_554 ?
O3 K4 3.051(15) 18_654 ?
O3 K4 2.928(16) 3_665 ?
O3 K2 2.952(18) 3_665 ?
O4 K4 3.053(6) 18_654 ?
O4 K4 3.053(6) 16_544 ?
O4 K4 3.053(6) 17_554 ?
O4 K4 3.053(6) 2_655 ?
O4 K4 3.053(6) 3_665 ?

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
Te2 Tl1 Te2 111.27(5) . 17_554 ?
Te2 Tl1 Te1 107.26(3) 17_554 . ?
Te2 Tl1 Te1 112.43(3) 17_554 17_554 ?
Te2 Tl1 Te1 112.43(3) . . ?
Te2 Tl1 Te1 107.26(3) . 17_554 ?
Te2 Tl1 K3 59.56(6) . 17_554 ?
Te2 Tl1 K3 59.56(6) 17_554 . ?
Te2 Tl1 K3 61.81(7) . . ?
Te2 Tl1 K3 61.81(7) 17_554 17_554 ?
Te2 Tl1 K2 66.61(7) 17_554 17_554 ?
Te2 Tl1 K2 177.09(7) 17_554 . ?
Te2 Tl1 K2 66.61(7) . . ?
Te2 Tl1 K2 177.09(7) . 17_554 ?
Te1 Tl1 Te1 106.15(6) . 17_554 ?
Te1 Tl1 K3 156.77(6) 17_554 . ?
Te1 Tl1 K3 97.07(6) . . ?
Te1 Tl1 K3 97.07(6) 17_554 17_554 ?
Te1 Tl1 K3 156.77(6) . 17_554 ?
Te1 Tl1 K2 72.29(7) 17_554 17_554 ?
Te1 Tl1 K2 70.36(7) 17_554 . ?
Te1 Tl1 K2 70.36(7) . 17_554 ?
Te1 Tl1 K2 72.29(7) . . ?
K3 Tl1 K3 59.72(11) . 17_554 ?
K2 Tl1 K3 117.51(9) 17_554 . ?
K2 Tl1 K3 117.55(8) . . ?
K2 Tl1 K3 117.50(9) . 17_554 ?
K2 Tl1 K3 117.56(8) 17_554 17_554 ?
K2 Tl1 K2 115.59(14) . 17_554 ?
Tl1 Te2 K5 139.29(4) . . ?
Tl1 Te2 K3 76.66(7) . 17_554 ?
Tl1 Te2 K3 74.85(7) . . ?
Tl1 Te2 K2 104.84(8) . 21 ?
Tl1 Te2 K2 67.94(7) . . ?
Tl1 Te2 K2 147.85(8) . 2 ?
Tl1 Te2 K1 101.15(8) . . ?
K5 Te2 K3 135.77(7) . . ?
K5 Te2 K2 71.37(7) . . ?
K5 Te2 K1 71.76(10) . . ?
K3 Te2 K5 133.99(7) 17_554 . ?
K3 Te2 K3 67.19(11) 17_554 . ?
K3 Te2 K2 128.38(10) . . ?
K3 Te2 K2 135.86(10) 17_554 21 ?
K3 Te2 K2 131.99(9) 17_554 . ?
K3 Te2 K2 74.30(9) 17_554 2 ?
K3 Te2 K1 73.67(10) 17_554 . ?
K3 Te2 K1 140.55(10) . . ?
K2 Te2 K5 72.72(7) 21 . ?
K2 Te2 K5 72.59(7) 2 . ?
K2 Te2 K3 81.38(10) 2 . ?
K2 Te2 K3 70.75(9) 21 . ?
K2 Te2 K2 86.97(8) 21 2 ?
K2 Te2 K2 143.82(11) 2 . ?
K2 Te2 K2 85.40(8) 21 . ?
K2 Te2 K1 83.68(8) 2 . ?
K2 Te2 K1 144.45(12) 21 . ?
K2 Te2 K1 82.30(7) . . ?
Tl1 Te1 K4 127.42(10) . . ?
Tl1 Te1 K4 128.65(9) . 19_665 ?
Tl1 Te1 K3 125.44(8) . 20 ?
Tl1 Te1 K3 130.08(7) . 2_665 ?
Tl1 Te1 K2 65.22(7) . 17_554 ?
Tl1 Te1 K2 63.90(7) . . ?
K4 Te1 K4 103.91(12) . 19_665 ?
K4 Te1 K3 69.33(10) . 20 ?
K4 Te1 K3 67.97(11) . 2_665 ?
K4 Te1 K3 66.51(9) 19_665 2_665 ?
K4 Te1 K2 125.43(10) 19_665 17_554 ?
K4 Te1 K2 85.69(12) . . ?
K4 Te1 K2 87.29(10) . 17_554 ?
K4 Te1 K2 126.24(10) 19_665 . ?
K3 Te1 K4 67.52(10) 20 19_665 ?
K3 Te1 K3 104.47(8) 20 2_665 ?
K3 Te1 K2 156.12(10) 20 17_554 ?
K3 Te1 K2 153.46(10) 2_665 . ?
K3 Te1 K2 67.22(9) 20 . ?
K3 Te1 K2 69.34(9) 2_665 17_554 ?
K2 Te1 K2 107.52(8) 17_554 . ?
Te1 K4 Te1 76.09(12) . 19_665 ?
Te1 K4 K4 116.5(2) . 2_655 ?
Te1 K4 K4 129.24(7) 19_665 2_655 ?
Te1 K4 K3 55.87(10) . 20 ?
Te1 K4 K3 57.85(10) . 2_665 ?
Te1 K4 K3 56.76(9) 19_665 20 ?
Te1 K4 K3 54.95(10) 19_665 2_665 ?
K3 K4 K4 173.21(17) 2_665 2_655 ?
K3 K4 K4 88.56(15) 20 2_655 ?
K3 K4 K3 90.59(14) 2_665 20 ?
O1 K4 Te1 90.5(3) 2_665 19_665 ?
O1 K4 Te1 86.1(2) 2_665 . ?
O1 K4 K4 136.6(3) 2_665 2_655 ?
O1 K4 K3 132.9(3) 2_665 20 ?
O1 K4 K3 42.9(3) 2_665 2_665 ?
O1 K4 O3 51.1(3) 2_665 18_654 ?
O1 K4 O4 90.0(3) 2_665 . ?
O2 K4 Te1 90.0(3) 20 19_665 ?
O2 K4 Te1 139.5(3) 19_665 . ?
O2 K4 Te1 88.6(4) 20 . ?
O2 K4 Te1 63.7(3) 19_665 19_665 ?
O2 K4 K4 45.1(3) 20 2_655 ?
O2 K4 K4 87.8(3) 19_665 2_655 ?
O2 K4 K3 134.5(3) 20 2_665 ?
O2 K4 K3 99.0(3) 19_665 2_665 ?
O2 K4 K3 96.0(3) 19_665 20 ?
O2 K4 K3 43.9(3) 20 20 ?
O2 K4 O1 97.8(3) 19_665 2_665 ?
O2 K4 O1 174.4(4) 20 2_665 ?
O2 K4 O2 87.4(6) 20 19_665 ?
O2 K4 O3 52.3(4) 20 2_655 ?
O2 K4 O3 135.5(4) 19_665 18_654 ?
O2 K4 O3 125.6(4) 20 18_654 ?
O2 K4 O4 92.0(3) 20 . ?
O2 K4 O4 90.0(3) 19_665 . ?
O3 K4 Te1 138.4(4) . . ?
O3 K4 Te1 133.9(3) 18_654 19_665 ?
O3 K4 Te1 133.9(4) 2_655 19_665 ?
O3 K4 Te1 93.2(4) . 19_665 ?
O3 K4 Te1 76.6(3) 18_654 . ?
O3 K4 Te1 77.4(3) 2_655 . ?
O3 K4 K4 96.2(3) 18_654 2_655 ?
O3 K4 K4 41.6(3) 2_655 2_655 ?
O3 K4 K4 101.5(4) . 2_655 ?
O3 K4 K3 145.9(4) . 20 ?
O3 K4 K3 131.7(3) 2_655 2_665 ?
O3 K4 K3 82.9(4) . 2_665 ?
O3 K4 K3 77.1(3) 2_655 20 ?
O3 K4 K3 79.0(3) 18_654 2_665 ?
O3 K4 K3 128.3(3) 18_654 20 ?
O3 K4 O1 124.4(4) 2_655 2_665 ?
O3 K4 O1 53.5(3) . 2_665 ?
O3 K4 O2 132.1(5) . 20 ?
O3 K4 O2 52.6(4) . 19_665 ?
O3 K4 O2 128.4(5) 2_655 19_665 ?
O3 K4 O3 73.4(5) 2_655 18_654 ?
O3 K4 O3 83.3(5) . 18_654 ?
O3 K4 O3 130.8(7) . 2_655 ?
O3 K4 O4 63.1(3) 18_654 . ?
O3 K4 O4 64.6(4) 2_655 . ?
O3 K4 O4 66.2(4) . . ?
O4 K4 Te1 130.36(17) . . ?
O4 K4 Te1 153.50(17) . 19_665 ?
O4 K4 K4 46.82(6) . 2_655 ?
O4 K4 K3 132.69(14) . 2_665 ?
O4 K4 K3 134.78(17) . 20 ?
Te2 K5 Te2 180.0 . 19 ?
Te2 K5 Te2 92.30(2) 21 20 ?
Te2 K5 Te2 87.70(2) 21 2 ?
Te2 K5 Te2 87.70(2) . 21 ?
Te2 K5 Te2 92.30(2) . 2 ?
Te2 K5 Te2 92.30(2) 19 21 ?
Te2 K5 Te2 92.30(2) 19 20 ?
Te2 K5 Te2 92.30(2) . 3 ?
Te2 K5 Te2 87.70(2) 3 20 ?
Te2 K5 Te2 87.70(2) 19 3 ?
Te2 K5 Te2 87.70(2) 19 2 ?
Te2 K5 Te2 180.00(4) 21 3 ?
Te2 K5 Te2 92.30(2) 3 2 ?
Te2 K5 Te2 87.70(2) . 20 ?
Te2 K5 Te2 180.00(7) 20 2 ?
