# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1465299'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K2 Se6 Sn2 Zn'
_chemical_formula_weight         854.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4/ncc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   8.1511(12)
_cell_length_b                   8.1511(12)
_cell_length_c                   19.570(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1300.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4079
_cell_measurement_theta_min      2.7061
_cell_measurement_theta_max      24.7052

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    4.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    23.024
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_process_details   'face indexed'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6899
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         24.69
_reflns_number_total             565
_reflns_number_gt                557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         565
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.899
_refine_ls_restrained_S_all      1.899
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.7500 0.7500 0.32339(16) 0.0157(7) Uani 1 4 d S . .
K2 K 0.2500 0.2500 0.47476(17) 0.0166(7) Uani 1 4 d S . .
Sn1 Sn 0.2500 0.7500 0.33828(3) 0.0077(3) Uani 1 2 d S . .
Zn1 Zn 0.2500 0.7500 0.5000 0.0078(4) Uani 1 4 d S . .
Se1 Se 0.07106(8) 0.59239(8) 0.41851(3) 0.0082(3) Uani 1 1 d . . .
Se2 Se 0.08527(8) 0.91473(8) 0.2500 0.0092(3) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
K1 0.0143(9) 0.0143(9) 0.0185(19) 0.000 0.000 0.000
K2 0.0141(9) 0.0141(9) 0.022(2) 0.000 0.000 0.000
Sn1 0.0098(4) 0.0104(4) 0.0029(4) 0.000 0.000 -0.0017(3)
Zn1 0.0108(5) 0.0108(5) 0.0016(8) 0.000 0.000 0.000
Se1 0.0094(4) 0.0100(4) 0.0052(5) 0.0019(3) -0.0010(3) -0.0026(3)
Se2 0.0107(4) 0.0107(4) 0.0061(6) 0.0003(3) 0.0003(3) 0.0026(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 Se2 3.3666(14) 2_565 ?
K1 Se2 3.3666(14) 4 ?
K1 Se2 3.3666(14) 3_665 ?
K1 Se2 3.3666(14) 1_655 ?
K1 Se1 3.4590(18) 3_665 ?
K1 Se1 3.4590(18) 1_655 ?
K1 Se1 3.4590(18) 2_565 ?
K1 Se1 3.4590(18) 4 ?
K1 K2 3.950(5) 9_666 ?
K1 Sn1 4.0860(6) 3_665 ?
K1 Sn1 4.0860(6) 1_655 ?
K1 Sn1 4.0860(6) 3_655 ?
K2 Se1 3.3358(13) 3 ?
K2 Se1 3.3358(13) 4 ?
K2 Se1 3.3358(13) 2 ?
K2 Se1 3.3358(13) . ?
K2 Se1 3.586(2) 12_666 ?
K2 Se1 3.586(2) 10_656 ?
K2 Se1 3.586(2) 11_556 ?
K2 Se1 3.586(2) 9_566 ?
K2 K1 3.950(5) 9_666 ?
Sn1 Se1 2.4986(8) 2_565 ?
Sn1 Se1 2.4986(8) . ?
Sn1 Se2 2.5673(9) . ?
Sn1 Se2 2.5673(9) 2_565 ?
Sn1 Zn1 3.1647(9) . ?
Sn1 K1 4.0860(6) 1_455 ?
Zn1 Se1 2.5141(8) . ?
Zn1 Se1 2.5141(8) 11_566 ?
Zn1 Se1 2.5141(8) 12_666 ?
Zn1 Se1 2.5141(8) 2_565 ?
Zn1 Sn1 3.1647(9) 11_566 ?
Se1 K1 3.4590(18) 1_455 ?
Se1 K2 3.586(2) 9_566 ?
Se2 Sn1 2.5673(9) 7_455 ?
Se2 K1 3.3666(14) 5_655 ?
Se2 K1 3.3666(14) 1_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
Se2 K1 Se2 79.51(4) 2_565 4 ?
Se2 K1 Se2 79.51(4) 2_565 3_665 ?
Se2 K1 Se2 129.49(9) 4 3_665 ?
