# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1842640'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Na2Ga2GeSSe5
_chemical_name_common            Na2Ga2GeSSe5
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Na2Ga2GeSSe5
_chemical_formula_sum            'Ga2 Ge Na2 S Se5'
_chemical_formula_weight         684.87

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   12.987(10)
_cell_length_b                   23.653(17)
_cell_length_c                   7.519(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2310(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1680
_cell_measurement_theta_min      3.1373
_cell_measurement_theta_max      27.5126

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.939
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    23.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            3710
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.247
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             985
_reflns_number_gt                955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_max     0.833
_reflns_Friedel_fraction_full    0.833

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0676P)²+15.7724P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     shelxl
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 385 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.20(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         985
_refine_ls_number_parameters     51
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
Ga1 Ga 0.13321(12) 0.13559(6) 0.7205(2) 0.0223(4) Uani 1 1 d . . . . .
Ge1 Ge 0.0000 0.0000 0.7426(3) 0.0244(5) Uani 1 2 d S T P . .
Se1 Se -0.14471(15) 0.02068(7) 0.5664(3) 0.0239(5) Uani 0.5 1 d . . P . .
S1 S -0.14471(15) 0.02068(7) 0.5664(3) 0.0239(5) Uani 0.5 1 d . . P . .
Se2 Se 0.05961(11) 0.13752(6) 0.4267(3) 0.0296(4) Uani 1 1 d . . . . .
Se3 Se 0.04403(12) 0.07748(6) 0.9283(2) 0.0315(4) Uani 1 1 d . . . . .
Na1 Na -0.3310(9) 0.0441(5) 0.7464(14) 0.091(4) 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
Ga1 0.0172(8) 0.0231(7) 0.0266(10) -0.0007(6) -0.0022(6) -0.0009(6)
Ge1 0.0235(11) 0.0222(10) 0.0276(13) 0.000 0.000 0.0002(8)
Se1 0.0214(9) 0.0150(9) 0.0354(14) 0.0053(9) -0.0087(9) 0.0000(7)
S1 0.0214(9) 0.0150(9) 0.0354(14) 0.0053(9) -0.0087(9) 0.0000(7)
Se2 0.0210(8) 0.0403(8) 0.0275(10) 0.0047(7) -0.0014(7) -0.0019(6)
Se3 0.0350(8) 0.0293(8) 0.0303(10) -0.0049(7) 0.0035(7) -0.0045(6)
Na1 0.076(7) 0.142(10) 0.054(7) 0.022(7) 0.021(5) 0.043(7)

_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
Ga1 S1 2.359(3) 3 ?
Ga1 Se1 2.359(3) 3 ?
Ga1 Se2 2.378(3) 3 ?
Ga1 Se3 2.382(3) . ?
Ga1 Se2 2.407(3) . ?
Ge1 S1 2.351(3) 2 ?
Ge1 Se1 2.351(3) 2 ?
Ge1 Se1 2.351(3) . ?
Ge1 Se3 2.374(2) . ?
Ge1 Se3 2.374(2) 2 ?
Se1 Ga1 2.359(3) 11_454 ?
Se1 Na1 2.828(11) . ?
Se1 Na1 2.870(11) 10_454 ?
Se2 Ga1 2.378(3) 11_454 ?
Se2 Na1 2.956(11) 9_554 ?
Se3 Na1 2.996(11) 9 ?
Se3 Na1 3.482(14) 3 ?
Na1 S1 2.870(11) 10_455 ?
Na1 Se1 2.870(11) 10_455 ?
Na1 Se2 2.956(11) 9_455 ?
Na1 Se3 2.996(11) 9_454 ?
Na1 Se3 3.482(14) 11_454 ?

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
S1 Ga1 Se1 0.00(15) 3 3 ?
S1 Ga1 Se2 113.97(9) 3 3 ?
Se1 Ga1 Se2 113.97(9) 3 3 ?
S1 Ga1 Se3 105.49(10) 3 . ?
Se1 Ga1 Se3 105.49(10) 3 . ?
Se2 Ga1 Se3 115.25(9) 3 . ?
S1 Ga1 Se2 101.63(9) 3 . ?
Se1 Ga1 Se2 101.63(9) 3 . ?
Se2 Ga1 Se2 105.07(10) 3 . ?
Se3 Ga1 Se2 114.83(9) . . ?
S1 Ge1 Se1 0.00(12) 2 2 ?
S1 Ge1 Se1 111.39(15) 2 . ?
Se1 Ge1 Se1 111.39(15) 2 . ?
S1 Ge1 Se3 107.44(7) 2 . ?
Se1 Ge1 Se3 107.44(7) 2 . ?
Se1 Ge1 Se3 111.32(7) . . ?
S1 Ge1 Se3 111.32(7) 2 2 ?
Se1 Ge1 Se3 111.32(7) 2 2 ?
Se1 Ge1 Se3 107.44(7) . 2 ?
Se3 Ge1 Se3 107.92(14) . 2 ?
Ge1 Se1 Ga1 104.18(8) . 11_454 ?
Ge1 Se1 Na1 117.1(3) . . ?
Ga1 Se1 Na1 95.4(3) 11_454 . ?
Ge1 Se1 Na1 116.7(2) . 10_454 ?
Ga1 Se1 Na1 105.2(3) 11_454 10_454 ?
Na1 Se1 Na1 114.3(2) . 10_454 ?
Ga1 Se2 Ga1 104.55(10) 11_454 . ?
Ga1 Se2 Na1 110.8(3) 11_454 9_554 ?
Ga1 Se2 Na1 102.5(2) . 9_554 ?
Ge1 Se3 Ga1 100.17(10) . . ?
Ge1 Se3 Na1 113.4(3) . 9 ?
Ga1 Se3 Na1 114.4(3) . 9 ?
Ge1 Se3 Na1 130.3(2) . 3 ?
Ga1 Se3 Na1 79.62(19) . 3 ?
Na1 Se3 Na1 111.4(3) 9 3 ?
Se1 Na1 S1 113.0(4) . 10_455 ?
Se1 Na1 Se1 113.0(4) . 10_455 ?
S1 Na1 Se1 0.00(10) 10_455 10_455 ?
Se1 Na1 Se2 141.0(5) . 9_455 ?
S1 Na1 Se2 87.8(3) 10_455 9_455 ?
Se1 Na1 Se2 87.8(3) 10_455 9_455 ?
Se1 Na1 Se3 97.6(3) . 9_454 ?
S1 Na1 Se3 138.6(5) 10_455 9_454 ?
Se1 Na1 Se3 138.6(5) 10_455 9_454 ?
Se2 Na1 Se3 84.8(3) 9_455 9_454 ?
Se1 Na1 Se3 72.6(3) . 11_454 ?
S1 Na1 Se3 129.8(4) 10_455 11_454 ?
Se1 Na1 Se3 129.8(4) 10_455 11_454 ?
Se2 Na1 Se3 68.9(3) 9_455 11_454 ?
Se3 Na1 Se3 84.6(3) 9_454 11_454 ?