Te2 K5 K2 55.44(7) 3 3 ?
Te2 K5 K2 124.56(7) 19 . ?
Te2 K5 K2 126.49(6) . 3 ?
Te2 K5 K2 53.69(6) 2 3 ?
Te2 K5 K2 53.69(6) 20 21 ?
Te2 K5 K2 53.69(6) 19 20 ?
Te2 K5 K2 124.56(7) 21 3 ?
Te2 K5 K2 53.51(6) 3 20 ?
Te2 K5 K2 53.51(6) 20 . ?
Te2 K5 K2 124.56(7) 2 20 ?
Te2 K5 K2 126.31(6) 2 21 ?
Te2 K5 K2 126.31(6) 19 2 ?
Te2 K5 K2 53.51(6) 19 3 ?
Te2 K5 K2 126.49(6) 3 2 ?
Te2 K5 K2 55.44(7) 2 2 ?
Te2 K5 K2 126.31(6) 20 3 ?
Te2 K5 K2 124.56(7) . 19 ?
Te2 K5 K2 126.31(6) . 20 ?
Te2 K5 K2 55.44(7) 19 19 ?
Te2 K5 K2 126.49(6) 21 20 ?
Te2 K5 K2 53.69(6) 21 19 ?
Te2 K5 K2 55.44(7) 20 20 ?
Te2 K5 K2 126.31(6) 3 19 ?
Te2 K5 K2 53.69(6) . 2 ?
Te2 K5 K2 126.49(6) 20 19 ?
Te2 K5 K2 53.51(6) 21 2 ?
Te2 K5 K2 53.51(6) 2 19 ?
Te2 K5 K2 124.56(7) 20 2 ?
Te2 K5 K2 53.51(6) . 21 ?
Te2 K5 K2 55.44(7) . . ?
Te2 K5 K2 126.49(6) 19 21 ?
Te2 K5 K2 53.69(6) 3 . ?
Te2 K5 K2 55.44(7) 21 21 ?
Te2 K5 K2 126.49(6) 2 . ?
Te2 K5 K2 124.56(7) 3 21 ?
Te2 K5 K2 126.31(6) 21 . ?
K2 K5 K2 70.94(5) 19 2 ?
K2 K5 K2 109.06(5) 21 20 ?
K2 K5 K2 109.06(5) 2 . ?
K2 K5 K2 70.94(5) 21 2 ?
K2 K5 K2 109.06(5) 3 . ?
K2 K5 K2 109.06(5) 3 2 ?
K2 K5 K2 109.06(5) 19 20 ?
K2 K5 K2 180.00(12) 20 2 ?
K2 K5 K2 70.94(5) 21 . ?
K2 K5 K2 109.06(5) 19 21 ?
K2 K5 K2 70.94(5) 20 . ?
K2 K5 K2 70.94(5) 19 3 ?
K2 K5 K2 70.94(5) 3 20 ?
K2 K5 K2 180.00(12) 21 3 ?
K2 K5 K2 180.0 19 . ?
Tl1 K3 K4 152.02(12) . 3_565 ?
Tl1 K3 K4 118.55(13) . 21 ?
Tl1 K3 K2 95.85(9) . 18_554 ?
Tl1 K3 K2 76.95(9) . 21 ?
Te2 K3 Tl1 43.78(5) 17_554 . ?
Te2 K3 Tl1 43.34(5) . . ?
Te2 K3 Te2 81.44(9) 17_554 . ?
Te2 K3 Te1 100.89(10) 17_554 3_565 ?
Te2 K3 Te1 173.25(13) . 3_565 ?
Te2 K3 Te1 172.54(13) 17_554 21 ?
Te2 K3 K4 125.78(12) 17_554 3_565 ?
Te2 K3 K4 127.83(13) . 21 ?
Te2 K3 K4 117.75(13) 17_554 21 ?
Te2 K3 K4 119.35(13) . 3_565 ?
Te2 K3 K3 57.70(8) 17_554 17_554 ?
Te2 K3 K3 55.11(9) . 17_554 ?
Te2 K3 K2 53.01(8) 17_554 18_554 ?
Te2 K3 K2 121.62(11) . 18_554 ?
Te2 K3 K2 119.70(13) 17_554 21 ?
Te2 K3 K2 53.46(8) . 21 ?
Te1 K3 Tl1 141.28(11) 3_565 . ?
Te1 K3 Tl1 137.12(11) 21 . ?
Te1 K3 Te2 102.87(10) 21 . ?
Te1 K3 Te1 75.53(8) 21 3_565 ?
Te1 K3 K4 57.53(9) 21 3_565 ?
Te1 K3 K4 56.73(10) 3_565 21 ?
Te1 K3 K4 54.18(9) 3_565 3_565 ?
Te1 K3 K4 54.80(9) 21 21 ?
Te1 K3 K3 129.76(14) 21 17_554 ?
Te1 K3 K3 120.78(11) 3_565 17_554 ?
Te1 K3 K2 128.80(11) 3_565 21 ?
Te1 K3 K2 127.03(13) 21 18_554 ?
Te1 K3 K2 56.81(8) 3_565 18_554 ?
Te1 K3 K2 60.19(8) 21 21 ?
K4 K3 K4 89.41(14) 3_565 21 ?
K4 K3 K2 111.60(13) 3_565 21 ?
K4 K3 K2 75.29(11) 3_565 18_554 ?
K4 K3 K2 76.35(11) 21 21 ?
K4 K3 K2 106.68(13) 21 18_554 ?
K3 K3 Tl1 60.14(5) 17_554 . ?
K3 K3 K4 175.03(18) 17_554 21 ?
K3 K3 K4 92.08(9) 17_554 3_565 ?
K3 K3 K2 69.17(11) 17_554 18_554 ?
K3 K3 K2 107.44(14) 17_554 21 ?
K2 K3 K2 172.71(15) 21 18_554 ?
O1 K3 Tl1 103.9(3) . . ?
O1 K3 Te2 88.7(3) . 17_554 ?
O1 K3 Te2 86.6(3) . . ?
O1 K3 Te1 97.5(3) . 21 ?
O1 K3 Te1 87.2(3) . 3_565 ?
O1 K3 K4 137.2(3) . 21 ?
O1 K3 K4 48.4(3) . 3_565 ?
O1 K3 K3 43.8(3) . 17_554 ?
O1 K3 K2 61.36(9) . 18_554 ?
O1 K3 K2 121.04(15) . 21 ?
O1 K3 O2 172.9(4) . . ?
O2 K3 Tl1 73.7(3) . . ?
O2 K3 Te2 95.7(3) . . ?
O2 K3 Te2 85.0(3) . 17_554 ?
O2 K3 Te1 88.5(3) . 21 ?
O2 K3 Te1 90.8(3) . 3_565 ?
O2 K3 K4 44.9(3) . 21 ?
O2 K3 K4 134.3(3) . 3_565 ?
O2 K3 K3 133.3(3) . 17_554 ?
O2 K3 K2 112.0(3) . 18_554 ?
O2 K3 K2 65.3(3) . 21 ?
Tl1 K2 Te1 43.81(5) . . ?
Tl1 K2 Te1 44.42(5) . 17_554 ?
Tl1 K2 K5 98.63(11) . . ?
Tl1 K2 K3 93.42(11) . 20 ?
Tl1 K2 K3 146.94(11) . 3 ?
Tl1 K2 K3 96.05(10) . 18_544 ?
Tl1 K2 K2 153.12(10) . 20 ?
Te2 K2 Tl1 121.96(12) 3 . ?
Te2 K2 Tl1 117.31(13) 20 . ?
Te2 K2 Tl1 45.45(6) . . ?
Te2 K2 Te2 90.65(11) 3 . ?
Te2 K2 Te2 86.33(10) 20 . ?
Te2 K2 Te2 87.92(10) 20 3 ?
Te2 K2 Te1 160.73(15) 20 17_554 ?
Te2 K2 Te1 98.47(10) 20 . ?
Te2 K2 Te1 77.13(9) . . ?
Te2 K2 Te1 165.73(14) 3 . ?
Te2 K2 Te1 75.35(9) . 17_554 ?
Te2 K2 Te1 98.07(10) 3 17_554 ?
Te2 K2 K5 53.19(6) . . ?
Te2 K2 K5 53.72(6) 3 . ?
Te2 K2 K5 53.78(6) 20 . ?
Te2 K2 K3 95.39(10) 20 3 ?
Te2 K2 K3 139.30(12) 3 20 ?
Te2 K2 K3 55.79(8) 20 20 ?
Te2 K2 K3 140.54(13) . 3 ?
Te2 K2 K3 52.69(8) 3 18_544 ?
Te2 K2 K3 138.91(13) 20 18_544 ?
Te2 K2 K3 103.31(11) . 18_544 ?
Te2 K2 K3 103.32(12) . 20 ?
Te2 K2 K3 50.17(8) 3 3 ?
Te2 K2 K2 48.28(9) 20 20 ?
Te2 K2 K2 107.68(6) . 20 ?
Te2 K2 K2 46.43(3) 3 20 ?
Te1 K2 Te1 71.94(8) 17_554 . ?
Te1 K2 K5 116.11(11) 17_554 . ?
Te1 K2 K5 120.80(12) . . ?
Te1 K2 K3 140.74(13) . 3 ?
Te1 K2 K3 122.58(11) . 18_544 ?
Te1 K2 K3 53.85(7) 17_554 18_544 ?
Te1 K2 K3 122.33(12) 17_554 20 ?
Te1 K2 K3 52.59(8) . 20 ?
Te1 K2 K3 102.53(10) 17_554 3 ?
Te1 K2 K2 143.55(12) 17_554 20 ?
Te1 K2 K2 144.50(13) . 20 ?
K5 K2 K3 96.93(10) . 3 ?
K5 K2 K3 100.52(11) . 18_544 ?
K5 K2 K2 54.53(3) . 20 ?
K3 K2 K5 105.70(10) 20 . ?
K3 K2 K3 52.34(10) 18_544 3 ?
K3 K2 K3 150.38(13) 20 18_544 ?
K3 K2 K3 110.12(11) 20 3 ?
K3 K2 K2 92.90(13) 20 20 ?
K3 K2 K2 51.47(8) 3 20 ?