Se2 K1 Se2 129.49(9) 2_565 1_655 ?
Se2 K1 Se2 79.51(4) 4 1_655 ?
Se2 K1 Se2 79.51(4) 3_665 1_655 ?
Se2 K1 Se1 146.39(3) 2_565 3_665 ?
Se2 K1 Se1 134.08(3) 4 3_665 ?
Se2 K1 Se1 76.32(2) 3_665 3_665 ?
Se2 K1 Se1 68.058(18) 1_655 3_665 ?
Se2 K1 Se1 134.08(3) 2_565 1_655 ?
Se2 K1 Se1 68.058(17) 4 1_655 ?
Se2 K1 Se1 146.39(3) 3_665 1_655 ?
Se2 K1 Se1 76.32(2) 1_655 1_655 ?
Se1 K1 Se1 73.16(4) 3_665 1_655 ?
Se2 K1 Se1 76.32(2) 2_565 2_565 ?
Se2 K1 Se1 146.39(3) 4 2_565 ?
Se2 K1 Se1 68.058(17) 3_665 2_565 ?
Se2 K1 Se1 134.08(3) 1_655 2_565 ?
Se1 K1 Se1 73.16(4) 3_665 2_565 ?
Se1 K1 Se1 114.88(9) 1_655 2_565 ?
Se2 K1 Se1 68.058(17) 2_565 4 ?
Se2 K1 Se1 76.32(2) 4 4 ?
Se2 K1 Se1 134.08(3) 3_665 4 ?
Se2 K1 Se1 146.39(3) 1_655 4 ?
Se1 K1 Se1 114.88(9) 3_665 4 ?
Se1 K1 Se1 73.16(4) 1_655 4 ?
Se1 K1 Se1 73.16(4) 2_565 4 ?
Se2 K1 K2 115.25(5) 2_565 9_666 ?
Se2 K1 K2 115.25(5) 4 9_666 ?
Se2 K1 K2 115.25(5) 3_665 9_666 ?
Se2 K1 K2 115.25(5) 1_655 9_666 ?
Se1 K1 K2 57.44(4) 3_665 9_666 ?
Se1 K1 K2 57.44(4) 1_655 9_666 ?
Se1 K1 K2 57.44(4) 2_565 9_666 ?
Se1 K1 K2 57.44(4) 4 9_666 ?
Se2 K1 Sn1 115.36(3) 2_565 3_665 ?
Se2 K1 Sn1 147.15(6) 4 3_665 ?
Se2 K1 Sn1 38.809(15) 3_665 3_665 ?
Se2 K1 Sn1 68.445(17) 1_655 3_665 ?
Se1 K1 Sn1 37.529(14) 3_665 3_665 ?
Se1 K1 Sn1 109.40(4) 1_655 3_665 ?
Se1 K1 Sn1 65.87(2) 2_565 3_665 ?
Se1 K1 Sn1 135.75(7) 4 3_665 ?
K2 K1 Sn1 85.91(4) 9_666 3_665 ?
Se2 K1 Sn1 147.15(6) 2_565 1_655 ?
Se2 K1 Sn1 68.445(17) 4 1_655 ?
Se2 K1 Sn1 115.36(3) 3_665 1_655 ?
Se2 K1 Sn1 38.809(15) 1_655 1_655 ?
Se1 K1 Sn1 65.87(2) 3_665 1_655 ?
Se1 K1 Sn1 37.529(14) 1_655 1_655 ?
Se1 K1 Sn1 135.75(7) 2_565 1_655 ?
Se1 K1 Sn1 109.40(4) 4 1_655 ?
K2 K1 Sn1 85.91(4) 9_666 1_655 ?
Sn1 K1 Sn1 89.709(6) 3_665 1_655 ?
Se2 K1 Sn1 68.445(17) 2_565 3_655 ?
Se2 K1 Sn1 38.809(15) 4 3_655 ?
Se2 K1 Sn1 147.15(6) 3_665 3_655 ?
Se2 K1 Sn1 115.36(3) 1_655 3_655 ?