_refine_diff_density_max         1.284
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.240

_shelxl_version_number           2013-2

_shelx_res_file                  
;
TITL 1 in Fdd2
CELL 0.71073  12.9867  23.6533   7.5191  90.000  90.000  90.000
ZERR   8.00   0.0096   0.0167   0.0053   0.000   0.000   0.000
LATT -4
SYMM -X, -Y, Z
SYMM 0.25+X, 0.25-Y, 0.25+Z
SYMM 0.25-X, 0.25+Y, 0.25+Z
SFAC NA S GA GE SE
UNIT 16 8 16 8 40

L.S. 4
BOND
FMAP 2
PLAN 20
acta
exyz se1 s1
eadp se1 s1
omit -3 51.0
omit 2 4 0
omit 0 2 2
WGHT    0.067600   15.772399
FVAR       0.11862
GA1   3    0.133207    0.135592    0.720486    11.00000    0.01722    0.02308 =
         0.02655   -0.00071   -0.00216   -0.00087
GE1   4    0.000000    0.000000    0.742570    10.50000    0.02347    0.02220 =
         0.02762    0.00000    0.00000    0.00023
SE1   5   -0.144706    0.020681    0.566352    10.50000    0.02136    0.01495 =
         0.03543    0.00532   -0.00871    0.00002
S1    2   -0.144706    0.020681    0.566352    10.50000    0.02136    0.01495 =
         0.03543    0.00532   -0.00871    0.00002
SE2   5    0.059607    0.137521    0.426729    11.00000    0.02098    0.04026 =
         0.02754    0.00475   -0.00139   -0.00195
SE3   5    0.044031    0.077480    0.928340    11.00000    0.03504    0.02925 =
         0.03029   -0.00494    0.00351   -0.00446
NA1   1   -0.331042    0.044108    0.746418    11.00000    0.07610    0.14217 =
         0.05355    0.02156    0.02056    0.04319

HKLF 4

REM  1 in Fdd2
REM R1 =  0.0376 for     955 Fo > 4sig(Fo)  and  0.0389 for all     985 data
REM     51 parameters refined using      1 restraints

END

WGHT      0.0609     24.9071

REM Highest difference peak  1.284,  deepest hole -0.984,  1-sigma level  0.240
Q1    1   0.0692  0.1407  0.5776  11.00000  0.05    0.88
Q2    1   0.1085  0.0730  1.0632  11.00000  0.05    0.81
Q3    1   0.0576  0.1247  0.2822  11.00000  0.05    0.62
Q4    1   0.1210  0.0645  0.9758  11.00000  0.05    0.61
Q5    1  -0.0397  0.0898  1.0232  11.00000  0.05    0.60
Q6    1   0.0187 -0.0109  0.8902  11.00000  0.05    0.57
Q7    1   0.1662  0.1259  0.5929  11.00000  0.05    0.56
Q8    1  -0.2324  0.0886  0.6828  11.00000  0.05    0.54
Q9    1   0.1000  0.1939  0.4193  11.00000  0.05    0.54
Q10   1  -0.2663  0.0907  0.6205  11.00000  0.05    0.54
Q11   1   0.0507  0.0870  0.7832  11.00000  0.05    0.54
Q12   1  -0.1410 -0.0292  0.6824  11.00000  0.05    0.52
Q13   1   0.0544  0.1343  0.7006  11.00000  0.05    0.52
Q14   1   0.1547  0.0920  0.6044  11.00000  0.05    0.52
Q15   1  -0.3896  0.0606  0.9187  11.00000  0.05    0.50
Q16   1   0.0519  0.1702  0.8007  11.00000  0.05    0.49
Q17   1   0.2113  0.1358  0.7588  11.00000  0.05    0.49
Q18   1  -0.3226  0.0200  0.4747  11.00000  0.05    0.48
Q19   1   0.1931  0.1091  0.4837  11.00000  0.05    0.47
Q20   1  -0.1444  0.0602  0.4582  11.00000  0.05    0.46
;
_shelx_res_checksum              23204
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1842642'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Na2Ga2GeSe6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga2 Ge Na2 Se6'
_chemical_formula_weight         731.77