K3 K2 K2 91.20(10) 18_544 20 ?
O3 K2 Tl1 95.2(3) 2_655 . ?
O3 K2 Te2 120.4(3) 2_655 20 ?
O3 K2 Te2 140.7(3) 2_655 . ?
O3 K2 Te2 116.5(3) 2_655 3 ?
O3 K2 Te1 71.1(3) 2_655 . ?
O3 K2 Te1 73.2(3) 2_655 17_554 ?
O3 K2 K5 166.0(3) 2_655 . ?
O3 K2 K3 70.1(3) 2_655 3 ?
O3 K2 K3 76.1(3) 2_655 18_544 ?
O3 K2 K3 75.1(3) 2_655 20 ?
O3 K2 K2 111.6(3) 2_655 20 ?
Te2 K1 Te2 85.87(14) 3 . ?
Te2 K1 Te2 85.87(14) 2 . ?
Te2 K1 Te2 85.87(14) 2 3 ?
Te2 K1 K4 108.77(9) 2 34 ?
Te2 K1 K4 105.94(8) 3 35_545 ?
Te2 K1 K4 105.94(8) 2 36_445 ?
Te2 K1 K4 161.49(16) 3 34 ?
Te2 K1 K4 108.77(9) . 35_545 ?
Te2 K1 K4 105.94(8) . 34 ?
Te2 K1 K4 108.77(9) 3 36_445 ?
Te2 K1 K4 161.49(16) . 36_445 ?
Te2 K1 K4 161.49(16) 2 35_545 ?
Te2 K1 K5 51.86(9) 3 . ?
Te2 K1 K5 51.86(9) 2 . ?
Te2 K1 K5 51.86(9) . . ?
Te2 K1 K3 99.71(8) 2 17_554 ?
Te2 K1 K3 99.71(8) 3 16_444 ?
Te2 K1 K3 50.80(5) 2 16_444 ?
Te2 K1 K3 135.23(14) . 16_444 ?
Te2 K1 K3 50.80(5) . 17_554 ?
Te2 K1 K3 135.23(14) 3 17_554 ?
K4 K1 K4 57.12(15) 34 35_545 ?
K4 K1 K4 57.12(15) 34 36_445 ?
K4 K1 K4 57.12(15) 35_545 36_445 ?
K4 K1 K3 55.18(10) 36_445 16_444 ?
K4 K1 K3 112.05(17) 35_545 16_444 ?
K4 K1 K3 82.10(12) 34 16_444 ?
K4 K1 K3 82.10(12) 35_545 17_554 ?
K4 K1 K3 112.06(17) 36_445 17_554 ?
K4 K1 K3 55.18(10) 34 17_554 ?
K5 K1 K4 146.50(9) . 34 ?
K5 K1 K4 146.49(9) . 35_545 ?
K5 K1 K4 146.49(9) . 36_445 ?
K5 K1 K3 97.65(11) . 16_444 ?
K5 K1 K3 97.65(11) . 17_554 ?
K3 K1 K3 118.26(5) 17_554 16_444 ?
O2 K1 Te2 78.2(3) 18_544 3 ?
O2 K1 Te2 135.6(3) 17_554 2 ?
O2 K1 Te2 132.9(3) 16_444 . ?
O2 K1 Te2 132.9(3) 17_554 3 ?
O2 K1 Te2 135.6(3) 18_544 . ?
O2 K1 Te2 132.9(3) 18_544 2 ?
O2 K1 Te2 78.2(3) 16_444 2 ?
O2 K1 Te2 78.2(3) 17_554 . ?
O2 K1 Te2 135.6(3) 16_444 3 ?
O2 K1 K4 40.7(3) 18_544 35_545 ?
O2 K1 K4 83.5(3) 17_554 36_445 ?
O2 K1 K4 40.7(3) 16_444 36_445 ?
O2 K1 K4 83.5(3) 16_444 35_545 ?
O2 K1 K4 42.6(3) 18_544 36_445 ?
O2 K1 K4 40.7(3) 17_554 34 ?
O2 K1 K4 42.6(3) 16_444 34 ?
O2 K1 K4 83.5(3) 18_544 34 ?
O2 K1 K4 42.6(3) 17_554 35_545 ?
O2 K1 K5 130.0(3) 17_554 . ?
O2 K1 K5 130.0(3) 16_444 . ?
O2 K1 K5 130.0(3) 18_544 . ?
O2 K1 K3 122.7(3) 18_544 17_554 ?
O2 K1 K3 39.6(3) 16_444 16_444 ?
O2 K1 K3 122.7(3) 17_554 16_444 ?
O2 K1 K3 88.5(3) 16_444 17_554 ?
O2 K1 K3 39.6(3) 17_554 17_554 ?
O2 K1 K3 88.5(3) 18_544 16_444 ?
O2 K1 O2 83.1(4) 17_554 18_544 ?
O2 K1 O2 83.1(4) 17_554 16_444 ?
O2 K1 O2 83.1(4) 18_544 16_444 ?
K4 O1 K4 90.5(6) 3_565 16_444 ?
K3 O1 K4 88.74(14) . 3_565 ?
K3 O1 K4 88.74(14) 17_554 16_444 ?
K3 O1 K4 175.13(18) 17_554 3_565 ?
K3 O1 K4 175.13(18) . 16_444 ?
K3 O1 K3 92.4(6) . 17_554 ?
K4 O2 K4 91.7(4) 21 19_665 ?
K4 O2 K1 95.6(5) 21 16_554 ?
K4 O2 K1 93.5(5) 19_665 16_554 ?
K3 O2 K4 91.2(4) . 21 ?
K3 O2 K4 168.8(6) . 19_665 ?
K3 O2 K1 97.0(4) . 16_554 ?
K4 O3 K4 94.8(5) . 18_654 ?
K4 O3 K4 94.0(5) . 3_665 ?
K4 O3 K4 101.0(5) 3_665 18_654 ?
K4 O3 K2 126.1(6) . 3_665 ?
K4 O3 K2 119.4(5) 3_665 3_665 ?
K2 O3 K4 116.0(5) 3_665 18_654 ?
K4 O4 K4 98.18(19) . 17_554 ?
K4 O4 K4 173.64(19) 3_665 17_554 ?
K4 O4 K4 86.35(13) 2_655 3_665 ?
K4 O4 K4 86.35(13) 17_554 18_654 ?
K4 O4 K4 98.19(19) 3_665 18_654 ?
K4 O4 K4 89.49(17) 2_655 17_554 ?
K4 O4 K4 89.49(17) . 18_654 ?
K4 O4 K4 86.35(13) 16_544 17_554 ?
K4 O4 K4 89.48(17) 3_665 16_544 ?
K4 O4 K4 173.65(19) 2_655 18_654 ?
K4 O4 K4 86.35(13) 2_655 . ?
K4 O4 K4 86.35(13) 16_544 18_654 ?
K4 O4 K4 86.35(13) 3_665 . ?
K4 O4 K4 98.18(19) 2_655 16_544 ?
K4 O4 K4 173.64(19) 16_544 . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


_vrf_RINTA01_Compound8           
; 
PROBLEM:  The value of Rint is greater than 0.18
RESPONSE: Due to fourfold twinning aside further adhesives at the crystal.
;

_vrf_PLAT306_Compound8           
; 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: Solvent water. H atom assignment not feasible. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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data_Compound9
_database_code_depnum_ccdc_archive 'CCDC 1430789'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H10 K4 N2 O Pb Se4'
_chemical_formula_sum            'C2 H10 K4 N2 O Pb Se4'
_chemical_formula_weight         757.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0377(5)
_cell_length_b                   8.1958(5)
_cell_length_c                   12.6944(7)
_cell_angle_alpha                92.602(2)
_cell_angle_beta                 102.770(2)
_cell_angle_gamma                93.193(2)
_cell_volume                     812.87(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.333
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1606 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.2798.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3464
_reflns_number_total             3613
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.133
_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)+1.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Others
 Uiso(H1A)=Uiso(H1B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1E,H1F), C2(H2C,H2D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pb Pb 0.77327(2) 0.84305(2) 0.76186(2) 0.00518(4) Uani 1 1 d . . . . .
Se1 Se 0.96029(4) 0.59783(4) 0.81543(3) 0.00789(8) Uani 1 1 d . . . . .
Se2 Se 0.49367(4) 0.74571(4) 0.61903(3) 0.00779(8) Uani 1 1 d . . . . .
Se3 Se 0.94237(4) 1.07188(4) 0.68575(3) 0.00730(7) Uani 1 1 d . . . . .
Se4 Se 0.68608(4) 0.95340(4) 0.93570(3) 0.00834(8) Uani 1 1 d . . . . .
K1 K 0.98950(10) 0.24762(9) 0.93358(6) 0.01093(16) Uani 1 1 d . . . . .
K2 K 0.65941(10) 0.37293(10) 0.64391(6) 0.01213(16) Uani 1 1 d . . . . .
K3 K 0.27353(10) 0.08258(10) 0.55396(6) 0.01047(15) Uani 1 1 d . . . . .
K4 K 0.28022(9) -0.11353(10) 0.81338(6) 0.01041(15) Uani 1 1 d . . . . .
O1 O 0.4624(4) 0.1952(4) 0.7587(2) 0.0144(6) Uani 1 1 d . . . . .
N1 N 0.3925(5) 0.4985(4) 0.8534(3) 0.0153(7) Uani 1 1 d . . . . .
H1C H 0.460(6) 0.566(6) 0.832(4) 0.018 Uiso 1 1 d R . . . .
H1D H 0.288(6) 0.526(6) 0.818(4) 0.018 Uiso 1 1 d R . . . .
N2 N 0.1788(4) 0.3988(4) 0.5956(3) 0.0139(7) Uani 1 1 d . . . . .
H2A H 0.1412 0.4063 0.6581 0.017 Uiso 1 1 calc R . . . .
H2B H 0.2672 0.4748 0.5995 0.017 Uiso 1 1 calc R . . . .
C1 C 0.4159(5) 0.5289(5) 0.9711(3) 0.0143(8) Uani 1 1 d . . . . .
H1E H 0.3217 0.4704 0.9958 0.017 Uiso 1 1 calc R . . . .