Se1 K1 Sn1 135.75(7) 3_665 3_655 ?
Se1 K1 Sn1 65.87(2) 1_655 3_655 ?
Se1 K1 Sn1 109.40(4) 2_565 3_655 ?
Se1 K1 Sn1 37.529(14) 4 3_655 ?
K2 K1 Sn1 85.91(4) 9_666 3_655 ?
Sn1 K1 Sn1 171.82(9) 3_665 3_655 ?
Sn1 K1 Sn1 89.709(6) 1_655 3_655 ?
Se1 K2 Se1 141.47(11) 3 4 ?
Se1 K2 Se1 83.75(3) 3 2 ?
Se1 K2 Se1 83.75(3) 4 2 ?
Se1 K2 Se1 83.75(3) 3 . ?
Se1 K2 Se1 83.75(3) 4 . ?
Se1 K2 Se1 141.47(11) 2 . ?
Se1 K2 Se1 144.19(5) 3 12_666 ?
Se1 K2 Se1 64.75(2) 4 12_666 ?
Se1 K2 Se1 130.24(4) 2 12_666 ?
Se1 K2 Se1 74.83(3) . 12_666 ?
Se1 K2 Se1 130.24(4) 3 10_656 ?
Se1 K2 Se1 74.83(3) 4 10_656 ?
Se1 K2 Se1 64.75(2) 2 10_656 ?
Se1 K2 Se1 144.19(5) . 10_656 ?
Se1 K2 Se1 70.17(5) 12_666 10_656 ?
Se1 K2 Se1 64.75(2) 3 11_556 ?
Se1 K2 Se1 144.19(5) 4 11_556 ?
Se1 K2 Se1 74.83(3) 2 11_556 ?
Se1 K2 Se1 130.24(4) . 11_556 ?
Se1 K2 Se1 108.76(9) 12_666 11_556 ?
Se1 K2 Se1 70.17(5) 10_656 11_556 ?
Se1 K2 Se1 74.83(3) 3 9_566 ?
Se1 K2 Se1 130.24(4) 4 9_566 ?
Se1 K2 Se1 144.19(5) 2 9_566 ?
Se1 K2 Se1 64.75(2) . 9_566 ?
Se1 K2 Se1 70.17(5) 12_666 9_566 ?
Se1 K2 Se1 108.76(9) 10_656 9_566 ?
Se1 K2 Se1 70.17(5) 11_556 9_566 ?
Se1 K2 K1 109.27(6) 3 9_666 ?
Se1 K2 K1 109.27(6) 4 9_666 ?
Se1 K2 K1 109.27(6) 2 9_666 ?
Se1 K2 K1 109.27(6) . 9_666 ?
Se1 K2 K1 54.38(5) 12_666 9_666 ?
Se1 K2 K1 54.38(5) 10_656 9_666 ?
Se1 K2 K1 54.38(5) 11_556 9_666 ?
Se1 K2 K1 54.38(5) 9_566 9_666 ?
Se1 Sn1 Se1 102.14(4) 2_565 . ?
Se1 Sn1 Se2 117.340(19) 2_565 . ?
Se1 Sn1 Se2 112.737(18) . . ?
Se1 Sn1 Se2 112.737(18) 2_565 2_565 ?
Se1 Sn1 Se2 117.340(19) . 2_565 ?
Se2 Sn1 Se2 95.41(4) . 2_565 ?
Se1 Sn1 Zn1 51.07(2) 2_565 . ?
Se1 Sn1 Zn1 51.07(2) . . ?
Se2 Sn1 Zn1 132.297(19) . . ?
Se2 Sn1 Zn1 132.297(19) 2_565 . ?
Se1 Sn1 K1 128.83(4) 2_565 1_455 ?
Se1 Sn1 K1 57.49(4) . 1_455 ?
Se2 Sn1 K1 55.27(3) . 1_455 ?
Se2 Sn1 K1 118.27(4) 2_565 1_455 ?
Zn1 Sn1 K1 94.09(4) . 1_455 ?