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'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   12.985(4)
_cell_length_b                   23.880(8)
_cell_length_c                   7.585(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2352.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.133
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    25.671
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4275
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         25.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.886
_reflns_number_total             956
_reflns_number_gt                888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.634
_reflns_Friedel_fraction_max     0.745
_reflns_Friedel_fraction_full    0.756

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0248P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.00(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         956
_refine_ls_number_parameters     51
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga -0.11865(9) 0.11440(5) 0.25649(17) 0.0177(3) Uani 1 1 d . . . . .
Ge1 Ge -0.2500 0.2500 0.2797(2) 0.0208(4) Uani 1 2 d S T P . .
Se1 Se 0.05800(8) 0.13732(5) 0.21509(18) 0.0237(3) Uani 1 1 d . . . . .
Se2 Se -0.20837(9) 0.17221(5) 0.46362(16) 0.0242(3) Uani 1 1 d . . . . .
Se4 Se -0.14668(9) 0.02035(5) 0.3532(2) 0.0277(3) Uani 1 1 d . . . . .
Na1 Na -0.3347(7) 0.0454(4) 0.5301(10) 0.086(3) 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
Ga1 0.0120(6) 0.0165(6) 0.0245(8) 0.0013(5) -0.0020(5) 0.0004(5)
Ge1 0.0197(9) 0.0162(9) 0.0266(10) 0.000 0.000 -0.0002(7)
Se1 0.0143(6) 0.0331(7) 0.0238(6) 0.0046(6) -0.0016(6) -0.0022(5)
Se2 0.0278(7) 0.0214(6) 0.0233(7) 0.0054(6) 0.0057(6) 0.0043(5)
Se4 0.0228(6) 0.0164(6) 0.0439(8) 0.0063(6) -0.0104(6) -0.0010(6)
Na1 0.069(5) 0.130(8) 0.059(5) 0.017(5) 0.020(4) 0.043(5)

_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
Ga1 Se1 2.3790(17) . ?
Ga1 Se4 2.3904(18) . ?
Ga1 Se2 2.3941(19) . ?
Ga1 Se1 2.407(2) 11_454 ?
Ge1 Se4 2.3782(16) 11_454 ?
Ge1 Se4 2.3782(16) 12_454 ?
Ge1 Se2 2.3853(17) . ?
Ge1 Se2 2.3853(17) 14_455 ?
Se1 Ga1 2.407(2) 3 ?
Se1 Na1 2.954(8) 9_554 ?
Se2 Na1 2.990(8) 3 ?
Se2 Na1 3.480(10) . ?
Se4 Ge1 2.3782(16) 3 ?
Se4 Na1 2.850(8) . ?
Se4 Na1 2.921(8) 10_454 ?
Na1 Se4 2.921(8) 10_455 ?
Na1 Se1 2.954(8) 9_455 ?
Na1 Se2 2.990(8) 11_454 ?

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 Ga1 Se4 113.80(6) . . ?
Se1 Ga1 Se2 115.03(7) . . ?
Se4 Ga1 Se2 105.44(7) . . ?
Se1 Ga1 Se1 105.32(7) . 11_454 ?
Se4 Ga1 Se1 101.86(6) . 11_454 ?
Se2 Ga1 Se1 114.82(7) . 11_454 ?
Se4 Ge1 Se4 111.49(11) 11_454 12_454 ?
Se4 Ge1 Se2 110.58(5) 11_454 . ?
Se4 Ge1 Se2 107.87(4) 12_454 . ?
Se4 Ge1 Se2 107.87(4) 11_454 14_455 ?
Se4 Ge1 Se2 110.58(5) 12_454 14_455 ?
Se2 Ge1 Se2 108.41(10) . 14_455 ?
Ga1 Se1 Ga1 104.86(7) . 3 ?
Ga1 Se1 Na1 110.28(19) . 9_554 ?
Ga1 Se1 Na1 103.70(17) 3 9_554 ?
Ge1 Se2 Ga1 100.11(7) . . ?
Ge1 Se2 Na1 112.97(19) . 3 ?
Ga1 Se2 Na1 114.49(19) . 3 ?
Ge1 Se2 Na1 130.95(14) . . ?
Ga1 Se2 Na1 79.80(13) . . ?
Na1 Se2 Na1 111.2(3) 3 . ?
Ge1 Se4 Ga1 104.05(5) 3 . ?
Ge1 Se4 Na1 117.65(18) 3 . ?
Ga1 Se4 Na1 94.44(19) . . ?
Ge1 Se4 Na1 115.38(16) 3 10_454 ?
Ga1 Se4 Na1 105.1(2) . 10_454 ?
Na1 Se4 Na1 115.93(14) . 10_454 ?
Se4 Na1 Se4 110.7(2) . 10_455 ?
Se4 Na1 Se1 141.6(4) . 9_455 ?
Se4 Na1 Se1 87.8(2) 10_455 9_455 ?
Se4 Na1 Se2 97.8(2) . 11_454 ?
Se4 Na1 Se2 140.2(3) 10_455 11_454 ?
Se1 Na1 Se2 86.3(2) 9_455 11_454 ?
Se4 Na1 Se2 73.2(2) . . ?
Se4 Na1 Se2 128.9(3) 10_455 . ?
Se1 Na1 Se2 69.2(2) 9_455 . ?
Se2 Na1 Se2 85.0(2) 11_454 . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.146