H1F H 0.4124 0.6475 0.9885 0.017 Uiso 1 1 calc R . . . .
C2 C 0.0401(5) 0.4178(4) 0.5009(3) 0.0128(8) Uani 1 1 d . . . . .
H2C H -0.0505 0.3297 0.4980 0.015 Uiso 1 1 calc R . . . .
H2D H 0.0853 0.4027 0.4348 0.015 Uiso 1 1 calc R . . . .
H1A H 0.538(6) 0.160(6) 0.803(4) 0.021(9) Uiso 1 1 d . . . . .
H1B H 0.443(6) 0.266(6) 0.788(4) 0.021(9) Uiso 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
Pb Se1 2.6019(4) . ?
Pb Se2 2.6157(4) . ?
Pb Se3 2.5999(4) . ?
Pb Se4 2.5985(4) . ?
Pb K1 4.0368(8) 2_767 ?
Pb K1 3.9741(8) 1_565 ?
Pb K2 4.0500(8) . ?
Pb K3 4.0208(8) 2_666 ?
Pb K4 3.9745(8) 1_665 ?
Pb K4 4.1883(8) 1_565 ?
Se1 K1 3.2945(9) . ?
Se1 K1 3.3056(8) 2_767 ?
Se1 K2 3.2860(9) . ?
Se1 K4 3.4010(8) 1_665 ?
Se2 K2 3.4006(9) . ?
Se2 K2 3.3701(9) 2_666 ?
Se2 K3 3.3972(9) 1_565 ?
Se2 K3 3.4796(9) 2_666 ?
Se2 K4 3.4921(9) 1_565 ?
Se3 K1 3.3342(8) 1_565 ?
Se3 K2 3.4282(9) 1_565 ?
Se3 K3 3.3083(8) 2_666 ?
Se3 K3 3.4420(8) 1_665 ?
Se3 K4 3.3237(8) 1_665 ?
Se4 K1 3.3289(8) 2_767 ?
Se4 K1 3.3381(9) 1_565 ?
Se4 K4 3.2921(8) 1_565 ?
Se4 K4 3.3379(9) 2_667 ?
K1 Pb 3.9742(8) 1_545 ?
K1 Pb 4.0368(8) 2_767 ?
K1 Se1 3.3056(8) 2_767 ?
K1 Se3 3.3342(8) 1_545 ?
K1 Se4 3.3289(8) 2_767 ?
K1 Se4 3.3381(9) 1_545 ?
K1 K1 4.3760(16) 2_767 ?
K1 K1 4.4630(16) 2_757 ?
K1 K2 4.2366(11) . ?
K1 K4 4.2996(11) 1_655 ?
K1 K4 4.3999(11) 2_657 ?
K2 Se2 3.3701(9) 2_666 ?
K2 Se3 3.4281(9) 1_545 ?
K2 K2 4.6262(16) 2_666 ?
K2 K3 4.5287(11) 2_656 ?
K2 K3 3.7352(11) . ?
K2 O1 2.776(3) . ?
K2 H1A 3.01(5) . ?
K2 H1B 2.92(5) . ?
K3 Pb 4.0208(8) 2_666 ?
K3 Se2 3.3972(9) 1_545 ?
K3 Se2 3.4797(8) 2_666 ?
K3 Se3 3.4420(8) 1_445 ?
K3 Se3 3.3083(8) 2_666 ?
K3 K3 4.4214(15) 2_556 ?
K3 K3 4.4214(15) 2_656 ?
K3 K4 3.7207(11) . ?
K3 O1 2.792(3) . ?
K3 N2 2.801(3) . ?
K3 C2 3.421(4) . ?
K4 Pb 4.1883(8) 1_545 ?
K4 Pb 3.9745(8) 1_445 ?
K4 Se1 3.4010(8) 1_445 ?
K4 Se2 3.4921(9) 1_545 ?
K4 Se3 3.3237(8) 1_445 ?
K4 Se4 3.2921(8) 1_545 ?
K4 Se4 3.3379(9) 2_667 ?
K4 K1 4.3999(11) 2_657 ?
K4 K1 4.2995(11) 1_455 ?
K4 O1 3.037(3) . ?
K4 N1 3.383(4) 1_545 ?
K4 H1A 2.99(5) . ?
O1 H1A 0.80(5) . ?
O1 H1B 0.72(5) . ?
N1 K4 3.383(4) 1_565 ?
N1 H1C 0.84(5) . ?
N1 H1D 0.91(5) . ?
N1 C1 1.471(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.469(5) . ?
C1 C1 1.502(7) 2_667 ?
C1 H1E 0.9900 . ?
C1 H1F 0.9900 . ?
C2 C2 1.525(7) 2_566 ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?

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 Pb Se2 110.589(12) . . ?
Se1 Pb K1 54.701(14) . 2_767 ?
Se1 Pb K1 110.025(14) . 1_565 ?
Se1 Pb K2 54.045(14) . . ?
Se1 Pb K3 110.163(14) . 2_666 ?
Se1 Pb K4 125.149(14) . 1_565 ?
Se1 Pb K4 57.870(14) . 1_665 ?
Se2 Pb K1 139.291(14) . 1_565 ?
Se2 Pb K1 138.819(14) . 2_767 ?
Se2 Pb K2 56.544(14) . . ?
Se2 Pb K3 58.785(13) . 2_666 ?
Se2 Pb K4 56.200(14) . 1_565 ?
Se2 Pb K4 143.810(14) . 1_665 ?
Se3 Pb Se1 110.939(12) . . ?
Se3 Pb Se2 109.942(12) . . ?
Se3 Pb K1 56.398(14) . 1_565 ?
Se3 Pb K1 111.208(14) . 2_767 ?
Se3 Pb K2 127.591(14) . . ?
Se3 Pb K3 55.034(13) . 2_666 ?
Se3 Pb K4 123.733(14) . 1_565 ?
Se3 Pb K4 56.158(14) . 1_665 ?
Se4 Pb Se1 107.019(12) . . ?
Se4 Pb Se2 107.961(12) . . ?
Se4 Pb Se3 110.308(12) . . ?
Se4 Pb K1 55.223(14) . 2_767 ?
Se4 Pb K1 56.488(14) . 1_565 ?
Se4 Pb K2 122.083(15) . . ?
Se4 Pb K3 142.814(14) . 2_666 ?
Se4 Pb K4 51.815(13) . 1_565 ?
Se4 Pb K4 108.229(14) . 1_665 ?
K1 Pb K1 67.708(19) 1_565 2_767 ?
K1 Pb K2 163.915(16) 1_565 . ?
K1 Pb K2 97.947(16) 2_767 . ?
K1 Pb K3 108.603(17) 1_565 2_666 ?
K1 Pb K4 65.492(16) 1_565 1_665 ?
K1 Pb K4 98.241(16) 2_767 1_565 ?
K1 Pb K4 97.109(16) 1_565 1_565 ?
K2 Pb K4 92.016(16) . 1_565 ?
K3 Pb K1 157.373(16) 2_666 2_767 ?
K3 Pb K2 81.690(16) 2_666 . ?
K3 Pb K4 104.384(16) 2_666 1_565 ?
K4 Pb K1 66.621(16) 1_665 2_767 ?
K4 Pb K2 102.804(16) 1_665 . ?
K4 Pb K3 91.280(16) 1_665 2_666 ?
K4 Pb K4 159.91(2) 1_665 1_565 ?
Pb Se1 K1 85.327(17) . 2_767 ?
Pb Se1 K1 145.923(19) . . ?
Pb Se1 K2 86.092(17) . . ?
Pb Se1 K4 81.748(17) . 1_665 ?
K1 Se1 K1 83.06(2) . 2_767 ?
K1 Se1 K4 81.99(2) 2_767 1_665 ?
K1 Se1 K4 127.76(2) . 1_665 ?
K2 Se1 K1 135.50(2) . 2_767 ?
K2 Se1 K1 80.15(2) . . ?
K2 Se1 K4 139.39(2) . 1_665 ?
Pb Se2 K2 83.533(16) . . ?
Pb Se2 K2 143.264(19) . 2_666 ?
Pb Se2 K3 107.124(18) . 1_565 ?
Pb Se2 K3 81.206(16) . 2_666 ?
Pb Se2 K4 85.306(16) . 1_565 ?
K2 Se2 K2 86.20(2) 2_666 . ?
K2 Se2 K3 84.01(2) 2_666 1_565 ?
K2 Se2 K3 100.20(2) . 2_666 ?
K2 Se2 K3 66.07(2) 2_666 2_666 ?
K2 Se2 K4 130.04(2) 2_666 1_565 ?
K2 Se2 K4 118.63(2) . 1_565 ?
K3 Se2 K2 169.17(2) 1_565 . ?
K3 Se2 K3 80.01(2) 1_565 2_666 ?
K3 Se2 K4 137.00(2) 2_666 1_565 ?
K3 Se2 K4 65.359(19) 1_565 1_565 ?
Pb Se3 K1 83.101(17) . 1_565 ?
Pb Se3 K2 102.489(17) . 1_565 ?
Pb Se3 K3 135.033(18) . 1_665 ?
Pb Se3 K3 84.874(17) . 2_666 ?
Pb Se3 K4 83.323(17) . 1_665 ?
K1 Se3 K2 77.57(2) 1_565 1_565 ?
K1 Se3 K3 121.28(2) 1_565 1_665 ?
K2 Se3 K3 118.57(2) 1_565 1_665 ?
K3 Se3 K1 155.62(2) 2_666 1_565 ?
K3 Se3 K2 84.47(2) 2_666 1_565 ?
K3 Se3 K3 81.81(2) 2_666 1_665 ?
K3 Se3 K4 119.07(2) 2_666 1_665 ?
K4 Se3 K1 80.45(2) 1_665 1_565 ?
K4 Se3 K2 156.34(2) 1_665 1_565 ?
K4 Se3 K3 66.70(2) 1_665 1_665 ?
Pb Se4 K1 83.044(17) . 1_565 ?
Pb Se4 K1 84.899(17) . 2_767 ?
Pb Se4 K4 160.246(18) . 2_667 ?
Pb Se4 K4 89.839(17) . 1_565 ?
K1 Se4 K1 84.04(2) 2_767 1_565 ?