Se1 Sn1 K1 57.49(4) 2_565 . ?
Se1 Sn1 K1 128.83(4) . . ?
Se2 Sn1 K1 118.27(4) . . ?
Se2 Sn1 K1 55.27(3) 2_565 . ?
Zn1 Sn1 K1 94.09(4) . . ?
K1 Sn1 K1 171.82(9) 1_455 . ?
Se1 Zn1 Se1 113.722(18) . 11_566 ?
Se1 Zn1 Se1 113.722(18) . 12_666 ?
Se1 Zn1 Se1 101.27(3) 11_566 12_666 ?
Se1 Zn1 Se1 101.27(3) . 2_565 ?
Se1 Zn1 Se1 113.722(18) 11_566 2_565 ?
Se1 Zn1 Se1 113.722(18) 12_666 2_565 ?
Se1 Zn1 Sn1 129.366(17) . 11_566 ?
Se1 Zn1 Sn1 50.634(16) 11_566 11_566 ?
Se1 Zn1 Sn1 50.634(17) 12_666 11_566 ?
Se1 Zn1 Sn1 129.366(17) 2_565 11_566 ?
Se1 Zn1 Sn1 50.634(17) . . ?
Se1 Zn1 Sn1 129.366(17) 11_566 . ?
Se1 Zn1 Sn1 129.366(17) 12_666 . ?
Se1 Zn1 Sn1 50.634(17) 2_565 . ?
Sn1 Zn1 Sn1 180.0 11_566 . ?
Sn1 Se1 Zn1 78.30(3) . . ?
Sn1 Se1 K2 112.48(4) . . ?
Zn1 Se1 K2 87.97(4) . . ?
Sn1 Se1 K1 84.98(4) . 1_455 ?
Zn1 Se1 K1 126.19(3) . 1_455 ?
K2 Se1 K1 145.00(4) . 1_455 ?
Sn1 Se1 K2 127.43(3) . 9_566 ?
Zn1 Se1 K2 82.58(4) . 9_566 ?
K2 Se1 K2 115.25(2) . 9_566 ?
K1 Se1 K2 68.18(7) 1_455 9_566 ?
Sn1 Se2 Sn1 84.59(4) 7_455 . ?
Sn1 Se2 K1 85.92(4) 7_455 5_655 ?
Sn1 Se2 K1 120.20(3) . 5_655 ?
Sn1 Se2 K1 120.20(3) 7_455 1_455 ?
Sn1 Se2 K1 85.92(4) . 1_455 ?
K1 Se2 K1 146.05(3) 5_655 1_455 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.69
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.861
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.188
####################################################################### 
# 
# 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_p1
_database_code_depnum_ccdc_archive 'CCDC 1465300'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge2 Na2 Se6 Zn'
_chemical_formula_weight         730.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mcm

loop_
_symmetry_equiv_pos_as_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                   7.7568(12)
_cell_length_b                   7.7568(12)
_cell_length_c                   18.734(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1127.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1885
_cell_measurement_theta_min      2.8526
_cell_measurement_theta_max      26.3720

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0750
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    26.797
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_process_details   'face indexed'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3780
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         26.37
_reflns_number_total             338
_reflns_number_gt                332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         338
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.672
_refine_ls_restrained_S_all      1.672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.0000 0.0000 0.1171(4) 0.0416(16) Uani 1 4 d S . .
Ge1 Ge 0.5000 0.0000 0.08532(5) 0.0063(4) Uani 1 4 d S . .
Zn1 Zn 0.5000 0.0000 0.2500 0.0097(5) Uani 1 8 d S . .
Se1 Se 0.33767(10) 0.83767(10) 0.0000 0.0083(4) Uani 1 4 d S . .