_shelxl_version_number           2013-2

_shelx_res_file                  
;
TITL 1 in Fdd2
CELL 0.71073  12.9850  23.8800   7.5850  90.000  90.000  90.000
ZERR   8.00   0.0040   0.0080   0.0030   0.000   0.000   0.000
LATT -4
SYMM -X, -Y, Z
SYMM 0.25+X, 0.25-Y, 0.25+Z
SYMM 0.25-X, 0.25+Y, 0.25+Z
SFAC NA GA GE SE
UNIT 16 16 8 48

L.S. 4
BOND
FMAP 2
PLAN 20
omit -3 51.0

ACTA
WGHT    0.024800
FVAR       0.06473
GA1   2   -0.118646    0.114395    0.256488    11.00000    0.01196    0.01650 =
         0.02451    0.00134   -0.00203    0.00043
GE1   3   -0.250000    0.250000    0.279680    10.50000    0.01966    0.01617 =
         0.02663    0.00000    0.00000   -0.00020
SE1   4    0.058000    0.137324    0.215094    11.00000    0.01431    0.03312 =
         0.02376    0.00460   -0.00161   -0.00217
SE2   4   -0.208374    0.172209    0.463619    11.00000    0.02777    0.02136 =
         0.02334    0.00539    0.00567    0.00433
SE4   4   -0.146682    0.020352    0.353204    11.00000    0.02277    0.01644 =
         0.04386    0.00627   -0.01043   -0.00104
NA1   1   -0.334701    0.045450    0.530106    11.00000    0.06902    0.13031 =
         0.05892    0.01690    0.01971    0.04328

HKLF 4

REM  1 in Fdd2
REM R1 =  0.0272 for     888 Fo > 4sig(Fo)  and  0.0318 for all     956 data
REM     51 parameters refined using      1 restraints

END

WGHT      0.0365      0.0000

REM Highest difference peak  0.554,  deepest hole -0.984,  1-sigma level  0.146
Q1    1  -0.1055 -0.0219  0.2765  11.00000  0.05    0.55
Q2    1  -0.1773  0.2596  0.5290  11.00000  0.05    0.53
Q3    1  -0.1452  0.2691  0.3702  11.00000  0.05    0.52
Q4    1  -0.1773  0.1871  0.2495  11.00000  0.05    0.51
Q5    1  -0.2252  0.0202  0.4597  11.00000  0.05    0.50
Q6    1  -0.3383  0.0589  0.5184  11.00000  0.05    0.47
Q7    1  -0.1089  0.1363  0.3575  11.00000  0.05    0.47
Q8    1  -0.3636  0.0112  0.4693  11.00000  0.05    0.45
Q9    1  -0.2532  0.1808  0.2032  11.00000  0.05    0.44
Q10   1   0.0256  0.2084  0.0645  11.00000  0.05    0.44
Q11   1  -0.1513  0.0721  0.4075  11.00000  0.05    0.42
Q12   1  -0.1599 -0.0070  0.4810  11.00000  0.05    0.42
Q13   1  -0.1394  0.1228  0.4933  11.00000  0.05    0.41
Q14   1  -0.1556  0.0380  0.4754  11.00000  0.05    0.40
Q15   1  -0.0351 -0.0023  0.2786  11.00000  0.05    0.39
Q16   1   0.0745  0.1615  0.1403  11.00000  0.05    0.39
Q17   1  -0.3003  0.1780  0.3485  11.00000  0.05    0.39
Q18   1   0.0371  0.1007  0.0663  11.00000  0.05    0.39
Q19   1  -0.0747  0.0720  0.4282  11.00000  0.05    0.38
Q20   1  -0.1571  0.1090  0.3717  11.00000  0.05    0.38
;
_shelx_res_checksum              50486
####################################################################### 
# 
# 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 1842644'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Na2Ga2SnSe6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga2 Na2 Se6 Sn'
_chemical_formula_weight         777.87

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'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   13.329(3)
_cell_length_b                   24.291(7)
_cell_length_c                   7.621(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2467.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.188
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    24.058
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4514
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         25.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1148
_reflns_number_gt                1116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0332P)²+9.6536P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 503 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.941(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1148
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_restrained_S_all      1.695
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
Ga1 Ga 0.11906(9) 0.11419(5) 0.34250(17) 0.0189(4) Uani 0.5 1 d . . P . .
Sn1 Sn 0.11906(9) 0.11419(5) 0.34250(17) 0.0189(4) Uani 0.5 1 d . . P . .
Ga2 Ga 0.2500 0.2500 0.3150(3) 0.0121(5) Uani 1 2 d S T P . .
Se1 Se -0.05731(11) 0.13753(7) 0.3907(2) 0.0235(4) Uani 1 1 d . . . . .
Se2 Se 0.20922(12) 0.17211(6) 0.1294(2) 0.0218(4) Uani 1 1 d . . . . .
Se3 Se 0.14642(11) 0.01878(6) 0.2431(2) 0.0225(4) Uani 1 1 d . . . . .
Na1 Na -0.1674(8) 0.0470(5) 0.5681(14) 0.077(3) 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
Ga1 0.0160(6) 0.0188(6) 0.0220(7) -0.0012(5) -0.0013(5) -0.0012(5)
Sn1 0.0160(6) 0.0188(6) 0.0220(7) -0.0012(5) -0.0013(5) -0.0012(5)
Ga2 0.0145(10) 0.0079(9) 0.0138(10) 0.000 0.000 0.0013(8)
Se1 0.0180(8) 0.0314(9) 0.0212(8) -0.0044(6) -0.0006(6) 0.0008(6)
Se2 0.0278(8) 0.0189(7) 0.0187(7) -0.0043(6) 0.0044(6) -0.0023(6)
Se3 0.0201(7) 0.0155(8) 0.0319(9) -0.0022(6) -0.0062(7) -0.0002(6)
Na1 0.060(6) 0.122(9) 0.049(6) -0.022(6) 0.022(4) -0.037(6)