K1 Se4 K4 80.32(2) 2_767 2_667 ?
K4 Se4 K1 139.90(2) 1_565 2_767 ?
K4 Se4 K1 134.76(2) 1_565 1_565 ?
K4 Se4 K1 82.46(2) 2_667 1_565 ?
K4 Se4 K4 109.905(18) 1_565 2_667 ?
Pb K1 Pb 112.293(19) 1_545 2_767 ?
Pb K1 K1 55.479(16) 2_767 2_757 ?
Pb K1 K1 155.80(3) 1_545 2_767 ?
Pb K1 K1 84.12(2) 2_767 2_767 ?
Pb K1 K1 56.814(17) 1_545 2_757 ?
Pb K1 K2 168.27(2) 2_767 . ?
Pb K1 K2 70.255(17) 1_545 . ?
Pb K1 K4 57.258(15) 1_545 1_655 ?
Pb K1 K4 88.472(18) 1_545 2_657 ?
Pb K1 K4 56.012(14) 2_767 2_657 ?
Pb K1 K4 89.072(18) 2_767 1_655 ?
Se1 K1 Pb 118.44(2) . 1_545 ?
Se1 K1 Pb 39.971(11) 2_767 2_767 ?
Se1 K1 Pb 129.26(2) . 2_767 ?
Se1 K1 Pb 137.12(2) 2_767 1_545 ?
Se1 K1 Se1 96.94(2) . 2_767 ?
Se1 K1 Se3 86.15(2) . 1_545 ?
Se1 K1 Se3 176.90(3) 2_767 1_545 ?
Se1 K1 Se4 129.57(3) . 1_545 ?
Se1 K1 Se4 134.20(3) . 2_767 ?
Se1 K1 Se4 98.68(2) 2_767 1_545 ?
Se1 K1 Se4 78.125(18) 2_767 2_767 ?
Se1 K1 K1 175.20(3) . 2_757 ?
Se1 K1 K1 87.67(2) 2_767 2_757 ?
Se1 K1 K1 48.360(16) 2_767 2_767 ?
Se1 K1 K1 48.578(17) . 2_767 ?
Se1 K1 K2 130.32(3) 2_767 . ?
Se1 K1 K2 49.836(16) . . ?
Se1 K1 K4 117.20(2) . 1_655 ?
Se1 K1 K4 128.05(2) 2_767 1_655 ?
Se1 K1 K4 124.34(2) . 2_657 ?
Se1 K1 K4 49.945(16) 2_767 2_657 ?
Se3 K1 Pb 137.24(2) 1_545 2_767 ?
Se3 K1 Pb 40.500(11) 1_545 1_545 ?
Se3 K1 Se4 79.493(19) 1_545 1_545 ?
Se3 K1 K1 134.72(3) 1_545 2_767 ?
Se3 K1 K1 89.25(2) 1_545 2_757 ?
Se3 K1 K2 52.205(16) 1_545 . ?
Se3 K1 K4 128.26(2) 1_545 2_657 ?
Se3 K1 K4 49.668(16) 1_545 1_655 ?
Se4 K1 Pb 90.436(18) 1_545 2_767 ?
Se4 K1 Pb 40.469(11) 1_545 1_545 ?
Se4 K1 Pb 39.878(10) 2_767 2_767 ?
Se4 K1 Pb 91.663(19) 2_767 1_545 ?
Se4 K1 Se3 99.52(2) 2_767 1_545 ?
Se4 K1 Se4 95.96(2) 2_767 1_545 ?
Se4 K1 K1 48.065(16) 2_767 2_757 ?
Se4 K1 K1 47.891(16) 1_545 2_757 ?
Se4 K1 K1 111.68(3) 2_767 2_767 ?
Se4 K1 K1 126.41(3) 1_545 2_767 ?
Se4 K1 K2 151.25(3) 2_767 . ?
Se4 K1 K2 84.69(2) 1_545 . ?
Se4 K1 K4 49.932(16) 2_767 1_655 ?
Se4 K1 K4 88.76(2) 1_545 1_655 ?
Se4 K1 K4 48.770(16) 1_545 2_657 ?
Se4 K1 K4 87.20(2) 2_767 2_657 ?
K1 K1 K1 136.01(4) 2_767 2_757 ?
K1 K1 K4 86.48(2) 2_767 2_657 ?
K2 K1 K1 125.79(3) . 2_757 ?
K2 K1 K1 90.19(3) . 2_767 ?
K2 K1 K4 113.52(2) . 2_657 ?
K2 K1 K4 101.46(2) . 1_655 ?
K4 K1 K1 58.04(2) 2_657 2_757 ?
K4 K1 K1 144.07(3) 1_655 2_767 ?
K4 K1 K1 60.25(2) 1_655 2_757 ?
K4 K1 K4 118.28(2) 1_655 2_657 ?
Pb K2 K1 85.775(18) . . ?
Pb K2 K2 81.60(2) . 2_666 ?
Pb K2 K3 154.50(2) . 2_656 ?
Pb K2 H1A 112.3(9) . . ?
Pb K2 H1B 99.1(10) . . ?
Se1 K2 Pb 39.863(11) . . ?
Se1 K2 Se2 144.60(3) . 2_666 ?
Se1 K2 Se2 79.79(2) . . ?
Se1 K2 Se3 84.76(2) . 1_545 ?
Se1 K2 K1 50.010(16) . . ?
Se1 K2 K2 117.61(3) . 2_666 ?
Se1 K2 K3 157.02(3) . . ?
Se1 K2 K3 126.91(2) . 2_656 ?
Se1 K2 H1A 98.5(9) . . ?
Se1 K2 H1B 100.6(10) . . ?
Se2 K2 Pb 39.923(11) . . ?
Se2 K2 Pb 124.98(2) 2_666 . ?
Se2 K2 Se2 93.80(2) 2_666 . ?
Se2 K2 Se3 93.70(2) 2_666 1_545 ?
Se2 K2 Se3 162.20(3) . 1_545 ?
Se2 K2 K1 121.92(2) . . ?
Se2 K2 K1 143.67(3) 2_666 . ?
Se2 K2 K2 47.177(16) 2_666 2_666 ?
Se2 K2 K2 46.625(16) . 2_666 ?
Se2 K2 K3 58.374(18) 2_666 . ?
Se2 K2 K3 141.82(2) . 2_656 ?
Se2 K2 K3 48.249(15) 2_666 2_656 ?
Se2 K2 K3 102.99(2) . . ?
Se2 K2 H1A 115.4(9) 2_666 . ?
Se2 K2 H1A 115.5(10) . . ?
Se2 K2 H1B 114.6(10) 2_666 . ?
Se2 K2 H1B 93.2(10) . . ?
Se3 K2 Pb 124.07(2) 1_545 . ?
Se3 K2 K1 50.224(16) 1_545 . ?
Se3 K2 K2 138.32(3) 1_545 2_666 ?
Se3 K2 K3 46.645(15) 1_545 2_656 ?
Se3 K2 K3 94.69(2) 1_545 . ?
Se3 K2 H1A 75.4(10) 1_545 . ?
Se3 K2 H1B 98.3(10) 1_545 . ?
K1 K2 K2 167.31(3) . 2_666 ?
K1 K2 K3 95.53(2) . 2_656 ?
K1 K2 H1A 57.8(10) . . ?
K1 K2 H1B 73.1(10) . . ?
K2 K2 H1A 128.9(10) 2_666 . ?
K2 K2 H1B 110.2(10) 2_666 . ?
K3 K2 Pb 138.39(3) . . ?
K3 K2 K1 113.36(3) . . ?
K3 K2 K2 95.32(2) 2_656 2_666 ?
K3 K2 K2 77.48(2) . 2_666 ?
K3 K2 K3 63.85(2) . 2_656 ?
K3 K2 H1A 59.4(9) . . ?
K3 K2 H1A 89.4(9) 2_656 . ?
K3 K2 H1B 56.7(10) . . ?
K3 K2 H1B 105.6(11) 2_656 . ?
O1 K2 Pb 113.00(7) . . ?
O1 K2 Se1 109.05(7) . . ?
O1 K2 Se2 105.64(7) . . ?
O1 K2 Se2 106.22(6) . 2_666 ?
O1 K2 Se3 87.67(6) . 1_545 ?
O1 K2 K1 72.58(6) . . ?
O1 K2 K2 113.68(7) . 2_666 ?
O1 K2 K3 48.04(6) . . ?
O1 K2 K3 91.51(7) . 2_656 ?
O1 K2 H1A 15.3(10) . . ?
O1 K2 H1B 14.2(10) . . ?
H1A K2 H1B 22.9(13) . . ?
Pb K3 K3 70.104(19) 2_666 2_656 ?
Pb K3 K3 82.81(2) 2_666 2_556 ?
Se2 K3 Pb 40.008(10) 2_666 2_666 ?
Se2 K3 Pb 109.98(2) 1_545 2_666 ?
Se2 K3 Se2 99.99(2) 1_545 2_666 ?
Se2 K3 Se3 107.12(2) 1_545 1_445 ?
Se2 K3 K2 55.556(18) 2_666 . ?
Se2 K3 K2 93.86(2) 1_545 . ?
Se2 K3 K3 50.812(17) 1_545 2_656 ?
Se2 K3 K3 122.44(3) 2_666 2_556 ?
Se2 K3 K3 49.174(16) 2_666 2_656 ?
Se2 K3 K3 107.43(3) 1_545 2_556 ?
Se2 K3 K4 147.64(3) 2_666 . ?
Se2 K3 K4 58.550(18) 1_545 . ?
Se2 K3 C2 176.58(7) 1_545 . ?
Se3 K3 Pb 125.07(2) 1_445 2_666 ?
Se3 K3 Pb 40.092(11) 2_666 2_666 ?
Se3 K3 Se2 152.88(3) 1_445 2_666 ?
Se3 K3 Se2 77.935(19) 2_666 2_666 ?
Se3 K3 Se2 95.40(2) 2_666 1_545 ?
Se3 K3 Se3 98.19(2) 2_666 1_445 ?
Se3 K3 K2 133.48(3) 2_666 . ?
Se3 K3 K2 122.13(3) 1_445 . ?
Se3 K3 K3 50.403(16) 2_666 2_556 ?