Se2 Se 0.33170(8) 0.16830(8) 0.16135(4) 0.0083(4) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0143(19) 0.0143(19) 0.096(5) 0.000 0.000 0.000
Ge1 0.0063(5) 0.0063(5) 0.0065(6) 0.000 0.000 -0.0005(4)
Zn1 0.0110(7) 0.0110(7) 0.0070(8) 0.000 0.000 0.000
Se1 0.0081(5) 0.0081(5) 0.0086(6) 0.000 0.000 -0.0041(5)
Se2 0.0078(4) 0.0078(4) 0.0093(5) -0.00007(18) 0.00007(18) 0.0031(3)

_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
Na1 Se2 3.002(2) . ?
Na1 Se2 3.002(2) 3 ?
Na1 Se2 3.002(2) 2 ?
Na1 Se2 3.002(2) 4 ?
Ge1 Se2 2.3319(10) . ?
Ge1 Se2 2.3319(10) 3_655 ?
Ge1 Se1 2.3928(10) 1_545 ?
Ge1 Se1 2.3928(10) 17_665 ?
Zn1 Se2 2.4832(9) 26 ?
Zn1 Se2 2.4832(9) . ?
Zn1 Se2 2.4832(9) 3_655 ?
Zn1 Se2 2.4832(9) 28_545 ?
Se1 Ge1 2.3928(10) 1_565 ?
Se1 Ge1 2.3928(10) 17_665 ?
Se2 Na1 3.002(2) 29 ?

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 Na1 Se2 147.9(3) . 3 ?
Se2 Na1 Se2 85.62(7) . 2 ?
Se2 Na1 Se2 85.62(7) 3 2 ?
Se2 Na1 Se2 85.62(7) . 4 ?
Se2 Na1 Se2 85.62(7) 3 4 ?
Se2 Na1 Se2 147.9(3) 2 4 ?
Se2 Ge1 Se2 104.69(5) . 3_655 ?
Se2 Ge1 Se1 114.082(18) . 1_545 ?
Se2 Ge1 Se1 114.082(18) 3_655 1_545 ?
Se2 Ge1 Se1 114.082(18) . 17_665 ?
Se2 Ge1 Se1 114.082(18) 3_655 17_665 ?
Se1 Ge1 Se1 96.18(5) 1_545 17_665 ?
Se2 Zn1 Se2 116.57(2) 26 . ?
Se2 Zn1 Se2 116.57(2) 26 3_655 ?
Se2 Zn1 Se2 96.06(4) . 3_655 ?
Se2 Zn1 Se2 96.06(4) 26 28_545 ?
Se2 Zn1 Se2 116.57(2) . 28_545 ?
Se2 Zn1 Se2 116.57(2) 3_655 28_545 ?
Ge1 Se1 Ge1 83.82(5) 1_565 17_665 ?
Ge1 Se2 Zn1 79.62(4) . . ?
Ge1 Se2 Na1 93.87(9) . . ?
Zn1 Se2 Na1 114.01(8) . . ?
Ge1 Se2 Na1 93.87(9) . 29 ?
Zn1 Se2 Na1 114.01(8) . 29 ?
Na1 Se2 Na1 131.98(17) . 29 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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_cc
_database_code_depnum_ccdc_archive 'CCDC 1465301'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge In2 Na2 Se6'
_chemical_formula_weight         821.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.707(3)
_cell_length_b                   8.1157(16)
_cell_length_c                   12.760(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.70(3)
_cell_angle_gamma                90.00
_cell_volume                     1246.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2761
_cell_measurement_theta_min      3.0274
_cell_measurement_theta_max      31.4970

_exptl_crystal_description       Chip
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    23.597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_process_details   'face indexed'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6041
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         31.50
_reflns_number_total             3653
_reflns_number_gt                3348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(9)
_refine_ls_number_reflns         3653
_refine_ls_number_parameters     101
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na -0.2404(3) 0.5736(3) 0.4909(2) 0.0222(7) Uani 1 1 d . . .
Na2 Na 0.5423(3) 0.1830(5) 0.3308(3) 0.0429(10) Uani 1 1 d . . .
In1 In 0.41091(4) 0.56633(6) 0.48767(4) 0.01144(10) Uani 1 1 d . . .
In2 In 0.22705(3) 0.57669(6) 0.68270(4) 0.01067(10) Uani 1 1 d . . .