_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
Ga1 Se1 2.446(2) . ?
Ga1 Se2 2.462(2) . ?
Ga1 Se3 2.4654(19) . ?
Ga1 Se1 2.476(2) 3 ?
Ga2 Se3 2.4207(18) 3 ?
Ga2 Se3 2.4207(18) 4 ?
Ga2 Se2 2.4239(19) . ?
Ga2 Se2 2.4239(19) 14 ?
Se1 Sn1 2.476(2) 11_454 ?
Se1 Ga1 2.476(2) 11_454 ?
Se1 Na1 2.969(11) . ?
Se2 Na1 3.007(11) 3_554 ?
Se2 Na1 3.486(13) 9_554 ?
Se3 Ga2 2.4207(18) 11_454 ?
Se3 Na1 2.899(10) 9_554 ?
Se3 Na1 2.961(10) 2 ?
Na1 Se3 2.899(10) 9_455 ?
Na1 Se3 2.961(10) 2 ?
Na1 Se2 3.007(11) 11_455 ?
Na1 Se2 3.486(13) 9_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
Se1 Ga1 Se2 115.83(8) . . ?
Se1 Ga1 Se3 113.96(7) . . ?
Se2 Ga1 Se3 105.21(7) . . ?
Se1 Ga1 Se1 104.30(8) . 3 ?
Se2 Ga1 Se1 114.94(7) . 3 ?
Se3 Ga1 Se1 101.98(7) . 3 ?
Se3 Ga2 Se3 111.78(12) 3 4 ?
Se3 Ga2 Se2 111.16(5) 3 . ?
Se3 Ga2 Se2 107.07(5) 4 . ?
Se3 Ga2 Se2 107.07(5) 3 14 ?
Se3 Ga2 Se2 111.16(5) 4 14 ?
Se2 Ga2 Se2 108.61(11) . 14 ?
Ga1 Se1 Sn1 103.84(7) . 11_454 ?
Ga1 Se1 Ga1 103.84(7) . 11_454 ?
Sn1 Se1 Ga1 0.00(8) 11_454 11_454 ?
Ga1 Se1 Na1 111.8(3) . . ?
Sn1 Se1 Na1 102.1(2) 11_454 . ?
Ga1 Se1 Na1 102.1(2) 11_454 . ?
Ga2 Se2 Ga1 99.82(8) . . ?
Ga2 Se2 Na1 113.1(2) . 3_554 ?
Ga1 Se2 Na1 112.9(2) . 3_554 ?
Ga2 Se2 Na1 130.75(19) . 9_554 ?
Ga1 Se2 Na1 79.66(17) . 9_554 ?
Na1 Se2 Na1 112.1(3) 3_554 9_554 ?
Ga2 Se3 Ga1 103.31(6) 11_454 . ?
Ga2 Se3 Na1 118.5(2) 11_454 9_554 ?
Ga1 Se3 Na1 92.6(2) . 9_554 ?
Ga2 Se3 Na1 116.3(2) 11_454 2 ?
Ga1 Se3 Na1 105.3(3) . 2 ?
Na1 Se3 Na1 115.57(18) 9_554 2 ?
Se3 Na1 Se1 143.9(5) 9_455 . ?
Se3 Na1 Se3 109.8(3) 9_455 2 ?
Se1 Na1 Se3 88.4(3) . 2 ?
Se3 Na1 Se2 100.2(3) 9_455 11_455 ?
Se1 Na1 Se2 84.1(3) . 11_455 ?
Se3 Na1 Se2 137.9(4) 2 11_455 ?
Se3 Na1 Se2 75.0(3) 9_455 9_455 ?
Se1 Na1 Se2 69.4(3) . 9_455 ?
Se3 Na1 Se2 128.8(4) 2 9_455 ?
Se2 Na1 Se2 86.7(3) 11_455 9_455 ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-2

_shelx_res_file                  
;
TITL a in Fdd2
CELL 0.71073  13.3290  24.2910   7.6210  90.000  90.000  90.000
ZERR   8.00   0.0030   0.0070   0.0020   0.000   0.000   0.000
LATT -4
SYMM -X, -Y, Z
SYMM 0.25+X, 0.25-Y, 0.25+Z
SYMM 0.25-X, 0.25+Y, 0.25+Z
SFAC NA GA SE SN
UNIT 16 16 48 8