Se3 K3 K3 47.784(16) 1_445 2_556 ?
Se3 K3 K3 157.91(3) 1_445 2_656 ?
Se3 K3 K3 84.71(2) 2_666 2_656 ?
Se3 K3 K4 124.46(3) 2_666 . ?
Se3 K3 K4 55.129(17) 1_445 . ?
Se3 K3 C2 86.04(6) 2_666 . ?
K2 K3 Pb 94.22(2) . 2_666 ?
K2 K3 K3 66.84(2) . 2_656 ?
K2 K3 K3 158.25(3) . 2_556 ?
K3 K3 K3 130.72(4) 2_656 2_556 ?
K4 K3 Pb 162.92(3) . 2_666 ?
K4 K3 K2 98.99(2) . . ?
K4 K3 K3 88.76(3) . 2_556 ?
K4 K3 K3 105.30(3) . 2_656 ?
O1 K3 Pb 141.65(7) . 2_666 ?
O1 K3 Se2 81.35(6) . 1_545 ?
O1 K3 Se2 103.06(6) . 2_666 ?
O1 K3 Se3 82.36(6) . 1_445 ?
O1 K3 Se3 176.71(7) . 2_666 ?
O1 K3 K2 47.69(6) . . ?
O1 K3 K3 130.05(7) . 2_556 ?
O1 K3 K3 93.57(7) . 2_656 ?
O1 K3 K4 53.31(6) . . ?
O1 K3 N2 72.43(9) . . ?
O1 K3 C2 97.18(9) . . ?
N2 K3 Pb 91.76(7) . 2_666 ?
N2 K3 Se2 153.76(7) . 1_545 ?
N2 K3 Se2 87.13(7) . 2_666 ?
N2 K3 Se3 68.96(7) . 1_445 ?
N2 K3 Se3 110.81(7) . 2_666 ?
N2 K3 K2 69.29(7) . . ?
N2 K3 K3 130.52(7) . 2_656 ?
N2 K3 K3 89.22(7) . 2_556 ?
N2 K3 K4 102.99(7) . . ?
N2 K3 C2 24.84(9) . . ?
C2 K3 Pb 73.08(6) . 2_666 ?
C2 K3 Se2 83.34(7) . 2_666 ?
C2 K3 Se3 69.58(7) . 1_445 ?
C2 K3 K2 87.36(7) . . ?
C2 K3 K3 132.50(7) . 2_656 ?
C2 K3 K3 71.13(7) . 2_556 ?
C2 K3 K4 118.12(7) . . ?
Pb K4 Pb 159.90(2) 1_445 1_545 ?
Pb K4 K1 138.92(2) 1_545 1_455 ?
Pb K4 K1 57.250(14) 1_445 1_455 ?
Pb K4 K1 135.79(2) 1_545 2_657 ?
Pb K4 K1 57.368(14) 1_445 2_657 ?
Pb K4 H1A 134.6(10) 1_445 . ?
Pb K4 H1A 53.1(10) 1_545 . ?
Se1 K4 Pb 40.381(10) 1_445 1_445 ?
Se1 K4 Pb 131.07(2) 1_445 1_545 ?
Se1 K4 Se2 106.44(2) 1_445 1_545 ?
Se1 K4 K1 48.069(15) 1_445 2_657 ?
Se1 K4 K1 89.20(2) 1_445 1_455 ?
Se1 K4 K3 117.04(2) 1_445 . ?
Se1 K4 H1A 174.9(10) 1_445 . ?
Se2 K4 Pb 38.494(9) 1_545 1_545 ?
Se2 K4 Pb 121.45(2) 1_545 1_445 ?
Se2 K4 K1 150.46(3) 1_545 1_455 ?
Se2 K4 K1 146.19(3) 1_545 2_657 ?
Se2 K4 K3 56.090(18) 1_545 . ?
Se2 K4 H1A 75.3(9) 1_545 . ?
Se3 K4 Pb 40.518(10) 1_445 1_445 ?
Se3 K4 Pb 133.52(2) 1_445 1_545 ?
Se3 K4 Se1 79.165(18) 1_445 1_445 ?
Se3 K4 Se2 107.63(2) 1_445 1_545 ?
Se3 K4 Se4 99.55(2) 1_445 2_667 ?
Se3 K4 K1 49.882(16) 1_445 1_455 ?
Se3 K4 K1 90.47(2) 1_445 2_657 ?
Se3 K4 K3 58.173(18) 1_445 . ?
Se3 K4 N1 137.60(7) 1_445 1_545 ?
Se3 K4 H1A 95.7(10) 1_445 . ?
Se4 K4 Pb 91.524(18) 2_667 1_445 ?
Se4 K4 Pb 161.42(3) 1_545 1_445 ?
Se4 K4 Pb 38.346(11) 1_545 1_545 ?
Se4 K4 Pb 108.440(19) 2_667 1_545 ?
Se4 K4 Se1 96.81(2) 2_667 1_445 ?
Se4 K4 Se1 136.40(3) 1_545 1_445 ?
Se4 K4 Se2 76.809(18) 1_545 1_545 ?
Se4 K4 Se2 146.88(2) 2_667 1_545 ?
Se4 K4 Se3 142.67(3) 1_545 1_445 ?
Se4 K4 Se4 70.096(18) 1_545 2_667 ?
Se4 K4 K1 48.774(16) 2_667 2_657 ?
Se4 K4 K1 106.02(2) 1_545 2_657 ?
Se4 K4 K1 109.14(2) 1_545 1_455 ?
Se4 K4 K1 49.749(15) 2_667 1_455 ?
Se4 K4 K3 131.42(3) 2_667 . ?
Se4 K4 K3 100.99(2) 1_545 . ?
Se4 K4 N1 103.12(6) 2_667 1_545 ?
Se4 K4 N1 79.27(6) 1_545 1_545 ?
Se4 K4 H1A 83.6(9) 2_667 . ?
Se4 K4 H1A 48.5(10) 1_545 . ?
K1 K4 K1 61.72(2) 1_455 2_657 ?
K1 K4 H1A 132.3(9) 2_657 . ?
K1 K4 H1A 87.2(10) 1_455 . ?
K3 K4 Pb 75.564(18) . 1_545 ?
K3 K4 Pb 93.16(2) . 1_445 ?
K3 K4 K1 148.62(3) . 2_657 ?
K3 K4 K1 94.57(2) . 1_455 ?
K3 K4 H1A 59.7(10) . . ?
O1 K4 Pb 120.69(6) . 1_445 ?
O1 K4 Pb 63.32(6) . 1_545 ?
O1 K4 Se1 159.81(6) . 1_445 ?
O1 K4 Se2 76.54(6) . 1_545 ?
O1 K4 Se3 80.92(6) . 1_445 ?
O1 K4 Se4 63.76(6) . 1_545 ?
O1 K4 Se4 89.74(6) . 2_667 ?
O1 K4 K1 135.71(6) . 2_657 ?
O1 K4 K1 80.48(6) . 1_455 ?
O1 K4 K3 47.48(6) . . ?
O1 K4 N1 133.93(9) . 1_545 ?
O1 K4 H1A 15.3(10) . . ?
N1 K4 Pb 70.66(6) 1_545 1_545 ?
N1 K4 Pb 103.24(6) 1_545 1_445 ?
N1 K4 Se1 63.02(6) 1_545 1_445 ?
N1 K4 Se2 68.69(6) 1_545 1_545 ?
N1 K4 K1 140.33(6) 1_545 1_455 ?
N1 K4 K1 78.63(6) 1_545 2_657 ?
N1 K4 K3 122.56(6) 1_545 . ?
N1 K4 H1A 121.9(10) 1_545 . ?
K2 O1 K3 84.26(8) . . ?
K2 O1 K4 154.37(12) . . ?
K2 O1 H1A 99(4) . . ?
K2 O1 H1B 94(4) . . ?
K3 O1 K4 79.21(8) . . ?
K3 O1 H1A 134(3) . . ?
K3 O1 H1B 123(4) . . ?
K4 O1 H1A 79(4) . . ?
K4 O1 H1B 111(4) . . ?
H1A O1 H1B 102(5) . . ?
K4 N1 H1C 61(3) 1_565 . ?
K4 N1 H1D 55(3) 1_565 . ?
H1C N1 H1D 103(4) . . ?
C1 N1 K4 90.6(2) . 1_565 ?
C1 N1 H1C 108(3) . . ?
C1 N1 H1D 111(3) . . ?
K3 N2 H2A 111.4 . . ?
K3 N2 H2B 111.4 . . ?
H2A N2 H2B 109.2 . . ?
C2 N2 K3 101.9(2) . . ?
C2 N2 H2A 111.4 . . ?
C2 N2 H2B 111.4 . . ?
N1 C1 C1 110.3(4) . 2_667 ?
N1 C1 H1E 109.6 . . ?
N1 C1 H1F 109.6 . . ?
C1 C1 H1E 109.6 2_667 . ?
C1 C1 H1F 109.6 2_667 . ?
H1E C1 H1F 108.1 . . ?
K3 C2 H2C 78.1 . . ?
K3 C2 H2D 77.8 . . ?
N2 C2 K3 53.24(17) . . ?
N2 C2 C2 114.9(4) . 2_566 ?
N2 C2 H2C 108.6 . . ?
N2 C2 H2D 108.6 . . ?
C2 C2 K3 168.1(3) 2_566 . ?
C2 C2 H2C 108.6 2_566 . ?
C2 C2 H2D 108.6 2_566 . ?
H2C C2 H2D 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K3 N2 C2 C2 -179.7(4) . . . 2_566 ?
K4 N1 C1 C1 -131.6(4) 1_565 . . 2_667 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound10
_database_code_depnum_ccdc_archive 'CCDC 1430790'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Bi4 K12 Se12)'
_chemical_formula_sum            'Bi K3 Se3'
_chemical_formula_weight         563.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   9.7193(3)
_cell_length_b                   9.7193(3)
_cell_length_c                   9.7193(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     918.13(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    32.361
_exptl_absorpt_correction_T_max  0.4811
_exptl_absorpt_correction_T_min  0.2349
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.603
_diffrn_reflns_theta_min         2.964
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'STOE IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                611
_reflns_number_total             660
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.051(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0403
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.78646(4) 0.28646(4) 0.21354(4) 0.02694(18) Uani 1 3 d S T P . .