Ge1 Ge -0.02809(5) 0.77562(8) 0.73835(6) 0.00817(14) Uani 1 1 d . . .
Se1 Se 0.55163(6) 0.50595(9) 0.68397(6) 0.01372(14) Uani 1 1 d . . .
Se2 Se 0.54684(6) 0.75824(9) 0.43028(6) 0.01284(14) Uani 1 1 d . . .
Se3 Se 0.34743(6) 0.30474(8) 0.36947(6) 0.01291(14) Uani 1 1 d . . .
Se4 Se 0.24494(6) 0.72380(8) 0.51195(6) 0.01280(14) Uani 1 1 d . . .
Se5 Se 0.01445(5) 0.54120(8) 0.64993(5) 0.01115(14) Uani 1 1 d . . .
Se6 Se 0.27787(5) 0.26560(8) 0.69221(6) 0.01149(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0281(17) 0.0147(16) 0.0225(17) 0.0017(13) 0.0065(13) -0.0029(12)
Na2 0.0250(18) 0.054(3) 0.044(2) -0.0273(19) 0.0034(17) 0.0115(17)
In1 0.0130(2) 0.0113(2) 0.0105(2) 0.0004(2) 0.00454(17) -0.00099(17)
In2 0.0100(2) 0.0108(2) 0.0113(2) 0.00027(19) 0.00357(17) 0.00108(17)
Ge1 0.0087(3) 0.0073(3) 0.0082(3) -0.0001(3) 0.0023(2) 0.0004(2)
Se1 0.0130(3) 0.0129(3) 0.0135(3) 0.0029(3) 0.0017(2) -0.0043(2)
Se2 0.0146(3) 0.0152(3) 0.0079(3) -0.0013(3) 0.0025(2) -0.0060(3)
Se3 0.0158(3) 0.0101(3) 0.0114(3) 0.0011(3) 0.0024(3) -0.0002(3)
Se4 0.0143(3) 0.0111(3) 0.0139(3) 0.0027(3) 0.0056(3) 0.0021(3)
Se5 0.0092(3) 0.0099(3) 0.0137(3) -0.0041(3) 0.0028(2) 0.0012(2)
Se6 0.0078(3) 0.0095(3) 0.0163(3) -0.0015(3) 0.0026(2) -0.0008(2)

_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
Na1 Se4 2.863(3) 3_445 ?
Na1 Se3 2.876(3) 3_455 ?
Na1 Se6 2.950(3) 3_455 ?
Na1 Se2 2.969(3) 1_455 ?
Na1 Se5 3.234(3) . ?
Na2 Se3 2.852(4) . ?
Na2 Se5 2.871(3) 4_554 ?
Na2 Se4 2.875(4) 3_545 ?
Na2 Se1 3.169(4) 2_564 ?
In1 Se4 2.5683(9) . ?
In1 Se3 2.5792(9) . ?
In1 Se2 2.5994(9) . ?
In1 Se1 2.6152(12) . ?
In2 Se4 2.5578(10) . ?
In2 Se3 2.5706(11) 2_565 ?
In2 Se6 2.5992(9) . ?
In2 Se5 2.6138(10) . ?
Ge1 Se1 2.3351(10) 3_455 ?
Ge1 Se2 2.3419(11) 4_465 ?
Ge1 Se6 2.3456(11) 3_455 ?
Ge1 Se5 2.3613(10) . ?
Se1 Ge1 2.3351(10) 3_545 ?
Se1 Na2 3.169(4) 2_565 ?
Se2 Ge1 2.3419(11) 4_564 ?
Se2 Na1 2.969(3) 1_655 ?
Se3 In2 2.5706(11) 2_564 ?
Se3 Na1 2.876(3) 3_545 ?
Se4 Na1 2.863(3) 3 ?
Se4 Na2 2.875(4) 3_455 ?
Se5 Na2 2.871(3) 4_455 ?
Se6 Ge1 2.3456(11) 3_545 ?
Se6 Na1 2.950(3) 3_545 ?

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
Se4 Na1 Se3 138.20(11) 3_445 3_455 ?