L.S. 4
BOND
FMAP 2
PLAN 20
acta
omit -3 51.0
omit 2 10 0
exyz GA1 SN1
eadp ga1 sn1
WGHT    0.033200    9.653601
EXTI    0.000616
FVAR       0.05494
GA1   2    0.119064    0.114193    0.342501    10.50000    0.01604    0.01880 =
         0.02201   -0.00115   -0.00130   -0.00119
SN1   4    0.119064    0.114193    0.342501    10.50000    0.01604    0.01880 =
         0.02201   -0.00115   -0.00130   -0.00119
GA2   2    0.250000    0.250000    0.314985    10.50000    0.01451    0.00794 =
         0.01378    0.00000    0.00000    0.00133
SE1   3   -0.057311    0.137526    0.390702    11.00000    0.01802    0.03138 =
         0.02123   -0.00438   -0.00061    0.00084
SE2   3    0.209220    0.172115    0.129404    11.00000    0.02785    0.01892 =
         0.01872   -0.00426    0.00441   -0.00230
SE3   3    0.146419    0.018780    0.243112    11.00000    0.02012    0.01551 =
         0.03195   -0.00219   -0.00617   -0.00018
NA1   1   -0.167440    0.047024    0.568094    11.00000    0.06010    0.12228 =
         0.04915   -0.02180    0.02227   -0.03744

HKLF 4

REM  a in Fdd2
REM R1 =  0.0312 for    1116 Fo > 4sig(Fo)  and  0.0321 for all    1148 data
REM     52 parameters refined using      1 restraints

END

WGHT      0.0437    135.2117

REM Highest difference peak  0.959,  deepest hole -0.614,  1-sigma level  0.141
Q1    1   0.2512  0.2566  0.3676  11.00000  0.05    0.96
Q2    1   0.2822  0.2495  0.2961  11.00000  0.05    0.81
Q3    1  -0.1629  0.0026  0.7155  11.00000  0.05    0.49
Q4    1   0.1443  0.0370  0.1308  11.00000  0.05    0.48
Q5    1   0.1708  0.1915  0.0699  11.00000  0.05    0.47
Q6    1  -0.0887  0.0362  0.7174  11.00000  0.05    0.46
Q7    1   0.3236  0.3059  0.3813  11.00000  0.05    0.43
Q8    1   0.1594 -0.0111  0.4102  11.00000  0.05    0.42
Q9    1  -0.2643  0.0840  0.4102  11.00000  0.05    0.39
Q10   1  -0.2617  0.0552  0.3971  11.00000  0.05    0.37
Q11   1  -0.1459  0.0100  0.5863  11.00000  0.05    0.37
Q12   1  -0.1649  0.0574  0.5952  11.00000  0.05    0.37
Q13   1   0.2106  0.1640  0.0105  11.00000  0.05    0.36
Q14   1   0.0386  0.1803  0.3107  11.00000  0.05    0.35
Q15   1   0.2298  0.2034 -0.1007  11.00000  0.05    0.35
Q16   1   0.2785  0.0912  0.3795  11.00000  0.05    0.35
Q17   1   0.1109  0.2822  0.1154  11.00000  0.05    0.35
Q18   1  -0.0375  0.1702  0.5200  11.00000  0.05    0.34
Q19   1  -0.2124  0.0557  0.4942  11.00000  0.05    0.33
Q20   1   0.1016  0.0276  0.3091  11.00000  0.05    0.33
;
_shelx_res_checksum              27258
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1842643'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Na2Ga2SnSSe5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga2 Na2 S Se5 Sn'
_chemical_formula_weight         730.97

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   13.264(4)
_cell_length_b                   23.936(7)
_cell_length_c                   7.514(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2385.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.070
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    22.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4337
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             1066
_reflns_number_gt                1031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.939

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0326P)²+27.1823P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.961(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1066
_refine_ls_number_parameters     51
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_restrained_S_all      1.503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.11685(10) 0.38593(5) 0.68890(17) 0.0202(3) Uani 0.45 1 d . . P . .
Ga1 Ga 0.11685(10) 0.38593(5) 0.68890(17) 0.0202(3) Uani 0.55 1 d . . P . .
Ga2 Ga 0.2500 0.2500 0.7160(3) 0.0176(5) Uani 0.9 2 d S T P . .
Sn2 Sn 0.2500 0.2500 0.7160(3) 0.0176(5) Uani 0.1 2 d S T P . .
Se1 Se 0.14494(16) 0.48130(9) 0.7879(3) 0.0221(5) Uani 0.5 1 d . . P . .
S1 S 0.14494(16) 0.48130(9) 0.7879(3) 0.0221(5) Uani 0.5 1 d . . P . .
Se2 Se -0.05981(12) 0.36230(7) 0.6373(2) 0.0294(5) Uani 1 1 d . . . . .
Se3 Se 0.20674(13) 0.32755(7) 0.9041(2) 0.0288(4) Uani 1 1 d . . . . .
Na1 Na -0.1725(9) 0.4558(6) 0.4665(14) 0.087(4) 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
Sn1 0.0154(6) 0.0226(6) 0.0226(7) -0.0014(5) 0.0011(5) 0.0011(5)
Ga1 0.0154(6) 0.0226(6) 0.0226(7) -0.0014(5) 0.0011(5) 0.0011(5)
Ga2 0.0172(10) 0.0175(10) 0.0181(11) 0.000 0.000 -0.0020(8)
Sn2 0.0172(10) 0.0175(10) 0.0181(11) 0.000 0.000 -0.0020(8)
Se1 0.0202(10) 0.0173(11) 0.0288(12) -0.0039(10) 0.0060(9) 0.0019(8)
S1 0.0202(10) 0.0173(11) 0.0288(12) -0.0039(10) 0.0060(9) 0.0019(8)
Se2 0.0228(9) 0.0397(10) 0.0258(9) -0.0062(7) 0.0009(7) 0.0004(7)
Se3 0.0319(9) 0.0293(8) 0.0251(9) -0.0048(7) -0.0043(7) 0.0025(7)
Na1 0.069(7) 0.137(11) 0.057(6) -0.027(7) -0.026(5) 0.034(7)