Se2 Se 0.86207(10) 0.02538(10) 0.24944(10) 0.0277(3) Uani 1 1 d . . . . .
K3 K 0.5736(2) -0.0736(2) 0.0736(2) 0.0288(9) Uani 1 3 d S T P . .
K4 K 0.5646(2) 0.0646(2) 0.4354(2) 0.0285(9) Uani 1 3 d S T P . .
K1 K 0.8229(2) -0.3229(2) 0.3229(2) 0.0307(10) Uani 1 3 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
Bi1 Se2 2.6647(10) 11_556 ?
Bi1 Se2 2.6647(10) 8_645 ?
Bi1 Se2 2.6647(10) . ?
Bi1 K3 4.2868(4) . ?
Bi1 K3 4.2868(4) 2_655 ?
Bi1 K3 4.2868(4) 3_655 ?
Bi1 K4 3.735(4) . ?
Bi1 K1 3.9586(14) 2_654 ?
Bi1 K1 3.9586(14) 1_565 ?
Bi1 K1 3.9586(14) 3_755 ?
Se2 K3 3.246(2) 2_655 ?
Se2 K3 3.421(3) . ?
Se2 K4 3.431(3) . ?
Se2 K4 3.254(2) 2_654 ?
Se2 K1 3.470(3) 3_755 ?
Se2 K1 3.480(3) . ?
K3 Bi1 4.2868(4) 2_654 ?
K3 Se2 3.421(3) 12_554 ?
K3 Se2 3.421(3) 6 ?
K3 Se2 3.246(2) 5_545 ?
K3 Se2 3.246(2) 11_556 ?
K3 Se2 3.246(2) 2_654 ?
K3 K4 3.7653(18) 2_654 ?
K3 K4 3.7653(18) 3_645 ?
K3 K4 3.7653(18) . ?
K3 K1 4.196(5) . ?
K4 Se2 3.254(2) 12_554 ?
K4 Se2 3.431(3) 8_645 ?
K4 Se2 3.254(2) 2_655 ?
K4 Se2 3.254(2) 7_565 ?
K4 Se2 3.431(3) 11_556 ?
K4 K3 3.7653(18) 3_655 ?
K4 K3 3.7653(18) 2_655 ?
K4 K1 4.068(6) 4_446 ?
K4 K1 4.656(3) 2_655 ?
K1 Bi1 3.9585(14) 1_545 ?
K1 Bi1 3.9585(14) 2_655 ?
K1 Bi1 3.9585(14) 3_745 ?
K1 Se2 3.470(3) 8_635 ?
K1 Se2 3.470(3) 10_646 ?
K1 Se2 3.470(3) 3_745 ?
K1 Se2 3.481(3) 6 ?
K1 Se2 3.481(3) 12_554 ?
K1 K4 4.068(6) 4_546 ?
K1 K4 4.657(3) 3_645 ?

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 Bi1 Se2 100.02(3) 11_556 8_645 ?
Se2 Bi1 Se2 100.02(3) 11_556 . ?
Se2 Bi1 Se2 100.02(3) 8_645 . ?
Se2 Bi1 K3 52.93(6) . . ?
Se2 Bi1 K3 52.93(6) 11_556 3_655 ?
Se2 Bi1 K3 52.93(6) 8_645 2_655 ?
Se2 Bi1 K3 117.65(3) 11_556 2_655 ?
Se2 Bi1 K3 117.65(3) . 3_655 ?
Se2 Bi1 K3 49.17(5) . 2_655 ?
Se2 Bi1 K3 49.17(5) 11_556 . ?
Se2 Bi1 K3 49.17(5) 8_645 3_655 ?
Se2 Bi1 K3 117.65(3) 8_645 . ?
Se2 Bi1 K4 62.22(2) 8_645 . ?
Se2 Bi1 K4 62.22(2) . . ?
Se2 Bi1 K4 62.22(2) 11_556 . ?
Se2 Bi1 K1 106.55(5) 8_645 3_755 ?
Se2 Bi1 K1 59.44(4) 11_556 2_654 ?
Se2 Bi1 K1 148.59(6) . 1_565 ?
Se2 Bi1 K1 148.59(6) 8_645 2_654 ?
Se2 Bi1 K1 148.59(6) 11_556 3_755 ?
Se2 Bi1 K1 59.44(4) 8_645 1_565 ?
Se2 Bi1 K1 106.55(5) 11_556 1_565 ?
Se2 Bi1 K1 106.55(5) . 2_654 ?
Se2 Bi1 K1 59.44(4) . 3_755 ?
K3 Bi1 K3 91.04(3) . 3_655 ?
K3 Bi1 K3 91.04(3) 2_655 3_655 ?
K3 Bi1 K3 91.04(3) . 2_655 ?
K4 Bi1 K3 55.47(2) . 2_655 ?
K4 Bi1 K3 55.47(2) . 3_655 ?
K4 Bi1 K3 55.47(2) . . ?
K4 Bi1 K1 116.768(15) . 1_565 ?
K4 Bi1 K1 116.768(15) . 3_755 ?
K4 Bi1 K1 116.768(15) . 2_654 ?
K1 Bi1 K3 68.85(5) 1_565 3_655 ?
K1 Bi1 K3 102.43(6) 1_565 2_655 ?
K1 Bi1 K3 155.70(6) 3_755 3_655 ?
K1 Bi1 K3 102.43(6) 2_654 3_655 ?
K1 Bi1 K3 68.85(5) 3_755 2_655 ?
K1 Bi1 K3 102.43(6) 3_755 . ?
K1 Bi1 K3 155.70(6) 2_654 2_655 ?
K1 Bi1 K3 155.70(6) 1_565 . ?
K1 Bi1 K3 68.85(5) 2_654 . ?
K1 Bi1 K1 101.288(18) 2_654 3_755 ?
K1 Bi1 K1 101.288(18) 1_565 2_654 ?
K1 Bi1 K1 101.288(18) 1_565 3_755 ?
Bi1 Se2 K3 88.65(6) . . ?
Bi1 Se2 K3 92.44(5) . 2_655 ?
Bi1 Se2 K4 101.16(3) . 2_654 ?
Bi1 Se2 K4 74.39(5) . . ?
Bi1 Se2 K1 157.35(5) . . ?
Bi1 Se2 K1 79.17(3) . 3_755 ?
K3 Se2 K3 133.09(6) 2_655 . ?
K3 Se2 K4 155.10(8) 2_655 2_654 ?
K3 Se2 K4 68.58(5) 2_655 . ?
K3 Se2 K4 66.661(18) . . ?
K3 Se2 K1 137.84(6) . 3_755 ?
K3 Se2 K1 74.89(8) . . ?
K3 Se2 K1 88.02(6) 2_655 3_755 ?
K3 Se2 K1 87.85(5) 2_655 . ?
K4 Se2 K3 68.63(6) 2_654 . ?
K4 Se2 K4 135.12(6) 2_654 . ?
K4 Se2 K1 74.38(8) 2_654 3_755 ?
K4 Se2 K1 84.70(6) . . ?
K4 Se2 K1 87.43(4) 2_654 . ?
K4 Se2 K1 143.42(6) . 3_755 ?
K1 Se2 K1 123.46(6) 3_755 . ?
Bi1 K3 Bi1 119.991(2) . 2_654 ?
Se2 K3 Bi1 95.57(4) 2_654 . ?
Se2 K3 Bi1 121.15(6) 6 . ?
Se2 K3 Bi1 95.57(4) 5_545 2_654 ?
Se2 K3 Bi1 38.421(17) 6 2_654 ?
Se2 K3 Bi1 38.421(17) . . ?
Se2 K3 Bi1 132.17(8) 11_556 2_654 ?
Se2 K3 Bi1 106.47(5) 12_554 . ?
Se2 K3 Bi1 106.47(5) . 2_654 ?
Se2 K3 Bi1 121.15(6) 12_554 2_654 ?
Se2 K3 Bi1 38.392(18) 11_556 . ?
Se2 K3 Bi1 38.392(18) 2_654 2_654 ?
Se2 K3 Bi1 132.17(8) 5_545 . ?
Se2 K3 Se2 87.81(8) . 12_554 ?
Se2 K3 Se2 94.27(9) 5_545 11_556 ?
Se2 K3 Se2 157.16(3) 11_556 6 ?
Se2 K3 Se2 94.27(9) 11_556 2_654 ?
Se2 K3 Se2 106.643(15) 11_556 12_554 ?
Se2 K3 Se2 157.16(3) 5_545 . ?
Se2 K3 Se2 75.48(4) 2_654 6 ?
Se2 K3 Se2 75.48(4) 11_556 . ?
Se2 K3 Se2 75.48(4) 5_545 12_554 ?
Se2 K3 Se2 106.643(15) 2_654 . ?
Se2 K3 Se2 157.16(3) 2_654 12_554 ?
Se2 K3 Se2 106.643(15) 5_545 6 ?
Se2 K3 Se2 94.27(9) 5_545 2_654 ?
Se2 K3 Se2 87.81(8) . 6 ?
Se2 K3 Se2 87.81(8) 6 12_554 ?
Se2 K3 K4 100.42(5) 11_556 2_654 ?
Se2 K3 K4 149.25(7) 5_545 2_654 ?
Se2 K3 K4 149.25(7) 2_654 . ?
Se2 K3 K4 58.04(4) 2_654 2_654 ?
Se2 K3 K4 100.42(5) 5_545 . ?
Se2 K3 K4 56.80(5) 6 2_654 ?
Se2 K3 K4 124.52(11) 6 . ?
Se2 K3 K4 124.52(11) 12_554 2_654 ?
Se2 K3 K4 56.80(5) 12_554 3_645 ?
Se2 K3 K4 58.04(4) 5_545 3_645 ?
Se2 K3 K4 58.04(4) 11_556 . ?
Se2 K3 K4 149.25(7) 11_556 3_645 ?
Se2 K3 K4 56.80(5) . . ?
Se2 K3 K4 100.42(5) 2_654 3_645 ?
Se2 K3 K4 53.58(6) 12_554 . ?
Se2 K3 K4 124.52(11) . 3_645 ?