Se4 Na1 Se6 115.55(10) 3_445 3_455 ?
Se3 Na1 Se6 100.88(9) 3_455 3_455 ?
Se4 Na1 Se2 116.34(10) 3_445 1_455 ?
Se3 Na1 Se2 90.50(8) 3_455 1_455 ?
Se6 Na1 Se2 76.76(8) 3_455 1_455 ?
Se4 Na1 Se5 86.72(8) 3_445 . ?
Se3 Na1 Se5 84.70(8) 3_455 . ?
Se6 Na1 Se5 73.33(7) 3_455 . ?
Se2 Na1 Se5 148.16(10) 1_455 . ?
Se3 Na2 Se5 117.95(12) . 4_554 ?
Se3 Na2 Se4 115.14(11) . 3_545 ?
Se5 Na2 Se4 124.54(12) 4_554 3_545 ?
Se3 Na2 Se1 91.47(11) . 2_564 ?
Se5 Na2 Se1 92.73(10) 4_554 2_564 ?
Se4 Na2 Se1 100.94(12) 3_545 2_564 ?
Se4 In1 Se3 111.42(3) . . ?
Se4 In1 Se2 112.42(3) . . ?
Se3 In1 Se2 116.10(3) . . ?
Se4 In1 Se1 108.27(3) . . ?
Se3 In1 Se1 113.29(3) . . ?
Se2 In1 Se1 94.02(3) . . ?
Se4 In2 Se3 115.22(3) . 2_565 ?
Se4 In2 Se6 113.86(3) . . ?
Se3 In2 Se6 104.79(3) 2_565 . ?
Se4 In2 Se5 106.55(4) . . ?
Se3 In2 Se5 117.83(4) 2_565 . ?
Se6 In2 Se5 97.41(3) . . ?
Se1 Ge1 Se2 109.58(4) 3_455 4_465 ?
Se1 Ge1 Se6 118.32(4) 3_455 3_455 ?
Se2 Ge1 Se6 107.49(5) 4_465 3_455 ?
Se1 Ge1 Se5 108.38(4) 3_455 . ?
Se2 Ge1 Se5 109.06(4) 4_465 . ?
Se6 Ge1 Se5 103.62(4) 3_455 . ?
Ge1 Se1 In1 101.89(3) 3_545 . ?
Ge1 Se1 Na2 111.08(7) 3_545 2_565 ?
In1 Se1 Na2 105.87(7) . 2_565 ?
Ge1 Se2 In1 98.06(4) 4_564 . ?
Ge1 Se2 Na1 104.13(7) 4_564 1_655 ?
In1 Se2 Na1 104.84(6) . 1_655 ?
In2 Se3 In1 102.45(3) 2_564 . ?
In2 Se3 Na2 105.12(8) 2_564 . ?
In1 Se3 Na2 105.08(8) . . ?
In2 Se3 Na1 121.68(7) 2_564 3_545 ?
In1 Se3 Na1 108.93(7) . 3_545 ?
Na2 Se3 Na1 112.05(11) . 3_545 ?
In2 Se4 In1 99.86(3) . . ?
In2 Se4 Na1 124.68(6) . 3 ?
In1 Se4 Na1 113.66(7) . 3 ?
In2 Se4 Na2 109.25(9) . 3_455 ?
In1 Se4 Na2 113.85(7) . 3_455 ?
Na1 Se4 Na2 96.15(10) 3 3_455 ?
Ge1 Se5 In2 102.59(3) . . ?
Ge1 Se5 Na2 96.58(9) . 4_455 ?
In2 Se5 Na2 94.98(8) . 4_455 ?
Ge1 Se5 Na1 84.13(6) . . ?
In2 Se5 Na1 150.11(6) . . ?
Na2 Se5 Na1 113.36(9) 4_455 . ?
Ge1 Se6 In2 101.74(3) 3_545 . ?
Ge1 Se6 Na1 91.13(7) 3_545 3_545 ?
In2 Se6 Na1 121.57(6) . 3_545 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.241

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