_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
Sn1 Se1 2.430(3) . ?
Sn1 Se2 2.441(2) . ?
Sn1 Se3 2.447(2) . ?
Sn1 Se2 2.467(2) 7_554 ?
Ga2 S1 2.385(2) 8_544 ?
Ga2 Se1 2.385(2) 8_544 ?
Ga2 S1 2.385(2) 7_554 ?
Ga2 Se1 2.385(2) 7_554 ?
Ga2 Se3 2.402(2) . ?
Ga2 Se3 2.402(2) 14 ?
Se1 Sn2 2.385(2) 15_455 ?
Se1 Ga2 2.385(2) 15_455 ?
Se1 Na1 2.834(11) 9 ?
Se1 Na1 2.870(10) 2_565 ?
Se2 Ga1 2.467(2) 15_455 ?
Se2 Sn1 2.467(2) 15_455 ?
Se2 Na1 2.982(12) . ?
Se3 Na1 3.015(12) 7 ?
Se3 Na1 3.494(14) 9 ?
Na1 S1 2.834(11) 9_454 ?
Na1 Se1 2.834(11) 9_454 ?
Na1 S1 2.870(10) 2_565 ?
Na1 Se1 2.870(10) 2_565 ?
Na1 Se3 3.015(12) 15_454 ?
Na1 Se3 3.494(14) 9_454 ?

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 Sn1 Se2 114.42(8) . . ?
Se1 Sn1 Se3 105.03(8) . . ?
Se2 Sn1 Se3 116.13(8) . . ?
Se1 Sn1 Se2 101.82(8) . 7_554 ?
Se2 Sn1 Se2 103.68(8) . 7_554 ?
Se3 Sn1 Se2 115.13(8) . 7_554 ?
S1 Ga2 Se1 0.00(11) 8_544 8_544 ?
S1 Ga2 S1 111.73(14) 8_544 7_554 ?
Se1 Ga2 S1 111.73(14) 8_544 7_554 ?
S1 Ga2 Se1 111.73(14) 8_544 7_554 ?
Se1 Ga2 Se1 111.73(14) 8_544 7_554 ?
S1 Ga2 Se1 0.00(13) 7_554 7_554 ?
S1 Ga2 Se3 106.41(7) 8_544 . ?
Se1 Ga2 Se3 106.41(7) 8_544 . ?
S1 Ga2 Se3 112.18(7) 7_554 . ?
Se1 Ga2 Se3 112.18(7) 7_554 . ?
S1 Ga2 Se3 112.18(7) 8_544 14 ?
Se1 Ga2 Se3 112.18(7) 8_544 14 ?
S1 Ga2 Se3 106.41(7) 7_554 14 ?
Se1 Ga2 Se3 106.41(7) 7_554 14 ?
Se3 Ga2 Se3 107.95(12) . 14 ?
Sn2 Se1 Ga2 0.00(8) 15_455 15_455 ?
Sn2 Se1 Sn1 102.98(8) 15_455 . ?
Ga2 Se1 Sn1 102.98(8) 15_455 . ?
Sn2 Se1 Na1 117.6(3) 15_455 9 ?
Ga2 Se1 Na1 117.6(3) 15_455 9 ?
Sn1 Se1 Na1 94.2(3) . 9 ?
Sn2 Se1 Na1 118.5(2) 15_455 2_565 ?
Ga2 Se1 Na1 118.5(2) 15_455 2_565 ?
Sn1 Se1 Na1 104.8(3) . 2_565 ?
Na1 Se1 Na1 113.7(2) 9 2_565 ?
Sn1 Se2 Ga1 103.21(8) . 15_455 ?
Sn1 Se2 Sn1 103.21(8) . 15_455 ?
Ga1 Se2 Sn1 0.00(6) 15_455 15_455 ?
Sn1 Se2 Na1 112.1(3) . . ?
Ga1 Se2 Na1 100.6(2) 15_455 . ?
Sn1 Se2 Na1 100.6(2) 15_455 . ?
Ga2 Se3 Sn1 99.73(8) . . ?
Ga2 Se3 Na1 112.9(3) . 7 ?
Sn1 Se3 Na1 112.9(2) . 7 ?
Ga2 Se3 Na1 130.4(2) . 9 ?
Sn1 Se3 Na1 79.07(18) . 9 ?
Na1 Se3 Na1 112.9(4) 7 9 ?
S1 Na1 Se1 0.00(4) 9_454 9_454 ?
S1 Na1 S1 113.2(4) 9_454 2_565 ?
Se1 Na1 S1 113.2(4) 9_454 2_565 ?
S1 Na1 Se1 113.2(4) 9_454 2_565 ?
Se1 Na1 Se1 113.2(4) 9_454 2_565 ?
S1 Na1 Se1 0.00(11) 2_565 2_565 ?
S1 Na1 Se2 142.5(5) 9_454 . ?
Se1 Na1 Se2 142.5(5) 9_454 . ?
S1 Na1 Se2 88.1(3) 2_565 . ?
Se1 Na1 Se2 88.1(3) 2_565 . ?
S1 Na1 Se3 100.0(3) 9_454 15_454 ?
Se1 Na1 Se3 100.0(3) 9_454 15_454 ?
S1 Na1 Se3 136.2(5) 2_565 15_454 ?
Se1 Na1 Se3 136.2(5) 2_565 15_454 ?
Se2 Na1 Se3 81.4(3) . 15_454 ?
S1 Na1 Se3 74.6(3) 9_454 9_454 ?
Se1 Na1 Se3 74.6(3) 9_454 9_454 ?
S1 Na1 Se3 129.2(4) 2_565 9_454 ?
Se1 Na1 Se3 129.2(4) 2_565 9_454 ?
Se2 Na1 Se3 68.2(3) . 9_454 ?
Se3 Na1 Se3 85.6(3) 15_454 9_454 ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.178