Se2 K3 K4 53.58(6) 6 3_645 ?
Se2 K3 K4 53.58(6) . 2_654 ?
Se2 K3 K1 122.19(6) 5_545 . ?
Se2 K3 K1 53.20(6) 12_554 . ?
Se2 K3 K1 53.20(6) 6 . ?
Se2 K3 K1 122.19(6) 11_556 . ?
Se2 K3 K1 53.20(6) . . ?
Se2 K3 K1 122.19(6) 2_654 . ?
K4 K3 Bi1 160.40(10) 3_645 . ?
K4 K3 Bi1 160.40(10) . 2_654 ?
K4 K3 Bi1 69.11(5) 3_645 2_654 ?
K4 K3 Bi1 54.82(6) . . ?
K4 K3 Bi1 69.11(5) 2_654 . ?
K4 K3 Bi1 54.82(6) 2_654 2_654 ?
K4 K3 K4 110.28(6) . 2_654 ?
K4 K3 K4 110.28(6) 3_645 . ?
K4 K3 K4 110.28(6) 3_645 2_654 ?
K4 K3 K1 71.35(6) 3_645 . ?
K4 K3 K1 71.35(6) 2_654 . ?
K4 K3 K1 71.35(6) . . ?
K1 K3 Bi1 90.55(5) . . ?
K1 K3 Bi1 90.55(5) . 2_654 ?
Bi1 K4 K3 69.71(6) . 2_655 ?
Bi1 K4 K3 69.71(6) . . ?
Bi1 K4 K3 69.71(6) . 3_655 ?
Bi1 K4 K1 91.15(5) . 2_655 ?
Bi1 K4 K1 180.00(6) . 4_446 ?
Se2 K4 Bi1 43.40(5) 8_645 . ?
Se2 K4 Bi1 43.40(5) . . ?
Se2 K4 Bi1 124.76(6) 12_554 . ?
Se2 K4 Bi1 43.40(5) 11_556 . ?
Se2 K4 Bi1 124.76(6) 2_655 . ?
Se2 K4 Bi1 124.76(6) 7_565 . ?
Se2 K4 Se2 90.39(4) 7_565 11_556 ?
Se2 K4 Se2 163.00(8) 7_565 . ?
Se2 K4 Se2 73.02(8) . 8_645 ?
Se2 K4 Se2 73.02(8) . 11_556 ?
Se2 K4 Se2 90.39(4) 2_655 8_645 ?
Se2 K4 Se2 73.02(8) 8_645 11_556 ?
Se2 K4 Se2 106.24(2) 2_655 . ?
Se2 K4 Se2 90.71(9) 12_554 2_655 ?
Se2 K4 Se2 163.00(8) 12_554 8_645 ?
Se2 K4 Se2 90.71(9) 12_554 7_565 ?
Se2 K4 Se2 106.24(2) 7_565 8_645 ?
Se2 K4 Se2 90.71(9) 2_655 7_565 ?
Se2 K4 Se2 106.24(2) 12_554 11_556 ?
Se2 K4 Se2 90.39(4) 12_554 . ?
Se2 K4 Se2 163.00(8) 2_655 11_556 ?
Se2 K4 K3 140.81(7) 2_655 . ?
Se2 K4 K3 140.81(7) 12_554 3_655 ?
Se2 K4 K3 53.38(6) 8_645 3_655 ?
Se2 K4 K3 110.55(5) 12_554 2_655 ?
Se2 K4 K3 57.79(4) 7_565 3_655 ?
Se2 K4 K3 110.55(5) 7_565 . ?
Se2 K4 K3 113.07(10) 8_645 . ?
Se2 K4 K3 56.54(5) . . ?
Se2 K4 K3 110.55(5) 2_655 3_655 ?
Se2 K4 K3 53.38(6) . 2_655 ?
Se2 K4 K3 113.07(10) . 3_655 ?
Se2 K4 K3 56.54(5) 8_645 2_655 ?
Se2 K4 K3 56.54(5) 11_556 3_655 ?
Se2 K4 K3 113.07(10) 11_556 2_655 ?
Se2 K4 K3 53.38(6) 11_556 . ?
Se2 K4 K3 57.79(4) 2_655 2_655 ?
Se2 K4 K3 140.81(7) 7_565 2_655 ?
Se2 K4 K3 57.79(4) 12_554 . ?
Se2 K4 K1 55.24(6) 12_554 4_446 ?
Se2 K4 K1 106.74(6) . 2_655 ?
Se2 K4 K1 138.25(9) 12_554 2_655 ?
Se2 K4 K1 55.24(6) 2_655 4_446 ?
Se2 K4 K1 115.06(6) 11_556 2_655 ?
Se2 K4 K1 55.24(6) 7_565 4_446 ?
Se2 K4 K1 48.30(2) 2_655 2_655 ?
Se2 K4 K1 136.60(5) . 4_446 ?
Se2 K4 K1 48.10(2) 8_645 2_655 ?
Se2 K4 K1 136.60(5) 8_645 4_446 ?
Se2 K4 K1 136.60(5) 11_556 4_446 ?
Se2 K4 K1 83.39(5) 7_565 2_655 ?
K3 K4 K3 108.64(6) . 2_655 ?
K3 K4 K3 108.64(6) 2_655 3_655 ?
K3 K4 K3 108.64(6) . 3_655 ?
K3 K4 K1 160.42(11) . 2_655 ?
K3 K4 K1 58.63(7) 2_655 2_655 ?
K3 K4 K1 110.29(6) . 4_446 ?
K3 K4 K1 110.29(6) 3_655 4_446 ?
K3 K4 K1 110.29(6) 2_655 4_446 ?
K3 K4 K1 66.37(6) 3_655 2_655 ?
K1 K4 K1 88.85(5) 4_446 2_655 ?
Bi1 K1 Bi1 108.62(6) 3_745 2_655 ?
Bi1 K1 Bi1 108.62(6) 1_545 3_745 ?
Bi1 K1 Bi1 108.62(6) 1_545 2_655 ?
Bi1 K1 K3 110.31(5) 3_745 . ?
Bi1 K1 K3 110.31(5) 1_545 . ?
Bi1 K1 K3 110.31(5) 2_655 . ?
Bi1 K1 K4 69.69(5) 2_655 4_546 ?
Bi1 K1 K4 69.69(5) 3_745 4_546 ?
Bi1 K1 K4 142.23(6) 3_745 3_645 ?
Bi1 K1 K4 63.74(4) 1_545 3_645 ?
Bi1 K1 K4 69.69(5) 1_545 4_546 ?
Bi1 K1 K4 108.72(5) 2_655 3_645 ?
Se2 K1 Bi1 117.99(10) 10_646 1_545 ?
Se2 K1 Bi1 67.391(18) 6 1_545 ?
Se2 K1 Bi1 41.39(3) 3_745 3_745 ?
Se2 K1 Bi1 41.39(3) 8_635 1_545 ?
Se2 K1 Bi1 67.48(4) 10_646 3_745 ?
Se2 K1 Bi1 67.48(4) 8_635 2_655 ?
Se2 K1 Bi1 98.00(2) 6 3_745 ?
Se2 K1 Bi1 117.99(10) 3_745 2_655 ?
Se2 K1 Bi1 98.00(2) 12_554 1_545 ?
Se2 K1 Bi1 98.00(2) . 2_655 ?
Se2 K1 Bi1 117.99(10) 8_635 3_745 ?
Se2 K1 Bi1 67.391(18) 12_554 2_655 ?
Se2 K1 Bi1 67.391(18) . 3_745 ?
Se2 K1 Bi1 67.48(4) 3_745 1_545 ?
Se2 K1 Bi1 152.56(7) 12_554 3_745 ?
Se2 K1 Bi1 152.56(7) . 1_545 ?
Se2 K1 Bi1 41.39(3) 10_646 2_655 ?
Se2 K1 Bi1 152.56(7) 6 2_655 ?
Se2 K1 Se2 83.68(8) 10_646 8_635 ?
Se2 K1 Se2 165.34(2) 3_745 12_554 ?
Se2 K1 Se2 105.973(15) 10_646 12_554 ?
Se2 K1 Se2 83.68(8) 10_646 3_745 ?
Se2 K1 Se2 86.41(3) 3_745 6 ?
Se2 K1 Se2 83.68(8) 8_635 3_745 ?
Se2 K1 Se2 105.972(15) 8_635 6 ?
Se2 K1 Se2 86.41(3) 10_646 . ?
Se2 K1 Se2 85.95(8) 6 12_554 ?
Se2 K1 Se2 165.34(2) 8_635 . ?
Se2 K1 Se2 85.95(8) . 6 ?
Se2 K1 Se2 105.973(15) 3_745 . ?
Se2 K1 Se2 86.41(3) 8_635 12_554 ?
Se2 K1 Se2 165.34(2) 10_646 6 ?
Se2 K1 Se2 85.95(8) . 12_554 ?
Se2 K1 K3 51.92(5) . . ?
Se2 K1 K3 51.92(5) 12_554 . ?
Se2 K1 K3 129.62(5) 10_646 . ?
Se2 K1 K3 51.92(5) 6 . ?
Se2 K1 K3 129.62(5) 8_635 . ?
Se2 K1 K3 129.62(5) 3_745 . ?
Se2 K1 K4 50.38(5) 8_635 4_546 ?
Se2 K1 K4 47.20(6) 12_554 3_645 ?
Se2 K1 K4 50.38(5) 10_646 4_546 ?
Se2 K1 K4 50.38(5) 3_745 4_546 ?
Se2 K1 K4 128.08(5) 12_554 4_546 ?
Se2 K1 K4 128.08(5) . 4_546 ?
Se2 K1 K4 44.27(5) 6 3_645 ?
Se2 K1 K4 150.11(4) 10_646 3_645 ?
Se2 K1 K4 128.08(5) 6 4_546 ?
Se2 K1 K4 81.84(2) 8_635 3_645 ?
Se2 K1 K4 120.30(5) 3_745 3_645 ?
Se2 K1 K4 101.90(9) . 3_645 ?
K3 K1 K4 50.01(4) . 3_645 ?
K4 K1 K3 180.00(6) 4_546 . ?
K4 K1 K4 129.99(4) 4_546 3_645 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