_shelxl_version_number           2013-2

_shelx_res_file                  
;
TITL 1 in Fdd2
CELL 0.71073  13.2640  23.9360   7.5140  90.000  90.000  90.000
ZERR   8.00   0.0040   0.0070   0.0020   0.000   0.000   0.000
LATT -4
SYMM -X, -Y, Z
SYMM 0.25+X, 0.25-Y, 0.25+Z
SYMM 0.25-X, 0.25+Y, 0.25+Z
SFAC NA S GA SE SN
UNIT 16 8 16 40 8

L.S. 4
BOND
acta
FMAP 2
PLAN 20
exyz sn1 ga1
eadp sn1 ga1
exyz sn2 ga2
eadp sn2 ga2
exyz se1 s1
eadp se1 s1

omit -3 51.0
omit 1 1 -1
omit 2 2 0
omit 2 6 0
omit 2 8 0
omit 0 2 2
omit 4 4 0
omit 0 2 -2
WGHT    0.032600   27.182302
FVAR       0.04944
SN1   5    0.116852    0.385925    0.688898    10.45000    0.01538    0.02265 =
         0.02257   -0.00143    0.00113    0.00111
GA1   3    0.116852    0.385925    0.688898    10.55000    0.01538    0.02265 =
         0.02257   -0.00143    0.00113    0.00111
GA2   3    0.250000    0.250000    0.716025    10.45000    0.01724    0.01748 =
         0.01814    0.00000    0.00000   -0.00201
SN2   5    0.250000    0.250000    0.716025    10.05000    0.01724    0.01748 =
         0.01814    0.00000    0.00000   -0.00201
SE1   4    0.144942    0.481297    0.787934    10.50000    0.02022    0.01727 =
         0.02883   -0.00388    0.00598    0.00188
S1    2    0.144942    0.481297    0.787934    10.50000    0.02022    0.01727 =
         0.02883   -0.00388    0.00598    0.00188
SE2   4   -0.059806    0.362305    0.637255    11.00000    0.02280    0.03974 =
         0.02580   -0.00617    0.00093    0.00041
SE3   4    0.206739    0.327554    0.904056    11.00000    0.03193    0.02932 =
         0.02513   -0.00482   -0.00429    0.00247
NA1   1   -0.172534    0.455807    0.466491    11.00000    0.06885    0.13681 =
         0.05673   -0.02730   -0.02607    0.03381

HKLF 4

REM  1 in Fdd2
REM R1 =  0.0338 for    1031 Fo > 4sig(Fo)  and  0.0352 for all    1066 data
REM     51 parameters refined using      1 restraints

END

WGHT      0.0423    108.6114

REM Highest difference peak  0.690,  deepest hole -0.842,  1-sigma level  0.178
Q1    1   0.1217  0.4178  0.7818  11.00000  0.05    0.69
Q2    1   0.1552  0.4600  0.7383  11.00000  0.05    0.63
Q3    1   0.1439  0.4364  0.6257  11.00000  0.05    0.62
Q4    1   0.1528  0.4964  0.7899  11.00000  0.05    0.60
Q5    1   0.1337  0.4732  0.8410  11.00000  0.05    0.59
Q6    1   0.1453  0.4882  0.8260  11.00000  0.05    0.57
Q7    1   0.1180  0.4865  0.7338  11.00000  0.05    0.55
Q8    1  -0.1388  0.4911  0.3722  11.00000  0.05    0.50
Q9    1  -0.0556  0.3914  0.5313  11.00000  0.05    0.50
Q10   1  -0.1226  0.3347  0.7497  11.00000  0.05    0.50
Q11   1   0.1380  0.2882  0.9876  11.00000  0.05    0.48
Q12   1   0.2648  0.2417  0.7504  11.00000  0.05    0.48
Q13   1   0.1206  0.2525  0.9621  11.00000  0.05    0.47
Q14   1   0.1420  0.3277  0.7635  11.00000  0.05    0.45
Q15   1   0.1719  0.2776  0.8816  11.00000  0.05    0.44
Q16   1  -0.1348  0.3928  0.5336  11.00000  0.05    0.43
Q17   1  -0.1254  0.4990  0.5313  11.00000  0.05    0.42
Q18   1   0.2869  0.4690  0.5814  11.00000  0.05    0.41
Q19   1  -0.1722  0.3054  0.5900  11.00000  0.05    0.41
Q20   1  -0.1088  0.3723  0.5009  11.00000  0.05    0.41
;
_shelx_res_checksum              30503
